WorldWideScience

Sample records for lowest occupied molecular

  1. Density functional theory, comparative vibrational spectroscopic studies, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis of Linezolid

    Science.gov (United States)

    Rajalakshmi, K.; Gunasekaran, S.; Kumaresan, S.

    2015-06-01

    The Fourier transform infrared spectra and Fourier transform Raman spectra of Linezolid have been recorded in the regions 4,000-400 and 4,000-100 cm-1, respectively. Utilizing the observed Fourier transform infrared spectra and Fourier transform Raman spectra data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory with 6-31G(d,p), 6-311G(d,p) and M06-2X/6-31G(d,p) levels. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of Linezolid is reported. Mulliken's net charges have also been calculated. Ultraviolet-visible spectrum of the title molecule has also been calculated using time-dependent density functional method. Besides, molecular electrostatic potential, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis and several thermodynamic properties have been performed by the density functional theoretical method.

  2. Pinning of fullerene lowest unoccupied molecular orbital edge at the interface with standing up copper phthalocyanine

    International Nuclear Information System (INIS)

    Wang, Chenggong; Irfan, Irfan; Turinske, Alexander J.; Gao, Yongli

    2012-01-01

    The electronic structure evolution of interfaces of fullerene (C 60 ) with copper phthalocyanine (CuPc) on highly oriented pyrolitic graphite (HOPG) and on native silicon oxide has been investigated with ultra-violet photoemission spectroscopy and inverse photoemission spectroscopy. The lowest unoccupied molecular orbital edge of C 60 was found to be pinned at the interface with CuPc on SiO 2 . A substantial difference in the electron affinity of CuPc on the two substrates was observed as the orientation of CuPc is lying flat on HOPG and standing up on SiO 2 . The ionization potential and electron affinity of C 60 were not affected by the orientation of CuPc due to the spherical symmetry of C 60 molecules. We observed band bending in C 60 on the standing-up orientation of CuPc molecules, while the energy levels of C 60 on the flat lying orientation of CuPc molecules were observed to be flat. - Highlights: ► Orientation of copper phthalocyanine (CuPc) on ordered graphite and silicon oxide. ► Pinning of lowest unoccupied molecular orbital edge of C60 to the Fermi level on CuPc. ► No C60 pinning or band bending was observed on flat laying CuPc. ► Results are useful for organic photovoltaic and organic light emitting diode research.

  3. 9Å structure of the COPI coat reveals that the Arf1 GTPase occupies two contrasting molecular environments.

    Science.gov (United States)

    Dodonova, Svetlana O; Aderhold, Patrick; Kopp, Juergen; Ganeva, Iva; Röhling, Simone; Hagen, Wim J H; Sinning, Irmgard; Wieland, Felix; Briggs, John A G

    2017-06-16

    COPI coated vesicles mediate trafficking within the Golgi apparatus and between the Golgi and the endoplasmic reticulum. Assembly of a COPI coated vesicle is initiated by the small GTPase Arf1 that recruits the coatomer complex to the membrane, triggering polymerization and budding. The vesicle uncoats before fusion with a target membrane. Coat components are structurally conserved between COPI and clathrin/adaptor proteins. Using cryo-electron tomography and subtomogram averaging, we determined the structure of the COPI coat assembled on membranes in vitro at 9 Å resolution. We also obtained a 2.57 Å resolution crystal structure of βδ-COP. By combining these structures we built a molecular model of the coat. We additionally determined the coat structure in the presence of ArfGAP proteins that regulate coat dissociation. We found that Arf1 occupies contrasting molecular environments within the coat, leading us to hypothesize that some Arf1 molecules may regulate vesicle assembly while others regulate coat disassembly.

  4. Combined experimental powder X-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin

    International Nuclear Information System (INIS)

    Oliveira, Djalma Menezes de; Mussel, Wagner da Nova; Duarte, Lucienir Pains; Silva, Gracia Divina de Fatima; Duarte, Helio Anderson; Gomes, Elionai Cassiana de Lima; Guimaraes, Luciana; Vieira Filho, Sidney A.

    2012-01-01

    Friedelin molecular conformers were obtained by Density Functional Theory (DFT) and by ab initio structure determination from powder X-ray diffraction. Their conformers with the five rings in chair-chair-chair-boat-boat, and with all rings in chair, are energy degenerated in gas-phase according to DFT results. The powder diffraction data reveals that rings A, B and C of friedelin are in chair, and rings D and E in boat-boat, conformation. The high correlation values among powder diffraction data, DFT and reported single crystal data indicate that the use of conventional X-ray diffractometer can be applied in routine laboratory analysis in the absence of a single-crystal diffractometer. (author)

  5. Combined experimental powder X-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Djalma Menezes de; Mussel, Wagner da Nova; Duarte, Lucienir Pains; Silva, Gracia Divina de Fatima; Duarte, Helio Anderson; Gomes, Elionai Cassiana de Lima [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Dept. de Quimica; Guimaraes, Luciana [Universidade Federal de Sao Joao Del-Rei (UFSJ), MG (Brazil). Dept. de Ciencias Naturais; Vieira Filho, Sidney A., E-mail: bibo@ef.ufop.br [Universidade Federal de Ouro Preto (UFOP), MG (Brazil). Dept. de Farmacia

    2012-07-01

    Friedelin molecular conformers were obtained by Density Functional Theory (DFT) and by ab initio structure determination from powder X-ray diffraction. Their conformers with the five rings in chair-chair-chair-boat-boat, and with all rings in chair, are energy degenerated in gas-phase according to DFT results. The powder diffraction data reveals that rings A, B and C of friedelin are in chair, and rings D and E in boat-boat, conformation. The high correlation values among powder diffraction data, DFT and reported single crystal data indicate that the use of conventional X-ray diffractometer can be applied in routine laboratory analysis in the absence of a single-crystal diffractometer. (author)

  6. Relativistic four-component potential energy curves for the lowest 23 covalent states of molecular bromine (Br2).

    Science.gov (United States)

    Gomes, José da Silva; Gargano, Ricardo; Martins, João B L; M de Macedo, Luiz Guilherme

    2014-08-07

    The covalent excited states and ground state of the Br2 molecule has been investigated by using four-component relativistic COSCI and MRCISD methods. These methods were performed for all covalent states in the representation Ω((±)). Calculated potential energy curves (PECs) were obtained at the four-component COSCI level, and spectroscopic constants (R(e), D(e), D0, ω(e), ω(e)x(e), ω(e)y(e), B(e), α(e), γ(e), Te, Dv) for bounded states are reported. The vertical excitations for all covalent states are reported at COSCI, MRCISD, and MRCISD+Q levels. We also present spectroscopic constants for two weakly bounded states (A':(1)2u and B':(1)0(-)u) not yet reported in the literature, as well as accurate analytical curves for all five relativistic molecular bounded sates [the ground state X:0 g(+) and the excited states A:(1)1(u), B:(1)0(u)(+), C:(2)1(u), and B':(1)0(u)(-)] found in this work.

  7. Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

    DEFF Research Database (Denmark)

    García Lastra, Juan Maria; Cook, P. L.; Himpsel, F. J.

    2010-01-01

    Porphyrins are widely used as dye molecules in solar cells. Knowing the energies of their frontier orbitals is crucial for optimizing the energy level structure of solar cells. We use near edge x-ray absorption fine structure (NEXAFS) spectroscopy to obtain the energy of the lowest unoccupied...... molecular orbital (LUMO) with respect to the N-1s core level of the molecule. A systematic energy shift of the N-1s to LUMO transition is found along a series of 3d metal octaethylporphyrins and explained by density functional theory. It is mainly due to a shift of the N-1s level rather than a shift...

  8. Construction in Occupied Spaces

    Directory of Open Access Journals (Sweden)

    Ward Andrew E.

    2017-06-01

    Full Text Available Conducting construction activities in occupied environments presents a great challenge due to the additional logistical requirements and the presence of the building occupants. The aim of this research is to gather and evaluate the means and methods to successfully plan, manage, and execute construction activities in occupied spaces in an effort to provide consolidated industry tools and strategies for maintaining a schedule and minimizing the impact on the occupants. The methodology of the research utilizes an exploratory approach to gather qualitative data. The data was collected through interviews with industry professionals to identify industry best practices. The semi-structured interviews provided a platform for the documents, lessons learned, and the techniques and strategies used for occupied construction by the construction industry. The information obtained in the interview process identified six themes that are critical to achieving and maintaining quality in occupied construction. These themes of the schedule, cost, customer satisfaction, planning, fire/life safety and utilities, and contractor management are reviewed in detail, and the paper discusses how to manage each element. The analysis and extracted management techniques, procedures and strategies can be used by the construction industry for future projects by focusing on the critical aspects of occupied construction and the manner in which to succeed with it.

  9. Construction in Occupied Spaces

    Science.gov (United States)

    Ward, Andrew E.; Azhar, Salman; Khalfan, Malik

    2017-06-01

    Conducting construction activities in occupied environments presents a great challenge due to the additional logistical requirements and the presence of the building occupants. The aim of this research is to gather and evaluate the means and methods to successfully plan, manage, and execute construction activities in occupied spaces in an effort to provide consolidated industry tools and strategies for maintaining a schedule and minimizing the impact on the occupants. The methodology of the research utilizes an exploratory approach to gather qualitative data. The data was collected through interviews with industry professionals to identify industry best practices. The semi-structured interviews provided a platform for the documents, lessons learned, and the techniques and strategies used for occupied construction by the construction industry. The information obtained in the interview process identified six themes that are critical to achieving and maintaining quality in occupied construction. These themes of the schedule, cost, customer satisfaction, planning, fire/life safety and utilities, and contractor management are reviewed in detail, and the paper discusses how to manage each element. The analysis and extracted management techniques, procedures and strategies can be used by the construction industry for future projects by focusing on the critical aspects of occupied construction and the manner in which to succeed with it.

  10. Occupy Wall Street

    DEFF Research Database (Denmark)

    Jensen, Michael J.; Bang, Henrik

    2013-01-01

    This article analyzes the political form of Occupy Wall Street on Twitter. Drawing on evidence contained within the profiles of over 50,000 Twitter users, political identities of participants are characterized using natural language processing. The results find evidence of a traditional...

  11. An investigation of the sites occupied by atomic barium in solid xenon—A 2D-EE luminescence spectroscopy and molecular dynamics study

    Science.gov (United States)

    Davis, Barry M.; Gervais, Benoit; McCaffrey, John G.

    2018-03-01

    A detailed characterisation of the luminescence recorded for the 6p 1P1-6s 1S0 transition of atomic barium isolated in annealed solid xenon has been undertaken using two-dimensional excitation-emission (2D-EE) spectroscopy. In the excitation spectra extracted from the 2D-EE scans, two dominant thermally stable sites were identified, consisting of a classic, three-fold split Jahn-Teller band, labeled the blue site, and an unusual asymmetric 2 + 1 split band, the violet site. A much weaker band has also been identified, whose emission is strongly overlapped by the violet site. The temperature dependence of the luminescence for these sites was monitored revealing that the blue site has a non-radiative channel competing effectively with the fluorescence even at 9.8 K. By contrast, the fluorescence decay time of the violet site was recorded to be 4.3 ns and independent of temperature up to 24 K. The nature of the dominant thermally stable trapping sites was investigated theoretically with Diatomics-in-Molecule (DIM) molecular dynamics simulations. The DIM model was parameterized with ab initio multi-reference configuration interaction calculations for the lowest energy excited states of the BaṡXe pair. The simulated absorption spectra are compared with the experimental results obtained from site-resolved excitation spectroscopy. The simulations allow us to assign the experimental blue feature spectrum to a tetra-vacancy trapping site in the bulk xenon fcc crystal—a site often observed when trapping other metal atoms in rare gas matrices. By contrast, the violet site is assigned to a specific 5-atom vacancy trapping site located at a grain boundary.

  12. A Wide Band Gap Polymer with a Deep Highest Occupied Molecular Orbital Level Enables 14.2% Efficiency in Polymer Solar Cells.

    Science.gov (United States)

    Li, Sunsun; Ye, Long; Zhao, Wenchao; Yan, Hongping; Yang, Bei; Liu, Delong; Li, Wanning; Ade, Harald; Hou, Jianhui

    2018-05-21

    To simultaneously achieve low photon energy loss ( E loss ) and broad spectral response, the molecular design of the wide band gap (WBG) donor polymer with a deep HOMO level is of critical importance in fullerene-free polymer solar cells (PSCs). Herein, we developed a new benzodithiophene unit, i.e., DTBDT-EF, and conducted systematic investigations on a WBG DTBDT-EF-based donor polymer, namely, PDTB-EF-T. Due to the synergistic electron-withdrawing effect of the fluorine atom and ester group, PDTB-EF-T exhibits a higher oxidation potential, i.e., a deeper HOMO level (ca. -5.5 eV) than most well-known donor polymers. Hence, a high open-circuit voltage of 0.90 V was obtained when paired with a fluorinated small molecule acceptor (IT-4F), corresponding to a low E loss of 0.62 eV. Furthermore, side-chain engineering demonstrated that subtle side-chain modulation of the ester greatly influences the aggregation effects and molecular packing of polymer PDTB-EF-T. With the benefits of the stronger interchain π-π interaction, the improved ordering structure, and thus the highest hole mobility, the most symmetric charge transport and reduced recombination are achieved for the linear decyl-substituted PDTB-EF-T (P2)-based PSCs, leading to the highest short-circuit current density and fill factor (FF). Due to the high Flory-Huggins interaction parameter (χ), surface-directed phase separation occurs in the P2:IT-4F blend, which is supported by X-ray photoemission spectroscopy results and cross-sectional transmission electron microscope images. By taking advantage of the vertical phase distribution of the P2:IT-4F blend, a high power conversion efficiency (PCE) of 14.2% with an outstanding FF of 0.76 was recorded for inverted devices. These results demonstrate the great potential of the DTBDT-EF unit for future organic photovoltaic applications.

  13. The Occupiers and the Occupied: A Nexus of Memories

    Directory of Open Access Journals (Sweden)

    Christine de Matos

    2006-12-01

    Full Text Available This paper explores the ‘different, but still possibly significant, status’ of the memories of Australians who occupied Hiroshima Prefecture with the British Commonwealth Occupation Force (BCOF from 1946 to 1952 and the Japanese who lived under Australian occupation.

  14. Studies of the electron density in the highest occupied molecular orbitals of PH 3, PF 3 and P(CH 3) 3 by electron momentum spectroscopy and Hartree-Fock, MRSD-CI and DFT calculations

    Science.gov (United States)

    Rolke, J.; Brion, C. E.

    1996-06-01

    The spherically averaged momentum profiles for the highest occupied molecular orbitals of PF 3 and P(CH 3) 3 have been obtained by electron momentum spectroscopy. The measurements provide a stringent test of basis set effects and the quality of ab-initio methods in the description of these larger molecular systems. As in previous work on the methyl-substituted amines, intuitive arguments fail to predict the correct amount of s- and p-type contributions to the momentum profile while delocalized molecular orbital concepts provide a more adequate description of the HOMOs. The experimental momentum profiles have been compared with theoretical momentum profiles calculated at the level of the target Hartree-Fock approximation with a range of basis sets. New Hartree-Fock calculations are also presented for the HOMO of PH 3 and compared to previously published experimental and theoretical momentum profiles. The experimental momentum profiles have further been compared to calculations at the level of the target Kohn-Sham approximation using density functional theory with the local density approximation and also with gradient corrected (non-local) exchange correlation potentials. In addition, total energies and dipole moments have been calculated for all three molecules by the various theoretical methods and compared to experimental values. Calculated 'density difference maps' show the regions where the HOMO momentum and position electron densities of PF 3 and P(CH 3) 3 change relative to the corresponding HOMO density of PH 3. The results suggest that methyl groups have an electron-attracting effect (relative to H) on the HOMO charge density in trimethyl phosphines. These conclusions are supported by a consideration of dipole moments and the 31P NMR chemical shifts for PH 3, PF 3 and P(CH 3) 3.

  15. Embodied Protest in Occupy London

    DEFF Research Database (Denmark)

    Costas, Jana; Reinecke, Juliane

    In this paper we discuss the relation of embodied protest and public space in Occupy London. We draw on Agamben’s notion of the homo sacer – the excluded included life embodied by the figure of the homeless, refugee and so forth – to analyze how in protest camps embodied protest relates...... with the general public and media. Particularly, tensions became manifest as the homines sacri of the homeless people joined the camp. We discuss the implications of Agamben’s biopolitical insights for the relation of resistance, public space and community building in protest movements....... sacri – “bare life” challenging sovereign power. Yet, we also show how protesters struggled to navigate tensions between representing such “bare life” of the homo sacer and the biopolitical body. This lead not only to various difficulties in building protest community but also in the interactions...

  16. The digital evolution of occupy wall street.

    Science.gov (United States)

    Conover, Michael D; Ferrara, Emilio; Menczer, Filippo; Flammini, Alessandro

    2013-01-01

    We examine the temporal evolution of digital communication activity relating to the American anti-capitalist movement Occupy Wall Street. Using a high-volume sample from the microblogging site Twitter, we investigate changes in Occupy participant engagement, interests, and social connectivity over a fifteen month period starting three months prior to the movement's first protest action. The results of this analysis indicate that, on Twitter, the Occupy movement tended to elicit participation from a set of highly interconnected users with pre-existing interests in domestic politics and foreign social movements. These users, while highly vocal in the months immediately following the birth of the movement, appear to have lost interest in Occupy related communication over the remainder of the study period.

  17. The digital evolution of occupy wall street.

    Directory of Open Access Journals (Sweden)

    Michael D Conover

    Full Text Available We examine the temporal evolution of digital communication activity relating to the American anti-capitalist movement Occupy Wall Street. Using a high-volume sample from the microblogging site Twitter, we investigate changes in Occupy participant engagement, interests, and social connectivity over a fifteen month period starting three months prior to the movement's first protest action. The results of this analysis indicate that, on Twitter, the Occupy movement tended to elicit participation from a set of highly interconnected users with pre-existing interests in domestic politics and foreign social movements. These users, while highly vocal in the months immediately following the birth of the movement, appear to have lost interest in Occupy related communication over the remainder of the study period.

  18. Europe the continent with the lowest fertility

    NARCIS (Netherlands)

    Baird, D. T.; Collins, J.; Evers, J. L. H.; Leridon, H.; Lutz, W.; Velde, E. Te; Thevenon, O.; Crosignani, P. G.; Devroey, P.; Diedrich, K.; Fauser, B. C. J. M.; Fraser, L.; Geraedts, J. P. M.; Gianaroli, L.; Glasier, A.; Sunde, A.; Tarlatzis, B.; Van Steirteghem, A.; Veiga, A.

    2010-01-01

    INTRODUCTION: Although fertility rates are falling in many countries, Europe is the continent with the lowest total fertility rate (TFR). This review assesses trends in fertility rates, explores possible health and social factors and reviews the impact of health and social interventions designed to

  19. The lowest surface brightness disc galaxy known

    International Nuclear Information System (INIS)

    Davies, J.I.; Phillipps, S.; Disney, M.J.

    1988-01-01

    The discovery of a galaxy with a prominent bulge and a dominant extremely low surface brightness disc component is reported. The profile of this galaxy is very similar to the recently discovered giant low surface brightness galaxy Malin 1. The disc central surface brightness is found to be ∼ 26.4 Rμ, some 1.5 mag fainter than Malin 1 and thus by far the lowest yet observed. (author)

  20. Partly occupied Wannier functions: Construction and applications

    DEFF Research Database (Denmark)

    Thygesen, Kristian Sommer; Hansen, Lars Bruno; Jacobsen, Karsten Wedel

    2005-01-01

    We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclusion of selected unoccupied states in the definition of the WFs can improve both their localization and symmetry...

  1. The lowest Landau level in QCD

    Directory of Open Access Journals (Sweden)

    Bruckmann Falk

    2017-01-01

    Full Text Available The thermodynamics of Quantum Chromodynamics (QCD in external (electro-magnetic fields shows some unexpected features like inverse magnetic catalysis, which have been revealed mainly through lattice studies. Many effective descriptions, on the other hand, use Landau levels or approximate the system by just the lowest Landau level (LLL. Analyzing lattice configurations we ask whether such a picture is justified. We find the LLL to be separated from the rest by a spectral gap in the two-dimensional Dirac operator and analyze the corresponding LLL signature in four dimensions. We determine to what extent the quark condensate is LLL dominated at strong magnetic fields.

  2. Blueberry Galaxies: The Lowest Mass Young Starbursts

    Science.gov (United States)

    Yang, Huan; Malhotra, Sangeeta; Rhoads, James E.; Wang, Junxian

    2017-09-01

    Searching for extreme emission line galaxies allows us to find low-mass metal-poor galaxies that are good analogs of high redshift Lyα emitting galaxies. These low-mass extreme emission line galaxies are also potential Lyman-continuum leakers. Finding them at very low redshifts (z≲ 0.05) allows us to be sensitive to even lower stellar masses and metallicities. We report on a sample of extreme emission line galaxies at z≲ 0.05 (blueberry galaxies). We selected them from SDSS broadband images on the basis of their broadband colors and studied their properties with MMT spectroscopy. From the entire SDSS DR12 photometric catalog, we found 51 photometric candidates. We spectroscopically confirm 40 as blueberry galaxies. (An additional seven candidates are contaminants, and four remain without spectra.) These blueberries are dwarf starburst galaxies with very small sizes (<1 kpc) and very high ionization ([O III]/[O II] ˜ 10-60). They also have some of the lowest stellar masses ({log}(M/{M}⊙ )˜ 6.5{--}7.5) and lowest metallicities (7.1< 12+{log}({{O}}/{{H}})< 7.8) of starburst galaxies. Thus, they are small counterparts to green pea galaxies and high redshift Lyα emitting galaxies.

  3. Movements in Parties: OccupyPD

    Directory of Open Access Journals (Sweden)

    Donatella della Porta

    2015-03-01

    Full Text Available When the United States activists called for people to Occupy#everywhere, it is unlikely they were thinking of the headquarters of the Italian centre-left party. Parties and movements are often considered to be worlds apart. In reality, parties have been relevant players in movement politics, and movements have influenced parties, often through the double militancy of many of their members. OccupyPD testifies to a continuous fluidity at the movement-party border, but also to a blockage in the party’s interactions with society that started long before the economic crisis but drastically accelerated with it. In this paper we present the OccupyPD Movement as a case of interaction between party politics and social movement politics, and in particular between the base membership of a centre-left party and the broader anti-austerity movement that diffused from the US to Europe adopting similar forms of actions and claims. Second, by locating it within the context of the economic and democratic crisis that erupted in 2007, we understand its emergence as a reaction towards politics in times of crisis of responsibility, by which we mean a drastic drop in the capacity of the government to respond to citizens’ requests. To fulfil this double aim, we bridge social movement studies with research on party change, institutional trust and democratic theory, looking at some political effects of the economic crisis in terms of a specific form of legitimacy crisis, as well as citizens’ responses to it, with a particular focus on the political meaning of recent anti-austerity protests. In this analysis, we refer to both quantitative and qualitative data from secondary liter-ature and original in-depth interviews carried out with a sample of OccupyPD activists.

  4. Occupy: New Pedagogy of Space and Time?

    Directory of Open Access Journals (Sweden)

    Sarah Amsler

    2015-12-01

    Full Text Available This paper forms the first part of a project of inquiry to understand the theoretical and practical potentials of Occupy through the recent wave of occupations that have emerged in response to the politics of austerity and precarity around the world. We do this as educators who are seeking to ‘occupy’ spaces of higher education inside and outside of the institutions in which we work. Occupy points to the centrality of space and time as practical concepts through which it is possible to reconfigure revolutionary activity. By dealing with the concept (Occupy at this fundamental level of space and time through a critical engagement with Henri Lefebvre’s notion of ‘a new pedagogy of space and time’, we hope to open spaces for further revolutionary transformation by extending a critique of the politics of space and time into the institutions and idea of education itself. Lefebvre considers the ‘pedagogy of space and time’ as a basis for a new form of ‘counter-space’. He suggests that ‘deviant or diverted spaces, though initially subordinate, show distinct evidence of a true productive capacity’ (2008: 383, and in doing so reveal the breaking points of everyday life and the ways in which it might be appropriated as exuberant spaces full of enjoyment and hope. In the Production of Space, he identifies the space of leisure as a site within which such a resistance might be contemplated and activated. In our work we replace the principle of leisure with the concept of Occupy. We consider here how attempts to occupy the university curriculum, not as a programme of education but as the production of critical knowledge, may also constitute ‘a new pedagogy of space and time’. We will describe this occupation of higher education with reference to two projects with which we are involved Student as Producer and the Social Science Centre, the former at the University of Lincoln, and the latter across the city of Lincoln.

  5. 49 CFR 218.80 - Movement of occupied camp cars.

    Science.gov (United States)

    2010-10-01

    ... 49 Transportation 4 2010-10-01 2010-10-01 false Movement of occupied camp cars. 218.80 Section 218... ADMINISTRATION, DEPARTMENT OF TRANSPORTATION RAILROAD OPERATING PRACTICES Protection of Occupied Camp Cars § 218.80 Movement of occupied camp cars. Occupied cars may not be humped or flat switched unless coupled to...

  6. Communicating Protest Movements: The Case of Occupy

    Directory of Open Access Journals (Sweden)

    Anastasia Kavada

    2015-02-01

    Full Text Available How do you communicate a protest movement? And how do communication practices shape its character and power relations?  Based on a view of communication as constitutive of protest movements, this talk considers these questions as two sides of the same coin. The focus lies on the Occupy movement and particularly on its use of digital media. Characterised by a belief in direct participation and a rejection of central leadership, Occupy emerged through a bottom-up process of organizing that spanned different platforms and physical places, from Facebook pages to public squares. The process of constructing the collective involved the creation of communication sites and foundational texts, and their interlinking. This process was influenced by the rules, affordances and proprietary character of media platforms and physical spaces, as well as the diverse cultures and strategies of the activists using them. A closer look at this process sheds light on the power relations within the movement and particularly on five sources of communication power. These range from the power to create communication sites and texts to the power to access or link them together. The picture that emerges is complex, revealing a movement with both centralizing and decentralizing dynamics. Ultimately, it was the balance between these opposing dynamics that determined both the emergence of the movement and its decline. Acknowledgement: This contribution is the podcast of a talk Anastasia Kavada gave in the Communication and Media Research Institute (CAMRI's Research Seminar Series on February 25, 2015, at the University of Westminster.

  7. Theoretical study of the lowest-lying electronic states of Aluminium monoiodide

    International Nuclear Information System (INIS)

    Taher, F.; Kabbani, A.; Ani-El Houte, W.

    2004-01-01

    Full text.The spectroscopic study of Aluminium monohalides, especially the Aluminium monoiodide, is important for monitoring such species in high temperature fast-flow reactors. Theoretical calculations of AlI are not available, whereas several studies have been done for the other aluminium monohalides. In this work, CAS-SCF/MRCI calculations are performed for the lowest-lying electronic states of AlI in a range of internuclear distance between 2.30 A and 2.80 A. Ab-initio calculations have been effectuated by using the computational chemistry program Molpro. The basis set used in this study for aluminium atom is that used by Langhoff for aluminium monohalides, of contractions using atomic natural orbitals and a pseudopotential is used for iode. Accurate theoretical spectroscopic constants and potential curves are obtained for the ground state X 1 Σ + and the first excited states a 3 Π and A 1 Π. The calculated values of Te, ωe, ωexe and re of these states are compatible with the experimental results. An ordering of states is represented for the lowest five predicted singlet and lowest five predicted triplet states. These results provide a big support to determine the analogy in the ordering of the electronic states in AlF, AlBr and AlI respectively at lower energies. These theoretical results identify a set of electronic singlet and triplet states unobserved experimentally

  8. Electromagnetic structure of the lowest-lying decuplet resonances in covariant chiral perturbation theory

    International Nuclear Information System (INIS)

    Geng, L. S.; Camalich, J. Martin; Vacas, M. J. Vicente

    2009-01-01

    We present a calculation of the leading SU(3)-breaking O(p 3 ) corrections to the electromagnetic moments and charge radius of the lowest-lying decuplet resonances in covariant chiral perturbation theory. In particular, the magnetic dipole moment of the members of the decuplet is predicted fixing the only low-energy constant (LEC) present up to this order with the well-measured magnetic dipole moment of the Ω - . We predict μ Δ ++ =6.04(13) and μ Δ + =2.84(2), which agree well with the current experimental information. For the electric quadrupole moment and the charge radius, we use state-of-the-art lattice QCD results to determine the corresponding LECs, whereas for the magnetic octupole moment there is no unknown LEC up to the order considered here, and we obtain a pure prediction. We compare our results with those reported in large N c , lattice QCD, heavy-baryon chiral perturbation theory, and other models.

  9. Giant angular resonance and the structure of the lowest-lying nuclear states

    International Nuclear Information System (INIS)

    Mikhajlov, I.N.; Usmanov, P.N.; Yuldashbaeva, Eh.Kh.

    1987-01-01

    The analysis is given of the Hamiltonian of the two-rotor model, which is based on the assumption that the giant angular resonance exists, i.e. that it is possible to rotate the neutron component of a deformed nucleus as a whole with respect to the proton component. The realization of the projections on the intrinsic axes of the angular momentum operators is found, the Hamiltonian matrix is determined in the basis convenient for the case of strong neutron-proton coupling. The spectrum of the two-rotor model is determined taking into account the nondiagonal matrix elements in the lowest order of the perturbation theory. The g factors and the probabilities of the M1 transitions are discussed

  10. Occupy: A New Pedagogy of Space and Time?

    Science.gov (United States)

    Neary, Mike; Amsler, Sarah

    2012-01-01

    This paper forms the first part of a project of inquiry to understand the theoretical and practical potentials of Occupy through the recent wave of occupations that have emerged in response to the politics of austerity and precarity around the world. We do this as educators who are seeking to "occupy" spaces of higher education inside and outside…

  11. 24 CFR 990.140 - Occupied dwelling units.

    Science.gov (United States)

    2010-04-01

    ... 24 Housing and Urban Development 4 2010-04-01 2010-04-01 false Occupied dwelling units. 990.140 Section 990.140 Housing and Urban Development Regulations Relating to Housing and Urban Development... Eligible Unit Months § 990.140 Occupied dwelling units. A PHA is eligible to receive operating subsidy for...

  12. Stochastic dynamics of penetrable rods in one dimension: occupied volume and spatial order.

    Science.gov (United States)

    Craven, Galen T; Popov, Alexander V; Hernandez, Rigoberto

    2013-06-28

    The occupied volume of a penetrable hard rod (HR) system in one dimension is probed through the use of molecular dynamics simulations. In these dynamical simulations, collisions between penetrable rods are governed by a stochastic penetration algorithm (SPA), which allows for rods to either interpenetrate with a probability δ, or collide elastically otherwise. The limiting values of this parameter, δ = 0 and δ = 1, correspond to the HR and the ideal limits, respectively. At intermediate values, 0 exclusive and independent events is observed, making prediction of the occupied volume nontrivial. At high hard core volume fractions φ0, the occupied volume expression derived by Rikvold and Stell [J. Chem. Phys. 82, 1014 (1985)] for permeable systems does not accurately predict the occupied volume measured from the SPA simulations. Multi-body effects contribute significantly to the pair correlation function g2(r) and the simplification by Rikvold and Stell that g2(r) = δ in the penetrative region is observed to be inaccurate for the SPA model. We find that an integral over the penetrative region of g2(r) is the principal quantity that describes the particle overlap ratios corresponding to the observed penetration probabilities. Analytic formulas are developed to predict the occupied volume of mixed systems and agreement is observed between these theoretical predictions and the results measured from simulation.

  13. Alternative occupied volume integrity (OVI) tests and analyses.

    Science.gov (United States)

    2013-10-01

    FRA, supported by the Volpe Center, conducted research on alternative methods of evaluating occupied volume integrity (OVI) in passenger railcars. Guided by this research, an alternative methodology for evaluating OVI that ensures an equivalent or gr...

  14. Validity of the lowest-Landau-level approximation for rotating Bose gases

    International Nuclear Information System (INIS)

    Morris, Alexis G.; Feder, David L.

    2006-01-01

    The energy spectrum for an ultracold rotating Bose gas in a harmonic trap is calculated exactly for small systems, allowing the atoms to occupy several Landau levels. Two vortexlike states and two strongly correlated states (the Pfaffian and Laughlin) are considered in detail. In particular, their critical rotation frequencies and energy gaps are determined as a function of particle number, interaction strength, and the number of Landau levels occupied (up to three). For the vortexlike states, the lowest-Landau-level (LLL) approximation is justified only if the interaction strength decreases with the number of particles; nevertheless, the constant of proportionality increases rapidly with the angular momentum per particle. For the strongly correlated states, however, the interaction strength can increase with particle number without violating the LLL condition. The results suggest that, in large systems, the Pfaffian and Laughlin states might be stabilized at rotation frequencies below the centrifugal limit for sufficiently large interaction strengths, with energy gaps a significant fraction of the trap energy

  15. Lowest order Virtual Element approximation of magnetostatic problems

    Science.gov (United States)

    Beirão da Veiga, L.; Brezzi, F.; Dassi, F.; Marini, L. D.; Russo, A.

    2018-04-01

    We give here a simplified presentation of the lowest order Serendipity Virtual Element method, and show its use for the numerical solution of linear magneto-static problems in three dimensions. The method can be applied to very general decompositions of the computational domain (as is natural for Virtual Element Methods) and uses as unknowns the (constant) tangential component of the magnetic field $\\mathbf{H}$ on each edge, and the vertex values of the Lagrange multiplier $p$ (used to enforce the solenoidality of the magnetic induction $\\mathbf{B}=\\mu\\mathbf{H}$). In this respect the method can be seen as the natural generalization of the lowest order Edge Finite Element Method (the so-called "first kind N\\'ed\\'elec" elements) to polyhedra of almost arbitrary shape, and as we show on some numerical examples it exhibits very good accuracy (for being a lowest order element) and excellent robustness with respect to distortions.

  16. 48 CFR 47.306-2 - Lowest overall transportation costs.

    Science.gov (United States)

    2010-10-01

    ... transportation costs. 47.306-2 Section 47.306-2 Federal Acquisition Regulations System FEDERAL ACQUISITION REGULATION CONTRACT MANAGEMENT TRANSPORTATION Transportation in Supply Contracts 47.306-2 Lowest overall transportation costs. (a) For the evaluation of offers, the transportation officer shall give to the contracting...

  17. Is action potential threshold lowest in the axon?

    NARCIS (Netherlands)

    Kole, Maarten H. P.; Stuart, Greg J.

    2008-01-01

    Action potential threshold is thought to be lowest in the axon, but when measured using conventional techniques, we found that action potential voltage threshold of rat cortical pyramidal neurons was higher in the axon than at other neuronal locations. In contrast, both current threshold and voltage

  18. Social identity formation during the emergence of the Occupy movement

    OpenAIRE

    Smith, Laura G. E.; Gavin, Jeffrey; Sharp, Elise

    2015-01-01

    The Occupy movement made a series of local ‘sit-ins’ in cities across the world in response to financial and political injustices. Prior to the movement’s emergence, the Internet provided a transnational forum for people across the world to discuss their opinions and coalesce about the financial and political context. Here, we analyze 5,343 posts on the ‘#OccupyWallStreet’ Facebook event page to identify linguistic markers of shared social identity formation.Results suggest that discussants f...

  19. Excitation of lowest electronic states of thymine by slow electrons

    Science.gov (United States)

    Chernyshova, I. V.; Kontros, E. J.; Markush, P. P.; Shpenik, O. B.

    2013-11-01

    Excitation of lowest electronic states of the thymine molecules in the gas phase is studied by elec- tron energy loss spectroscopy. In addition to dipole-allowed transitions to singlet states, transitions to the lowest triplet states were observed. The low-energy features of the spectrum at 3.66 and 4.61 eV are identified with the excitation of the first triplet states 13 A' (π → π*) and 13 A″ ( n → π*). The higher-lying features at 4.96, 5.75, 6.17, and 7.35 eV are assigned mainly to the excitation of the π → π* transitions to the singlet states of the molecule. The excitation dynamics of the lowest states is studied. It is found that the first triplet state 13 A'(π → π*) is most efficiently excited at a residual energy close to zero, while the singlet 21 A'(π → π*) state is excited with almost identical efficiency at different residual energies.

  20. Mixing of the lowest-lying qqq configurations with JP =1/2- in different hyperfine interaction models

    Science.gov (United States)

    Chen, Jia; An, Chunsheng; Chen, Hong

    2018-02-01

    We investigate mixing of the lowest-lying qqq configurations with JP = 1/2- caused by the hyperfine interactions between quarks mediated by Goldstone Boson Exchange, One Gluon Exchange, and both Goldstone Boson and One Gluon exchange, respectively. The first orbitally excited nucleon, Σ, Λ and Ξ states are considered. Contributions of both the contact term and tensor term are taken into account. Our numerical results show that mixing of the studied configurations in the two employed hyperfine interaction models are very different. Therefore, the present results, which should affect the strong and electromagnetic decays of baryon resonances, may be used to examine the present employed hyperfine interaction models. Supported by National Natural Science Foundation of China (11675131,11645002), Chongqing Natural Science Foundation (cstc2015jcyjA00032) and Fundamental Research Funds for the Central Universities (SWU115020)

  1. Molecular heterojunctions of oligo(phenylene ethynylene)s with linear to cruciform framework

    DEFF Research Database (Denmark)

    Wei, Zhongming; Hansen, Tim; Santella, Marco

    2015-01-01

    Electrical transport properties of molecular junctions are fundamentally affected by the energy alignment between molecular frontier orbitals (highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO)) and Fermi level (or work function) of electrode metals. Dithiaful......Electrical transport properties of molecular junctions are fundamentally affected by the energy alignment between molecular frontier orbitals (highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO)) and Fermi level (or work function) of electrode metals......-tetrathiafulvalene (TTF) can form good self-assembled monolayers (SAMs) on Au substrates. Molecular heterojunctions based on these SAMs are investigated using conducting probe-atomic force microscopy with different tips (Ag, Au, and Pt) and Fermi levels. The calibrated conductance values follow the sequence OPE3-TTF...... > OPE3-DTF > OPE3 irrespective of the tip metal. Rectification properties (or diode behavior) are observed in case of the Ag tip for which the work function is furthest from the HOMO levels of the OPE3s. Quantum chemical calculations of the transmission qualitatively agree with the experimental data...

  2. Sonographic findings of space occupying lesions in liver

    Energy Technology Data Exchange (ETDEWEB)

    Kim, In One; Choi, B I; Kim, J W [Seoul National University College of Medicine, Seoul (Korea, Republic of)

    1982-12-15

    Gray scale ultrasonography is used with increasing frequency for the detection and characterization of hepatic space occupying lesions. Authors analyzed sonographic findings of 73 cases of hepatic space occupying lesions,which had been confirmed histologically or diagnosed clinically. The results were summarized as follows: 1. Most common sonographic pattern of hepatic neoplasms was well-defined increased echogenic mass. No significant sonographic difference was noted between primary and metastatic tumor. Splenomegaly and distortion of hepatic echoes favored hepatocellular carcinoma, and multiplicity favored metastatic tumor. 2. Most common sonographic pattern of hepatic abscess was well-defined decreased echogenecity or echoless cystic lesion containing fine low level echoes with posterior enhancement. 3. Hepatic cyst showed sharply defined echoless cystic lesion with strong posterior enhancement

  3. Rationality, irrationality and escalating behavior in lowest unique bid auctions.

    Science.gov (United States)

    Radicchi, Filippo; Baronchelli, Andrea; Amaral, Luís A N

    2012-01-01

    Information technology has revolutionized the traditional structure of markets. The removal of geographical and time constraints has fostered the growth of online auction markets, which now include millions of economic agents worldwide and annual transaction volumes in the billions of dollars. Here, we analyze bid histories of a little studied type of online auctions--lowest unique bid auctions. Similarly to what has been reported for foraging animals searching for scarce food, we find that agents adopt Lévy flight search strategies in their exploration of "bid space". The Lévy regime, which is characterized by a power-law decaying probability distribution of step lengths, holds over nearly three orders of magnitude. We develop a quantitative model for lowest unique bid online auctions that reveals that agents use nearly optimal bidding strategies. However, agents participating in these auctions do not optimize their financial gain. Indeed, as long as there are many auction participants, a rational profit optimizing agent would choose not to participate in these auction markets.

  4. Rationality, irrationality and escalating behavior in lowest unique bid auctions.

    Directory of Open Access Journals (Sweden)

    Filippo Radicchi

    Full Text Available Information technology has revolutionized the traditional structure of markets. The removal of geographical and time constraints has fostered the growth of online auction markets, which now include millions of economic agents worldwide and annual transaction volumes in the billions of dollars. Here, we analyze bid histories of a little studied type of online auctions--lowest unique bid auctions. Similarly to what has been reported for foraging animals searching for scarce food, we find that agents adopt Lévy flight search strategies in their exploration of "bid space". The Lévy regime, which is characterized by a power-law decaying probability distribution of step lengths, holds over nearly three orders of magnitude. We develop a quantitative model for lowest unique bid online auctions that reveals that agents use nearly optimal bidding strategies. However, agents participating in these auctions do not optimize their financial gain. Indeed, as long as there are many auction participants, a rational profit optimizing agent would choose not to participate in these auction markets.

  5. Rationality, Irrationality and Escalating Behavior in Lowest Unique Bid Auctions

    Science.gov (United States)

    Radicchi, Filippo; Baronchelli, Andrea; Amaral, Luís A. N.

    2012-01-01

    Information technology has revolutionized the traditional structure of markets. The removal of geographical and time constraints has fostered the growth of online auction markets, which now include millions of economic agents worldwide and annual transaction volumes in the billions of dollars. Here, we analyze bid histories of a little studied type of online auctions – lowest unique bid auctions. Similarly to what has been reported for foraging animals searching for scarce food, we find that agents adopt Lévy flight search strategies in their exploration of “bid space”. The Lévy regime, which is characterized by a power-law decaying probability distribution of step lengths, holds over nearly three orders of magnitude. We develop a quantitative model for lowest unique bid online auctions that reveals that agents use nearly optimal bidding strategies. However, agents participating in these auctions do not optimize their financial gain. Indeed, as long as there are many auction participants, a rational profit optimizing agent would choose not to participate in these auction markets. PMID:22279553

  6. Music in Nazi-Occupied Poland between 1939 and 1945

    OpenAIRE

    Naliwajek-Mazurek Katarzyna

    2016-01-01

    The paper is a survey of research on music in territories of occupied Poland conducted by the author in recent years, as well as a review of selected existing literature on this topic. A case study illustrates a principal thesis of this essay according to which music was used by the German Nazis in the General Government as a key elements of propaganda and in appropriation of conquered territories as both physical and symbolic spaces.

  7. Music in Nazi-Occupied Poland between 1939 and 1945

    Directory of Open Access Journals (Sweden)

    Naliwajek-Mazurek Katarzyna

    2016-12-01

    Full Text Available The paper is a survey of research on music in territories of occupied Poland conducted by the author in recent years, as well as a review of selected existing literature on this topic. A case study illustrates a principal thesis of this essay according to which music was used by the German Nazis in the General Government as a key elements of propaganda and in appropriation of conquered territories as both physical and symbolic spaces.

  8. Occupied and unoccupied orbitals of C{sub 60} and C{sub 70} probed with C 1s emission and absorption

    Energy Technology Data Exchange (ETDEWEB)

    Carlisle, J.A.; Terminello, L.J.; Hudson, E.A. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    The aim of this work is to characterize the orbital structure of the fullerenes, and to pursue its evolution from a cluster to the infinite solid. For obtaining a complete picture of the electronic structure the authors compare a variety of experimental techniques, i.e. photoemission and core level emission for occupied orbitals and inverse photoemission and core level absorption for unoccupied orbitals. Their experimental results focus on optical probes involving the C 1s core level, i.e. absorption via transitions from the C 1s level into unoccupied {pi}* and {sigma}* orbitals and emission involving transitions from occupied orbitals into a C 1s hole. Due to the simplicity of the C 1s level there exist clear selection rules. For example, only transitions to and from orbitals with p-character are dipole-allowed. These results on the p-projected density of states are compared with inverse photoemission and photoemission results, where the selection rules are less definitive. In addition, a first-principles quasiparticle calculation of the density of states is used to assign the orbital features. The spectra from C{sub 60} and C{sub 70} are still far from their infinite analog, i.e., graphite, which is also measured with the same techniques. In order to determine the effect of electron transfer onto C{sub 60}, as in superconducting alkali fullerides, the authors are studying resonant emission of C{sub 60}. An electron is placed in the lowest unoccupied molecular orbital (LUMO) by optical absorption from the C 1s level and the C 1s emission detected in the presence of this spectator electron.

  9. Fermi level alignment in molecular nanojunctions and its relation to charge transfer

    DEFF Research Database (Denmark)

    Stadler, Robert; Jacobsen, Karsten Wedel

    2006-01-01

    The alignment of the Fermi level of a metal electrode within the gap of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of a molecule is a key quantity in molecular electronics, which can vary the electron transparency of a single-molecule junction...... by orders of magnitude. We present a quantitative analysis of the relation between this level alignment (which can be estimated from charging free molecules) and charge transfer for bipyridine and biphenyl dithiolate (BPDT) molecules attached to gold leads based on density functional theory calculations...... end of the gap in the transmission function for bipyridine and at its lower end for BPDT....

  10. Electronic properties of single-molecule junction: Effect of the molecular distortion

    International Nuclear Information System (INIS)

    Gao, W.; Zhao, M.; Jiang, Q.

    2009-01-01

    For a model system consisting of a benzenedithio (BDT) molecule sandwiched between two Au plates, the electronic properties as a function of different BDT geometry are investigated using density functional theory. The distorted BDT structures are got through stretching the electrode distance. The corresponding electronic properties, including the spatial distribution of the frontier orbits, the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital levels and density of states at the Fermi energy are determined. It reveals that the molecular distortion essentially determines electronic structures. The result should be beneficial to understand the stress-dependent or structure-dependent transport mechanism of electrons of the BDT junction.

  11. Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cells

    KAUST Repository

    Joseph, Saju

    2017-10-02

    We characterize the dynamic nature of the lowest excited state in a pentacene/C60 complex on the femtosecond time scale, via a combination of ab initio molecular dynamics and time-dependent density functional theory. We analyze the correlations between the molecular vibrations of the complex and the oscillations in the electron-transfer character of its lowest excited state, which point to vibration-induced coherences between the (pentacene-based) local-excitation (LE) state and the complex charge-transfer (CT) state. We discuss the implications of our results on this model system for the exciton-dissociation process in organic solar cells.

  12. Lowest vibrational states of 4He3He+: Non-Born-Oppenheimer calculations

    International Nuclear Information System (INIS)

    Stanke, Monika; Bubin, Sergiy; Kedziera, Dariusz; Molski, Marcin; Adamowicz, Ludwik

    2007-01-01

    Very accurate quantum mechanical calculations of the first five vibrational states of the 4 He 3 He + molecular ion are reported. The calculations have been performed explicitly including the coupling of the electronic and nuclear motions [i.e., without assuming the Born-Oppenheimer (BO) approximation]. The nonrelativistic non-BO wave functions were used to calculate the α 2 relativistic mass velocity, Darwin, and spin-spin interaction corrections. For the lowest vibrational transition, whose experimental energy is established with high precision, the calculated and the experimental results differ by only 0.16 cm -1

  13. Potential energies for the two lowest 1A' electronic states of H3+

    International Nuclear Information System (INIS)

    Ichihara, Akira; Yokoyama, Keiichi; Iwamoto, Osamu

    1998-11-01

    Potential energies for the two lowest 1 A' states of H 3 + at 701 different spatial geometries are tabulated. These energies have been calculated by the ab initio full configuration interaction method with a (8s6p2d1f) Gaussian type basis set. Features of avoided crossing of two surfaces as well as the potential well in the ground state can be produced by interpolating calculated energies. These ab initio energies are expressed as a function of three internuclear distances in the range from 0.6 to 10.0 bohr, and they are applicable to the molecular dynamics study for the H + + H 2 system. (author)

  14. Italian Troops on USSR occupied Territories in 1941−1945

    Directory of Open Access Journals (Sweden)

    Игорь Игоревич Баринов

    2011-12-01

    Full Text Available The article studies the activities of Italian allied troops of Nazi Germany in the occupied during the Great Patriotic War of 1941-1945 of the USSR Soviet territories. The material contained in the article allows to compare the Italian occupation administration policy and its features as well as its involvement in war crimes on Soviet territory. This article also gives a possibility to trace the organizing role of Germany in terms of organization of the occupation regime on the Soviet territory and its relations with its allies and satellites on the Eastern Front. The work is based primarily on unexplored archival documents.

  15. Trust the process: community health psychology after Occupy.

    Science.gov (United States)

    Cornish, Flora; Montenegro, Cristian; van Reisen, Kirsten; Zaka, Flavia; Sevitt, James

    2014-01-01

    This article argues that community health psychology's core strategy of 'community mobilisation' is in need of renewal and proposes a new way of conceptualising community health action. Taking the Occupy movement as an example, we critique modernist understandings of community mobilisation, which are based on instrumental action in the service of a predetermined goal. Aiming to re-invigorate the 'process' tradition of community health psychology, we explore possibilities of an open-ended, anti-hierarchical and inclusive mode of community action, which we label 'trusting the process'. The gains to be made are unpredictable, but we suggest that the risk is worth taking.

  16. Design strategies for organic semiconductors beyond the molecular formula.

    Science.gov (United States)

    Henson, Zachary B; Müllen, Klaus; Bazan, Guillermo C

    2012-09-01

    Organic semiconducting materials based on polymers and molecular systems containing an electronically delocalized structure are the basis of emerging optoelectronic technologies such as plastic solar cells and flexible transistors. For isolated molecules, guidelines exist that rely on the molecular formula to tailor the frontier (highest occupied or lowest unoccupied) molecular orbital energy levels and optical absorption profiles. Much less control can be achieved over relevant properties, however, as one makes the transition to the ensemble behaviour characteristic of the solid state. Polymeric materials are also challenging owing to the statistical description of the average number of repeat units. Here we draw attention to the limitations of molecular formulae as predictive tools for achieving properties relevant to device performances. Illustrative examples highlight the relevance of organization across multiple length scales, and how device performances--although relevant for practical applications--poorly reflect the success of molecular design.

  17. Lowest cost due to highest productivity and highest quality

    Science.gov (United States)

    Wenk, Daniel

    2003-03-01

    Since global purchasing in the automotive industry has been taken up all around the world there is one main key factor that makes a TB-supplier today successful: Producing highest quality at lowest cost. The fact that Tailored Blanks, which today may reach up to 1/3 of a car body weight, are purchased on the free market but from different steel suppliers, especially in Europe and NAFTA, the philosophy on OEM side has been changing gradually towards tough evaluation criteria. "No risk at the stamping side" calls for top quality Tailored- or Tubular Blank products. Outsourcing Tailored Blanks has been starting in Japan but up to now without any quality request from the OEM side like ISO 13919-1B (welding quality standard in Europe and USA). Increased competition will automatically push the quality level and the ongoing approach to combine high strength steel with Tailored- and Tubular Blanks will ask for even more reliable system concepts which enables to weld narrow seams at highest speed. Beside producing quality, which is the key to reduce one of the most important cost driver "material scrap," in-line quality systems with true and reliable evaluation is going to be a "must" on all weld systems. Traceability of all process related data submitted to interfaces according to customer request in combination with ghost-shift-operation of TB systems are tomorrow's state-of-the-art solutions of Tailored Blank-facilities.

  18. Lowest auto-detachment state of the water anion

    International Nuclear Information System (INIS)

    Houfek, K.; Cizek, M.

    2016-01-01

    Because of the abundance of water in living tissue the reactive low-energy electron collisions with the water molecule represent an important step in the radiation damage of cells. In this paper, the potential energy surface of the ground state of the water anion H_2O"- is carefully mapped using multireference configuration interaction (MRCI) calculations for a large range of molecular geometries. Particular attention is paid to a consistent description of both the O"-+H_2 and OH"-+H asymptotes and to a relative position of the anion energy to the ground state energy of the neutral molecule. The auto-detachment region, where the anion state crosses to the electronic continuum is identified. The local minimum in the direction of the O"- + H_2 channel previously reported by Werner et al. [J. Chem. Phys. 87, 2913 (1987)] is found to be slightly off the linear geometry and is separated by a saddle from the auto-detachment region. The auto-detachment region is directly accessible from the OH"-+H asymptote. For the molecular geometries in the auto-detachment region and in its vicinity we also performed fixed-nuclei electron-molecule scattering calculations using the R-matrix method. Tuning of consistency of a description of the correlation energy in both the multireference CI and R-matrix calculations is discussed. Two models of the correlation energy within the R-matrix method that are consistent with the quantum chemistry calculations are found. Both models yield scattering quantities in a close agreement. The results of this work will allow a consistent formulation of the nonlocal resonance model of the water anion in a future publication

  19. Occupy Wall Street: From Representation to Post-Representation

    Directory of Open Access Journals (Sweden)

    Simon Tormey

    2012-03-01

    Full Text Available Trying to assess something as recent and dynamic as Occupy Wall Street (OWS presents problems for political analysts. There is always a danger that by the time one has written in judgement the event-movement will have morphed into something quite different. For this reason alone we need to be careful about offering too definitive a judgment on what it represents, about what we think is new in the phenomenon as well as what we think presents linkages to the past. On the one hand, OWS is still in the process of becoming-something . On the other hand, though, we can see the outline of more or less familiar characteristics that might help orientate us towards something that is being greeted as a new departure.

  20. Occupy Wall Street, the Global Crisis, and Antisystemic Movements

    Directory of Open Access Journals (Sweden)

    Thomas Reifer

    2015-08-01

    Full Text Available The ancient discussion about the purposes of wealth and the conflict between oligarchy- rule of the rich - and democracy- the rule of the demos/the people comes to the fore once again within the current systemic crisis, from the Arab Spring to the Occupy protests, to the Arab Fall. Even as counterrevolution and growing regional and global turbulence - political, economic and military - appear to be triumphing over the new wave of democratic revolutions and rebellions, at least in the Arab world, with the threat of regional and global conflagration all too real, the underlying structural causes reality of a militarized capitalist world-system in deep crisis will ensure continued waves of antisystemic protests for years to come.

  1. Autologous peptides constitutively occupy the antigen binding site on Ia

    DEFF Research Database (Denmark)

    Buus, S; Sette, A; Colon, S M

    1988-01-01

    Low molecular weight material associated with affinity-purified class II major histocompatibility complex (MHC) molecules of mouse (Ia) had the expected properties of peptides bound to the antigen binding site of Ia. Thus, the low molecular weight material derived from the I-Ad isotype...

  2. Peripheral blood values in workers occupied in the petrochemical production

    Directory of Open Access Journals (Sweden)

    G.G. Badamshina

    2015-06-01

    Full Text Available The study is devoted to solution of the problems of the early changes detection in a body on the stages, when only the conditions for the pathology formation were created. The analysis of peripheral blood in the workers, occupied in petrochemical production, allowed us to diagnose the changes that testify the body defenses’ decrease that occurs under exposure to chemicals. It is shown that in the initial period of exposure to harmful substances the body's reaction to a toxic irritant contain both specific and nonspecific components. The first working years is characterized by the reduction of the number of red blood cells and hemoglobin. Over the next years the gradual stabilization is presented, and then the moderate and persistent increase in red blood indices occur, what indicate on the adaptive nature of the condition. It was established, that in dependence of the tropism, mechanism of action and the hazard class of hazardous substances, the diverse hematological changes in the body workers are revealed.

  3. The Topology of a Discussion: The #Occupy Case.

    Directory of Open Access Journals (Sweden)

    Floriana Gargiulo

    Full Text Available We analyse a large sample of the Twitter activity that developed around the social movement 'Occupy Wall Street', to study the complex interactions between the human communication activity and the semantic content of a debate.We use a network approach based on the analysis of the bipartite graph @Users-#Hashtags and of its projections: the 'semantic network', whose nodes are hashtags, and the 'users interest network', whose nodes are users. In the first instance, we find out that discussion topics (#hashtags present a high structural heterogeneity, with a relevant role played by the semantic hubs that are responsible to guarantee the continuity of the debate. In the users' case, the self-organisation process of users' activity, leads to the emergence of two classes of communicators: the 'professionals' and the 'amateurs'.Both the networks present a strong community structure, based on the differentiation of the semantic topics, and a high level of structural robustness when certain sets of topics are censored and/or accounts are removed.By analysing the characteristics of the dynamical networks we can distinguish three phases of the discussion about the movement. Each phase corresponds to a specific moment of the movement: from declaration of intent, organisation and development and the final phase of political reactions. Each phase is characterised by the presence of prototypical #hashtags in the discussion.

  4. Invasion of an occupied niche by the crayfish Orconectes rusticus: potential importance of growth and mortality.

    Science.gov (United States)

    Hill, Anna M; Sinars, Damon M; Lodge, David M

    1993-06-01

    We are exploring mechanisms of an invasion that contradicts the oft-cited generalization that species invade vacant niches. In northern Wisconsin lakes, the introduced crayfish Orconectes rusticus is replacing two ecologically similar resident congeners, O. virilis and O. propinquus. In laboratory experiments, we compared growth and mortality of individually maintained crayfish offered one of five ad libitum diets: invertebrates, macrophytes, dentritus, periphyton or all items combined. Mortality was highest for O. virilis and lowest for O. rusticus. Macrophyte diets yielded the highest mortality. All three species grew best on invertebrate and combination diets but grew little or not at all on diets of periphyton, detritus or macrophytes. O. rusticus and O. virilis grew more than O. propinquus. O. rusticus grew more quickly and/or was better able to survive overall than its congeners. Therefore, O. rusticus would probably have advantages over O. virilis and O. propinquus in competitive interactions, reproductive success and avoiding size-selective fish predation. Subtle interspecific differences may interact strongly with other ecological factors and contribute to the displacement of resident species from a well-occupied niche.

  5. Disaster Mitigation Towards Sustainable Development in the Occupied Palestinian Territories

    International Nuclear Information System (INIS)

    El-Atrash, Ahmad A.; Salem, Hilmi S.; Isaac, Jad E.

    2008-01-01

    Due to political, economical and social conditions dominating the Occupied Palestinian Territories (OPT; consisting of the West Bank, including East Jerusalem, and the Gaza Strip), the Palestinian people and government in the OPT face a multitude of challenges, in relation to governance, development, sustainability, and natural disasters. In this paper, several interventions that form the basis of some present and future Palestinian developmental and planning dilemmas are tackled. Among the challenges the Palestinian people facing are natural disasters. Such disasters have caused enormous losses and have set back economic progress in developed and undeveloped countries alike. On the Palestinian arena, the water shortages, the environmental degradation, and the land and natural resources' depletion, which all go hand in hand with the political conflict in the Middle East, are perceived to be the most significant anthropogenic disasters currently affecting the Palestinian people in the OPT. In addition, natural disasters are significantly considered a potential threat to the OPT's population. Earthquakes in the region are considered a major hazard, with low probability but high adverse impacts. Adding to this, the proposed Red Sea-Dead Sea Conveyance that will bring about two billion cubic meter of saline water from the Red Sea to the Dead Sea will be potentially, if constructed, a huge source of induced earthquakes. Moreover, the future looks not so promising; due to the rapid population growth and the way the cities are developing in the OPT, as more than 50% of the Palestinian population lives in what is defined as ''hazard-prone'' areas. These areas are particularly vulnerable, because of their dependence on complex infrastructures. Moreover, the lack of knowledgeable professionals and technical capabilities in the OPT, in regard to disaster-sound management, is another reason for the current chaotic situation

  6. From occupying to inhabiting - a change in conceptualising comfort

    International Nuclear Information System (INIS)

    Jaffari, Svenja D; Matthews, Ben

    2009-01-01

    ; secondly, that it promotes technologies that treat environmental parameters as variables for our manipulation, rather than opportunities to reflect on, and adjust our own (temporal human) fit with our environment. Borrowing from Cole et al. [4], we argue for technologies that enable users to inhabit rather than occupy the built environment.

  7. From occupying to inhabiting - a change in conceptualising comfort

    Energy Technology Data Exchange (ETDEWEB)

    Jaffari, Svenja D; Matthews, Ben, E-mail: svenja@mci.sdu.d, E-mail: matthews@mci.sdu.d [SPIRE Center for Participatory Innovation Research, Mads Clausen Institute, University of Southern Denmark, Alsion 2, 6400 Soenderborg, DK (Denmark)

    2009-11-01

    comfort is for ordinary people; secondly, that it promotes technologies that treat environmental parameters as variables for our manipulation, rather than opportunities to reflect on, and adjust our own (temporal human) fit with our environment. Borrowing from Cole et al. [4], we argue for technologies that enable users to inhabit rather than occupy the built environment.

  8. From occupying to inhabiting - a change in conceptualising comfort

    Science.gov (United States)

    Jaffari, Svenja D.; Matthews, Ben

    2009-11-01

    ; secondly, that it promotes technologies that treat environmental parameters as variables for our manipulation, rather than opportunities to reflect on, and adjust our own (temporal human) fit with our environment. Borrowing from Cole et al. [4], we argue for technologies that enable users to inhabit rather than occupy the built environment.

  9. Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroanilin

    DEFF Research Database (Denmark)

    Eriksen, J.J.; Sauer, S.P.A.; Mikkelsen, K.V.

    2013-01-01

    We investigate the failure of Time{Dependent Density Functional Theory (TDDFT) with the CAM{B3LYP exchange{correlation (xc) functional coupled to the Polarizable Embedding (PE) scheme (PE-CAM-B3LYP) in reproducing the solvatochromic shift of the lowest intense charge{transfer excitation in para...... the electric dipole moments in the gas phase and for 100 solvent congurations. We find that CAM-B3LYP overestimates the amount of charge separation inherent in the ground state and TDDFT/CAM-B3LYP drastically underestimates this amount in the excited charge-transfer state. As the errors in the solvatochromatic...... to benchmark results of TDDFT calculations with CAM-B3LYP for intramolecular charge{transfer excitations in molecular systems similar to pNA against higher{level ab initio wave function methods, like, e.g., CCSD, prior to their use. Using the calculated change in dipole moment upon excitation as a measure...

  10. 26 CFR 1.803-5 - Real estate owned and occupied.

    Science.gov (United States)

    2010-04-01

    ... 26 Internal Revenue 8 2010-04-01 2010-04-01 false Real estate owned and occupied. 1.803-5 Section... (CONTINUED) INCOME TAXES Life Insurance Companies § 1.803-5 Real estate owned and occupied. The amount allowable as a deduction for taxes, expenses, and depreciation upon or with respect to any real estate owned...

  11. 24 CFR 983.351 - PHA payment to owner for occupied unit.

    Science.gov (United States)

    2010-04-01

    ... URBAN DEVELOPMENT PROJECT-BASED VOUCHER (PBV) PROGRAM Payment to Owner § 983.351 PHA payment to owner for occupied unit. (a) When payments are made. (1) During the term of the HAP contract, the PHA shall... 24 Housing and Urban Development 4 2010-04-01 2010-04-01 false PHA payment to owner for occupied...

  12. Occupy Education: Living and Learning Sustainability. Global Studies in Education. Volume 22

    Science.gov (United States)

    Evans, Tina Lynn

    2012-01-01

    "Occupy Education" is motivated by the sustainability crisis and energized by the drive for social justice that inspired the Occupy movement. Situated within the struggle for sustainability taking place amid looming resource shortages, climate change, economic instability, and ecological breakdown, the book is a timely contribution to community…

  13. 25 CFR 91.7 - Permits to occupy land for dwelling purposes.

    Science.gov (United States)

    2010-04-01

    ... 25 Indians 1 2010-04-01 2010-04-01 false Permits to occupy land for dwelling purposes. 91.7... INDIAN VILLAGES, OSAGE RESERVATION, OKLAHOMA § 91.7 Permits to occupy land for dwelling purposes. The issuance of permits for the use of land for dwelling purposes within any village reserve described in § 91...

  14. Distributions of owner-occupiers' housing wealth, debt and interest expenditure ratios as financial soundness indicators

    DEFF Research Database (Denmark)

    Lunde, Jens

    The Danish housing market boomed from 1993 to the end of 2006. The house price increases from 2003 to 2006 were especially dramatic and cannot be explained satisfactorily by `fundamentals'. Moreover, the owner-occupiers are highly indebted; Denmark is the nation with the highest household debt....../GDP, highest total liabilities/net wealth and highest mortgage debt/net non-financial wealth ratios among 15 OECD countries. Obviously, an analysis of the financial soundness of owner-occupiers is topical in order to analyse financial stability in society. The financial soundness of Danish owner......-occupier families is analysed using relevant financial indicators for the owner-occupiers' capital structure and interest payments. Tax statistics for the owner-occupier families are used here. In a financial soundness perspective macro data are of limited importance as they express total and average changes...

  15. Contract Source Selection: An Analysis of Lowest Price Technically Acceptable and Tradeoff Strategies

    Science.gov (United States)

    2016-06-15

    using- spss - statistics.php Lamoureux, J., Murrow, M., & Walls, C. (2015). Relationship of source selection methods to contract outcomes: an analysis ...Contract Source Selection: an Analysis of Lowest Price Technically Acceptable and Tradeoff Strategies 15 June 2016 LCDR Jamal M. Osman, USN...ACQUISITION RESEARCH PROGRAM SPONSORED REPORT SERIES Contract Source Selection: an Analysis of Lowest Price Technically Acceptable and Tradeoff

  16. Molecular design of new hydrazone dyes for dye-sensitized solar cells: Synthesis, characterization and DFT study

    KAUST Repository

    Al-Sehemi, Abdullah G.

    2012-07-01

    Three new sensitizers 2-{4-[2-(4-Nitrobenzylidene)hydrazino)]phenyl} ethylene-1,1,2-tricarbonitrile (NBHPET), 2-{4-[2-p-Chlorobenzylidenehydrazino] phenyl}- ethylene-1,1,2-tri carbonitrile (CBHPET) and 2-{4-[2-p- Bromobenzylidenehydrazino] phenyl}ethylene-1,1,2-tricarbonitrile (BBHPET) have been synthesized. The dyes showed pronounced solvatochromic effects as the polarity of the solvents increased. The structures have been optimized at B3LYP/6-31G(d) level of theory. The torsion in E-isomer is smaller than Z-isomer and azo isomers. The highest occupied molecular orbitals are delocalized on whole molecule while lowest unoccupied molecular orbitals are distributed on the tricarbonitrile. The lowest unoccupied molecular orbital energies are above the conduction band of titanium dioxide, highest occupied molecular orbitals of the dyes are below the redox couple of new synthesized dyes and small energy gap revealed these dyes would be better sensitizers for dye-sensitized solar cells. © 2012 Elsevier B.V. All rights reserved.

  17. Application of microwave ablation in treatment of solid space-occupying lesions in the liver

    Directory of Open Access Journals (Sweden)

    DU Lei

    2017-10-01

    Full Text Available With the development of science and technology, many therapies for hepatic space-occupying lesions have emerged, such as surgical operation, chemotherapy, intervention, and biological therapy. In recent years, microwave technique for the treatment of hepatic space-occupying lesions has attracted more and more attention because of its small trauma, low expense, marked clinical effect, and few complications. This article reviews the advances in the application of microwave in the treatment of liver cancer, hepatic hemangioma, hepatic alveolar echinococcosis, and other benign hepatic space-occupying lesions.

  18. Occupied and unoccupied electronic structure of Na doped MoS{sub 2}(0001)

    Energy Technology Data Exchange (ETDEWEB)

    Komesu, Takashi; Zhang, Xin; Dowben, P. A. [Department of Physics and Astronomy, Theodore Jorgensen Hall, 855 N 16th St., University of Nebraska, Lincoln, Nebraska 68588-0299 (United States); Le, Duy; Rahman, Talat S. [Department of Physics, University of Central Florida, 4000 Central Florida Blvd., Orlando, Florida 32816 (United States); Ma, Quan; Bartels, Ludwig [Department of Chemistry and the Materials Science and Engineering Program, University of California - Riverside, Riverside, California 92521 (United States); Schwier, Eike F.; Iwasawa, Hideaki; Shimada, Kenya [Hiroshima Synchrotron Radiation Center, Hiroshima University, Higashi-Hiroshima 739-0046 (Japan); Kojima, Yohei; Zheng, Mingtian [Graduate School of Science, Hiroshima University, Higashi-Hiroshima 739-8526 (Japan); Taniguchi, Masaki [Hiroshima Synchrotron Radiation Center, Hiroshima University, Higashi-Hiroshima 739-0046 (Japan); Graduate School of Science, Hiroshima University, Higashi-Hiroshima 739-8526 (Japan)

    2014-12-15

    The influence of sodium on the band structure of MoS{sub 2}(0001) and the comparison of the experimental band dispersion with density functional theory show excellent agreement for the occupied states (angle-resolved photoemission) and qualitative agreement for the unoccupied states (inverse photoemission spectroscopy). Na-adsorption leads to charge transfer to the MoS{sub 2} surface causing an effect similar to n-type doping of a semiconductor. The MoS{sub 2} occupied valence band structure shifts rigidly to greater binding with little change in the occupied state dispersion. Likewise, the unoccupied states shift downward, approaching the Fermi level, yet the amount of the shift for the unoccupied states is greater than that of the occupied states, effectively causing a narrowing of the MoS{sub 2} bandgap.

  19. Complex neurological investigations of space-occupying lesions in the spinal canal

    Energy Technology Data Exchange (ETDEWEB)

    Assmann, H; Besel, R; Schumann, E; Usbeck, W

    1981-03-01

    Problems of early diagnosis of space-occupying intraspinal lesions are discussed in relation to 335 patients on whom surgery had been carried out. Advances in neuroradiological methods are considered. The development of new contrast media has resulted in a reduction of the risk of invasive procedures and this should lead to diagnosis of space-occupying spinal lesions at a very early stage. It is now possible to diagnose small tumours before they cause compression of the cord or of nerve roots.

  20. Errors associated with moose-hunter counts of occupied beaver Castor fiber lodges in Norway

    OpenAIRE

    Parker, Howard; Rosell, Frank; Gustavsen, Per Øyvind

    2002-01-01

    In Norway, Sweden and Finland moose Alces alces hunting teams are often employed to survey occupied beaver (Castor fiber and C. canadensis) lodges while hunting. Results may be used to estimate population density or trend, or for issuing harvest permits. Despite the method's increasing popularity, the errors involved have never been identified. In this study we 1) compare hunting-team counts of occupied lodges with total counts, 2) identify the sources of error between counts and 3) evaluate ...

  1. Pricing strategies for combination pediatric vaccines based on the lowest overall cost formulary.

    Science.gov (United States)

    Behzad, Banafsheh; Jacobson, Sheldon H; Sewell, Edward C

    2012-10-01

    This paper analyzes pricing strategies for US pediatric combination vaccines by comparing the lowest overall cost formularies (i.e., formularies that have the lowest overall cost). Three pharmaceutical companies compete pairwise over the sale of monovalent and combination vaccines. Particular emphasis is placed on examining the price of Sanofi Pasteur's DTaP-IPV/HIb under different conditions. The main contribution of the paper is to provide the lowest overall cost formularies for different prices of DTaP-IPV/HIb and other Sanofi Pasteur vaccines. The resulting analysis shows that DTaP-IPV/HIb could have been more competitively priced compared with the combination vaccine DTaP-HepB-IPV, for federal contract prices in 2009, 2010 and 2011. This study also proposes the lowest overall cost formularies when shortages of monovalent vaccines occur.

  2. Assessment of eight HPV vaccination programs implemented in lowest income countries

    OpenAIRE

    Ladner, Joël; Besson, Marie-Hélène; Hampshire, Rachel; Tapert, Lisa; Chirenje, Mike; Saba, Joseph

    2012-01-01

    Abstract Background Cervix cancer, preventable, continues to be the third most common cancer in women worldwide, especially in lowest income countries. Prophylactic HPV vaccination should help to reduce the morbidity and mortality associated with cervical cancer. The purpose of the study was to describe the results of and key concerns in eight HPV vaccination programs conducted in seven lowest income countries through the Gardasil Access Program (GAP). Methods The GAP provides free HPV vaccin...

  3. Using autoregressive integrated moving average (ARIMA) models to predict and monitor the number of beds occupied during a SARS outbreak in a tertiary hospital in Singapore.

    Science.gov (United States)

    Earnest, Arul; Chen, Mark I; Ng, Donald; Sin, Leo Yee

    2005-05-11

    The main objective of this study is to apply autoregressive integrated moving average (ARIMA) models to make real-time predictions on the number of beds occupied in Tan Tock Seng Hospital, during the recent SARS outbreak. This is a retrospective study design. Hospital admission and occupancy data for isolation beds was collected from Tan Tock Seng hospital for the period 14th March 2003 to 31st May 2003. The main outcome measure was daily number of isolation beds occupied by SARS patients. Among the covariates considered were daily number of people screened, daily number of people admitted (including observation, suspect and probable cases) and days from the most recent significant event discovery. We utilized the following strategy for the analysis. Firstly, we split the outbreak data into two. Data from 14th March to 21st April 2003 was used for model development. We used structural ARIMA models in an attempt to model the number of beds occupied. Estimation is via the maximum likelihood method using the Kalman filter. For the ARIMA model parameters, we considered the simplest parsimonious lowest order model. We found that the ARIMA (1,0,3) model was able to describe and predict the number of beds occupied during the SARS outbreak well. The mean absolute percentage error (MAPE) for the training set and validation set were 5.7% and 8.6% respectively, which we found was reasonable for use in the hospital setting. Furthermore, the model also provided three-day forecasts of the number of beds required. Total number of admissions and probable cases admitted on the previous day were also found to be independent prognostic factors of bed occupancy. ARIMA models provide useful tools for administrators and clinicians in planning for real-time bed capacity during an outbreak of an infectious disease such as SARS. The model could well be used in planning for bed-capacity during outbreaks of other infectious diseases as well.

  4. How social media matter: Repression and the diffusion of the Occupy Wall Street movement.

    Science.gov (United States)

    Suh, Chan S; Vasi, Ion Bogdan; Chang, Paul Y

    2017-07-01

    This study explores the role played by social media in reshaping the repression-mobilization relationship. Drawing on the case of the Occupy Wall Street movement, we examine the impact of Facebook and Twitter on the spatial diffusion of protests during a period of heightened state repression. Results from event history analyses suggest that the effects of repression on protest diffusion are contingent on the presence of social media accounts supporting the movement. We find that state repression at earlier protest sites encouraged activists to create Facebook and Twitter accounts in their own cities, which then served as important vehicles for the initiation of new Occupy protests. Moreover, results suggest that repression incidents can directly facilitate future protests in cities that already have Occupy Facebook accounts. This study highlights the potential of social media to both mediate and moderate the influence of repression on the diffusion of contemporary movements. Copyright © 2017 Elsevier Inc. All rights reserved.

  5. Concept for lowest emissions of a hydrogen internal combustion engine; Niedrigstemissionskonzept fuer einen wasserstoffbetriebenen Verbrennungsmotor

    Energy Technology Data Exchange (ETDEWEB)

    Fouquet, Marcel Christian Thomas

    2012-03-15

    This paper describes a concept with lowest emissions for a hydrogen internal combustion engine for passenger cars. With optimisation of the combustion concept the level of nitrogen oxide is below 90%, hydrocarbon and carbon monoxide below 99% of the SULEV target (CARB). This concept enables a potential in power density that is comparable to current supercharged combustion engines at lowest emission level without catalytic aftertreatment. Additionally with a catalytic aftertreatment system, the emission level of a current hydrogen combustion engine (mono-fuel) is lowered to a level, that this car can be labeled as air cleaning vehicle for hydrocarbons and carbon monoxide.

  6. Lowest instrumented vertebra selection in Lenke 3C and 6C scoliosis

    DEFF Research Database (Denmark)

    Wang, Yu; Bünger, Cody; Zhang, Yanqun

    2012-01-01

    PURPOSE: The aim of this study was to investigate whether or not post-op curve behaviour differs due to different choices of lowest instrumented vertebra (LIV) with reference to lumbar apical vertebra (LAV) in Lenke 3C and 6C scoliosis. METHODS: We reviewed all the AIS cases surgically treated...... it can yield similar correction while preserving more lumbar mobility and growth potential....

  7. Excitation energy of the lowest 2+ and 3- levels in 32Mg and 146Gd

    International Nuclear Information System (INIS)

    Barranco, M.; Lombard, R.J.

    1978-06-01

    The excitation energy of the lowest 2 + and 3 - levels are calculated for neutron rich Mg-isotopes as well as for N=82 isotones. The calculations are made by assuming quadrupole-quadrupole and octupole-octupole forces. The quasi-particles energies and occupation numbers are taken from the energy density method

  8. The DTU15 MSS (Mean Sea Surface) and DTU15LAT (Lowest Astronomical Tide) reference surface

    DEFF Research Database (Denmark)

    Andersen, Ole Baltazar; Stenseng, Lars; Piccioni, Gaia

    in the Arctic Ocean for DTU10MSS and DTU13MSS.A new reference surface for off-shore vertical referencing is introduced. This is called the DTU15LAT.The surface is derived from the DTU15MSS and the DTU10 Global ocean tide to give a 19 year Lowest Astronomical Tide referenced to either the Mean sea surface...

  9. How Effective Are Community College Remedial Math Courses for Students with the Lowest Math Skills?

    Science.gov (United States)

    Xu, Di; Dadgar, Mina

    2018-01-01

    Objective: This article examines the effectiveness of remediation for community college students who are identified as having the lowest skills in math. Method: We use transcript data from a state community college system and take advantage of a regression discontinuity design that compares statistically identical students who are assigned to the…

  10. Degeneracy of the lowest Landau level and suq(2) on the Poincare half plane

    International Nuclear Information System (INIS)

    Jellal, A.

    2000-01-01

    It is shown that the presence of the quantum group symmetry su q (2) in the quantum Hall effect on the Poincare upper half plane the degeneracy of the lowest Landau level. It is also shown that the relation between the degeneracy and the cyclic representation of su q (2) appears in accordance with q being a kth root of unity. (Authors)

  11. Fine structure of the lowest Landau level in suspended trilayer graphene

    NARCIS (Netherlands)

    van Elferen, H. J.; Veligura, A.; Tombros, N.; Kurganova, E. V.; van Wees, B. J.; Maan, J. C.; Zeitler, U.

    2013-01-01

    Magnetotransport experiments on ABC-stacked suspended trilayer graphene reveal a complete splitting of the 12-fold degenerated lowest Landau level, and, in particular, the opening of an exchange-driven gap at the charge neutrality point. A quantitative analysis of distinctness of the quantum Hall

  12. Award of Construction Contracts: Public Institutions' Authority to Select the Lowest Responsible Bidder.

    Science.gov (United States)

    Cole, Elsa Kircher; Goldblatt, Steven M.

    1989-01-01

    The article describes the responsibilities of public colleges and universities to award construction contracts to the lowest responsible bidder; discusses the purpose of bid statutes; and lists the factors institutions should consider in determining a bidder's responsibility. Also covered are the standard of review and due process rights of the…

  13. Structure of the lowest excited 0/sup +/ rotational band of /sup 16/O

    Energy Technology Data Exchange (ETDEWEB)

    Ikebata, Yasuhiko; Suekane, Shota

    1983-10-01

    The structure of the lowest excited 0/sup +/ rotational band is investigated by using the extended Nilsson model wave functions with angular momentum projection and the B1 interaction, two-body LS-force of the Skyrme type and the Coulomb interaction. The results obtained show good agreement with energy interval in this band.

  14. 26 CFR 1.822-6 - Real estate owned and occupied.

    Science.gov (United States)

    2010-04-01

    ... (CONTINUED) INCOME TAXES Mutual Insurance Companies (other Than Life and Certain Marine Insurance Companies and Other Than Fire Or Flood Insurance Companies Which Operate on Basis of Perpetual Policies Or... and occupied in whole or in part by a mutual insurance company subject to the tax imposed by section...

  15. 26 CFR 1.822-2 - Real estate owned and occupied.

    Science.gov (United States)

    2010-04-01

    ... (CONTINUED) INCOME TAXES Mutual Insurance Companies (other Than Life and Certain Marine Insurance Companies and Other Than Fire Or Flood Insurance Companies Which Operate on Basis of Perpetual Policies Or... estate owned and occupied in whole or in part by a mutual insurance company subject to the tax imposed by...

  16. 26 CFR 1.822-9 - Real estate owned and occupied.

    Science.gov (United States)

    2010-04-01

    ... (CONTINUED) INCOME TAXES Mutual Insurance Companies (other Than Life and Certain Marine Insurance Companies and Other Than Fire Or Flood Insurance Companies Which Operate on Basis of Perpetual Policies Or... and occupied in whole or in part by a mutual insurance company subject to the tax imposed by section...

  17. Measurement of air velocity in animal occupied zones using an ultrasonic anemometer

    NARCIS (Netherlands)

    Wagenberg, van A.V.; Leeuw, de M.T.J.

    2003-01-01

    The air velocity in the animal occupied zone (AOZ) of a pig facility influences the thermal comfort of pigs and is affected by the ventilation system in the building. Little is known about the relationship between the air velocity in the AOZ and the ventilation system design. This article describes

  18. Disparate relatives: Life histories vary more in genera occupying intermediate environments

    NARCIS (Netherlands)

    Hermant, M.; Hennion, F.; Bartish, I.V.; Yguel, B.; Prinzing, A.

    2012-01-01

    Species within clades are commonly assumed to share similar life history traits, but within a given region some clades show much greater variability in traits than others. Are variable clades older, allowing more time for trait diversification? Or do they occupy particular environments, providing a

  19. Media Spectacle, Insurrection and the Crisis of Neoliberalism from the Arab Uprisings to Occupy Everywhere!

    Science.gov (United States)

    Kellner, Douglas

    2013-01-01

    I argue that 2011 witnessed a series of challenges to neoliberalism on a global scale perhaps not seen since the political upheavals of 1968, and that media spectacle provided the form of a series of global insurgences from the North African Arab Uprisings to the Occupy movements. Crises of neoliberalism also generated movements in Italy, Spain,…

  20. Gd doped Au nanoclusters: Molecular magnets with novel properties

    KAUST Repository

    Mokkath, Junais Habeeb

    2014-01-01

    The structural, magnetic, and optical properties of subnanometer Au N and AuN-1Gd1 gas phase clusters (N = 2 to 8) are systematically investigated in the framework of (time-dependent) density functional theory, using the B3LYP hybrid exchange correlation functional. The size dependent evolution of the gap between the highest occupied and lowest unoccupied molecular orbitals, the magnetism, and the absorption spectra are studied. The simultaneous appearance of large magnetic moments, significant band gaps, and plasmon resonances in the visible spectral region leads to novel multi-functional nanomaterials for applications in drug delivery, magnetic resonance imaging, and photo-responsive agents. © 2013 Elsevier B.V. All rights reserved.

  1. Pathways of low carbon transition at the lowest cost. Pathways of low carbon transition in France at the lowest cost - Dynamics and average abatement costs (MACC)

    International Nuclear Information System (INIS)

    Perrissin Fabert, Baptiste; Foussard, Alexis

    2016-11-01

    The objective to divide greenhouse gas emissions in France by a factor four by 2050 implies the mobilisation at the lowest cost of the whole set of known sources of reduction of emissions in all economic sectors. In this context, this report is based on a methodology (D-CAM in French for dynamics - average abatement costs, MACC in English for Medium Abatement Cost Curves) which relies on a theoretical business-as-usual scenario, on a database on the potential, rate of development, and cost of mobilizable sources, and on a dynamic model of cost minimisation. The MACC tool is used to explore, for each sector, scenarios of de-carbonation which allow objectives of reduction of greenhouse gas emissions to be reached at different time horizons. An aggregated approach of this tool modifies the distribution of efforts of emission reduction between sectors with respect to a sector-based approach. Thus, a macro-assessment of low carbon transition does not reveal any obvious over-cost with respect to the business-as-usual scenario. A second document is a Power Point presentation which contains the same information, curves and graphs

  2. A q-Schroedinger algebra, its lowest weight representations and generalized q-deformed heat equations

    International Nuclear Information System (INIS)

    Dobrev, V.K.; Doebner, H.D.; Mrugalla, C.

    1995-12-01

    We give a q-deformation S-perpendicular q of the centrally extended Schroedinger algebra. We construct the lowest weight representations of S-perpendicular q , starting from the Verma modules over S-perpendicular q , finding their singular vectors and factoring the Verma submodules built on the singular vectors. We also give a vector-field realization of S-perpendicular q which provides polynomial realization of the lowest weight representations and an infinite hierarchy of q-difference equations which may be called generalized q-deformed heat equations. We also apply our methods to the on-shell q-Schroedinger algebra proposed by Floreanini and Vinet. (author). 12 refs

  3. Lowest-order constrained variational method for simple many-fermion systems

    International Nuclear Information System (INIS)

    Alexandrov, I.; Moszkowski, S.A.; Wong, C.W.

    1975-01-01

    The authors study the potential energy of many-fermion systems calculated by the lowest-order constrained variational (LOCV) method of Pandharipande. Two simple two-body interactions are used. For a simple hard-core potential in a dilute Fermi gas, they find that the Huang-Yang exclusion correction can be used to determine a healing distance. The result is close to the older Pandharipande prescription for the healing distance. For a hard core plus attractive exponential potential, the LOCV result agrees closely with the lowest-order separation method of Moszkowski and Scott. They find that the LOCV result has a shallow minimum as a function of the healing distance at the Moszkowski-Scott separation distance. The significance of the absence of a Brueckner dispersion correction in the LOCV result is discussed. (Auth.)

  4. Three-point Green's function of massless QED in position space to lowest order

    International Nuclear Information System (INIS)

    Mitra, Indrajit

    2009-01-01

    The transverse part of the three-point Green's function of massless QED is determined to the lowest order in position space. Taken together with the evaluation of the longitudinal part in Mitra (2008) (J. Phys. A: Math. Theor. 41 315401), this gives a relation for QED which is analogous to the star-triangle relation. We relate our result to conformal-invariant three-point functions

  5. N-representability of the Jastrow wave function pair density of the lowest-order.

    Science.gov (United States)

    Higuchi, Katsuhiko; Higuchi, Masahiko

    2017-08-08

    Conditions for the N-representability of the pair density (PD) are needed for the development of the PD functional theory. We derive sufficient conditions for the N-representability of the PD that is calculated from the Jastrow wave function within the lowest order. These conditions are used as the constraints on the correlation function of the Jastrow wave function. A concrete procedure to search the suitable correlation function is also presented.

  6. Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: Gliclazide

    Science.gov (United States)

    Karakaya, Mustafa; Kürekçi, Mehmet; Eskiyurt, Buse; Sert, Yusuf; Çırak, Çağrı

    2015-01-01

    In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found.

  7. Chern-Simons field theory of two-dimensional electrons in the lowest Landau level

    International Nuclear Information System (INIS)

    Zhang, L.

    1996-01-01

    We propose a fermion Chern-Simons field theory describing two-dimensional electrons in the lowest Landau level. This theory is constructed with a complete set of states, and the lowest-Landau-level constraint is enforced through a δ functional described by an auxiliary field λ. Unlike the field theory constructed directly with the states in the lowest Landau level, this theory allows one, utilizing the physical picture of open-quote open-quote composite fermion,close-quote close-quote to study the fractional quantum Hall states by mapping them onto certain integer quantum Hall states; but, unlike its application in the unconstrained theory, such a mapping is sensible only when interactions between electrons are present. An open-quote open-quote effective mass,close-quote close-quote which characterizes the scale of low energy excitations in the fractional quantum Hall systems, emerges naturally from our theory. We study a Gaussian effective theory and interpret physically the dressed stationary point equation for λ as an equation for the open-quote open-quote mass renormalization close-quote close-quote of composite fermions. copyright 1996 The American Physical Society

  8. People In Sub-Saharan Africa Rate Their Health And Health Care Among Lowest In World

    Science.gov (United States)

    Deaton, Angus S.; Tortora, Robert

    2017-01-01

    The health of people in sub-Saharan Africa is a major global concern. However, data are weak, and little is known about how people in the region perceive their health or their health care. We used data from the Gallup World Poll in 2012 to document sub-Saharan Africans’ perceived health status, their satisfaction with health care, their contact with medical professionals, and the priority they attach to health care. In comparison to other regions of the world, sub-Saharan Africa has the lowest ratings for well-being and the lowest satisfaction with health care. It also has the second lowest perception of personal health, after only the former Soviet Union and its satellites. HIV prevalence is positively correlated with perceived improvements in health care in countries with high prevalence. This is consistent with an improvement in at least some health care services as a result of the largely aid-funded rollout of antiretroviral treatment. Even so, sub-Saharan Africans do not prioritize health care as a matter of policy, although donors are increasingly shifting their aid efforts in sub-Saharan Africa toward health. PMID:25715657

  9. Search for the lowest irradiation dose from literatures on radiation-induced breast cancer

    Energy Technology Data Exchange (ETDEWEB)

    Yoshizawa, Y; Kusama, T [Tokyo Univ. (Japan). Faculty of Medicine

    1975-12-01

    A survey of past case reports concerning radiation-induced breast cancer was carried out in order to find the lowest irradiation dose. The search of literature published since 1951 revealed 10 cases of radiation-induced breast cancer. Only 5 cases had precise descriptions of the irradiation dose. The lowest irradiation dose was estimated at 1470 rads in the case of external X-ray irradiation for tuberous angioma. All of cases of radiation-induced breast cancer had received radiation for the treatment of nonmalignant tumors, such as pulmonary tuberculosis, mastitis, and tuberous angioma. There also were three statistical studies. The first concerned atomic bomb survivors, the second, pulmoanry tuberculous patients subjected to frequent fluoroscopies, and the third, patients of acute post partum mastitis. These statistical studies had revealed a significant increase in the incidence of breast cancer in the irradiated group, but there was little information about the lowest irradiation dose. It was noticed that radiation-induced breast cancer was more numerous in the upper inner quadrant of the breast. Most histopathological findings of radiation-induced breast cancer involved duct cell carcinoma. The latent period was about 15 years.

  10. A Rab-centric perspective of bacterial pathogen-occupied vacuoles.

    Science.gov (United States)

    Sherwood, Racquel Kim; Roy, Craig R

    2013-09-11

    The ability to create and maintain a specialized organelle that supports bacterial replication is an important virulence property for many intracellular pathogens. Living in a membrane-bound vacuole presents inherent challenges, including the need to remodel a plasma membrane-derived organelle into a novel structure that will expand and provide essential nutrients to support replication, while also having the vacuole avoid membrane transport pathways that target bacteria for destruction in lysosomes. It is clear that pathogenic bacteria use different strategies to accomplish these tasks. The dynamics by which host Rab GTPases associate with pathogen-occupied vacuoles provide insight into the mechanisms used by different bacteria to manipulate host membrane transport. In this review we highlight some of the strategies bacteria use to maintain a pathogen-occupied vacuole by focusing on the Rab proteins involved in biogenesis and maintenance of these novel organelles. Copyright © 2013 Elsevier Inc. All rights reserved.

  11. Density-dependent changes in effective area occupied for sea-bottom-associated marine fishes

    DEFF Research Database (Denmark)

    Thorson, James T.; Rindorf, Anna; Gao, Jin

    2016-01-01

    among taxa and regions. The average relationship is weak but significant (0.6% increase in area for a 10% increase in abundance), whereas only a small proportion of species–region combinations show a negative relationship (i.e. shrinking area when abundance increases). Approximately one...... for every 10% abundance increase) followed by Pleuronectiformes and Scorpaeniformes, and the Eastern Bering Sea shows a strong relationship between abundance and area occupied relative to other regions. We conclude that the BM explains a small but important portion of spatial dynamics for sea......The spatial distribution of marine fishes can change for many reasons, including density-dependent distributional shifts. Previous studies show mixed support for either the proportional-density model (PDM; no relationship between abundance and area occupied, supported by ideal-free distribution...

  12. Surface shift of the occupied and unoccupied 4f levels of the rare-earth metals

    DEFF Research Database (Denmark)

    Aldén, Magnus; Johansson, Börje; Skriver, Hans Lomholt

    1995-01-01

    The surface energy shifts of the occupied and unoccupied 4f levels for the lanthanide metals have been calculated from first principles by means of a Green’s-function technique within the tight-binding linear muffin-tin orbitals method. We use the concept of complete screening to identify...... the occupied and unoccupied 4f energy level shifts as the surface segregation energy of a 4fn-1 and 4fn+1 impurity atom, respectively, in a 4fn host metal. The calculations include both initial- and final-state effects and give values that are considerably lower than those measured on polycrystalline samples...... as well as those found in previous initial-state model calculations. The present theory agrees well with very recent high-resolution, single-crystal film measurements for Gd, Tb, Dy, Ho, Er, Tm, and Lu. We furthermore utilize the unique possibility offered by the lanthanide metals to clarify the roles...

  13. Sustainability, materiality, assurance and the UK’s leading property companies: a briefing paper for occupiers

    OpenAIRE

    Jones, Peter; Comfort, Daphne; Hillier, David

    2015-01-01

    Purpose\\ud – The purpose of this paper is to provide a brief for property occupiers who look to monitor trends in sustainability reporting. The paper offers a preliminary examination of the extent to which the UK’s leading commercial property companies are embracing the concept of materiality and commissioning independent external assurance as a part of their sustainability reporting processes and some wider reflections on materiality and external assurance in sustainability reporting.\\ud \\ud...

  14. Transitional Justice: A Conceptual and Normative Framework for Combating Terrorism in Occupied Territories

    OpenAIRE

    QUESADA ALCALA, Carmen; ZAKERIAN, Mehdi

    2010-01-01

    Product of workshop No. 2 at the 10th MRM 2009 Transitional justice generally refers to a range of approaches, judicial and non-judicial, that States may use to build the transition from violence and repression to societal stability and peace. The term “transitional justice” has recently received ever greater attention with respect to the Occupied Territories, especially in relation to terrorism and its consequences. The purpose of this paper is to establish a normative and ...

  15. Discerning urban spiritualities: Tahrir Square, Occupy Wall Street and the idols of global market capitalism

    Directory of Open Access Journals (Sweden)

    Calvyn C. du Toit

    2015-03-01

    Full Text Available Discernment might be said to be a process of searching for meaning in the light of an (un articulated Absolute. This search takes place in the tension between the private and public spheres of life, mostly mitigated by a community. Intermediate communities, such as churches or social movements, construct symbolic spirituality systems for its adherers to search for meaning in the light of an (unarticulated Absolute. The urban events of Occupy Wall Street and Tahrir Square also step into the tension between the public and private spheres of life, creating a (temporary symbolic spirituality system for its adherers. These events were attempts to construct alternatives to the meta-narrative of global market capitalism. As events attempting to symbolise an urban spirituality, Tahrir Square and Occupy Wall Street dissipated rapidly, effecting rather little change at the heart of global market capitalism. This article theorises a possible reason for these urban spiritualities� dissipation, namely an overlap with global market capitalism�s idols of instant gratification and technology.Interdisciplinary Implications: Viewing Occupy Walls Street and Tahrir Square as symbolic systems of spirituality further strengthens theological urban discourse whilst adding weight to viewing mass movements as spiritualities attempting discernment.

  16. Search for the lowest irradiation dose from literatures on radiation-induced cancer in uterus

    International Nuclear Information System (INIS)

    Yoshizawa, Yasuo; Kusama, Tomoko

    1975-01-01

    A survey of past case reports on radiation-induced cancer of the uterus was carried out with the main object of finding the lowest irradiation dose. Search of literature published since 1912 revealed 548 cases of radiation-induced cancer of the uterus. All of these cases of radiation-induced cancer had received radiation for the treatment of non-malignant disease. The primary gynecological conditions which were the object of radiation therapy were functional bleeding, endometrial hyperplasia, myoma, endometritis, and polyps. The lowest irradiation dose was estimated at 1000-1450 rad in the case of external X-ray irradiation, and 100 mg.hr for intrauterine radium therapy, which corresponds to 100-1000 rad. It was noted that were more cases of corpus cancer than cervical cancer. Histopathological findings of radiation-induced uterine cancer were carcinoma, sarcoma, and mixed mesodermal tumors. The latent period was distributed in the range of 1 to 40 years, with the average of 10.1 years. (auth.)

  17. Search for the lowest irradiation dose from literatures on radiation-induced cancer in gastrointestinal tract

    International Nuclear Information System (INIS)

    Yoshizawa, Yasuo; Kusama, Tomoko

    1976-01-01

    A survey of past case reports about radiation-induced cancer in the gastrointestinal tract was carried out with the main object of finding the lowest irradiation dose. Search of the literature published since 1923 revealed 80 cases of radiation-induced large intestine cancer and one case of stomach cancer. The cases of radiation-induced cancer in the large intestine had received radiation for the treatment of non-malignant conditions, fibroma, ovarial cyste, myoma, endometritis and duodenal ulcer. The lowest irradiation dose was estimated at 460 rads. Adenocarcinoma was the histopathological finding in all cases of radiation-induced cancer in the caecum, colon and rectum, and squamous cell carcinoma in the cases of anal cancer. The latent period ranged from 1 to 31 years, with the average of 13.6 years. There were some reports of statistical studies of radiation-induced stomach cancer. Three groups were the subjects of these studies. The first group was composed of atomic bomb survivors, the second of patients who had undergone radiation treatment for ankylosing spondilitis, and the third of duodenal ulcer patients subjected to radiation treatment for the purpose of suppressing gastric acid secretion. These statistical studies showed no significant increase of the incidence of stomach cancer in the irradiated groups. (auth.)

  18. Search for the lowest irradiation dose from literatures on radiation-induced cancer in gastrointestinal tract

    Energy Technology Data Exchange (ETDEWEB)

    Yoshizawa, Y; Kusama, T [Tokyo Univ. (Japan). Faculty of Medicine

    1976-05-01

    A survey of past case reports about radiation-induced cancer in the gastrointestinal tract was carried out with the main object of finding the lowest irradiation dose. Search of the literature published since 1923 revealed 80 cases of radiation-induced large intestine cancer and one case of stomach cancer. The cases of radiation-induced cancer in the large intestine had received radiation for the treatment of non-malignant conditions, fibroma, ovarial cyste, myoma, endometritis and duodenal ulcer. The lowest irradiation dose was estimated at 460 rads. Adenocarcinoma was the histopathological finding in all cases of radiation-induced cancer in the caecum, colon and rectum, and squamous cell carcinoma in the cases of anal cancer. The latent period ranged from 1 to 31 years, with the average of 13.6 years. There were some reports of statistical studies of radiation-induced stomach cancer. Three groups were the subjects of these studies. The first group was composed of atomic bomb survivors, the second of patients who had undergone radiation treatment for ankylosing spondilitis, and the third of duodenal ulcer patients subjected to radiation treatment for the purpose of suppressing gastric acid secretion. These statistical studies showed no significant increase of the incidence of stomach cancer in the irradiated groups.

  19. Search for the lowest irradiation dose from literatures on radiation-induced bone tumor

    Energy Technology Data Exchange (ETDEWEB)

    Yoshizawa, Y; Kusama, T; Morimoto, K [Tokyo Univ. (Japan). Faculty of Medicine

    1977-04-01

    A survey of past case reports of bone tumor induced by external radiation was carried out with the main object of finding the lowest irradiation dose. Search of the literature published since 1922 revealed 262 cases of radiation-induced bone tumor. These patients, except a patient with occupational exposure, had received radiation for treatment. The primary conditions as object of radiation therapy were nonmalignan bone diseases such as tuberclosis, giant cell tumor, fibrous dysplasia and bone cyst, and extra-skeletal diseases such as retinoblastoma, breast cancer and uterus cancer. The ratio of male to female patients with radiation-induced bone tumor was 1:1.3. The age of the patient ranged between 5 and 98 years, with an average of 37.6 years. Skeletal distribution of radiation-induced bone tumor was as follows: 20% the frontal and face bones, 17% the femur, 10% the humerus, 9% the vertebral column, and 44% other. The lowest absorbed dose reported was 800 rads in patients irradiated for the treatment of bone disease, but 1800 rads in patients with extra-skeletal disease. The latent period ranged between 2 and 42 years, with an average of 11.7 years. The histopathological findings were as follows: 60% osteosarcoma, 25% fibrosarcoma, 7% chondrosarcoma, and 8% other.

  20. Measurement of the lowest dosage of phenobarbital that can produce drug discrimination in rats

    Science.gov (United States)

    Overton, Donald A.; Stanwood, Gregg D.; Patel, Bhavesh N.; Pragada, Sreenivasa R.; Gordon, M. Kathleen

    2009-01-01

    Rationale Accurate measurement of the threshold dosage of phenobarbital that can produce drug discrimination (DD) may improve our understanding of the mechanisms and properties of such discrimination. Objectives Compare three methods for determining the threshold dosage for phenobarbital (D) versus no drug (N) DD. Methods Rats learned a D versus N DD in 2-lever operant training chambers. A titration scheme was employed to increase or decrease dosage at the end of each 18-day block of sessions depending on whether the rat had achieved criterion accuracy during the sessions just completed. Three criterion rules were employed, all based on average percent drug lever responses during initial links of the last 6 D and 6 N sessions of a block. The criteria were: D%>66 and N%50 and N%33. Two squads of rats were trained, one immediately after the other. Results All rats discriminated drug versus no drug. In most rats, dosage decreased to low levels and then oscillated near the minimum level required to maintain criterion performance. The lowest discriminated dosage significantly differed under the three criterion rules. The squad that was trained 2nd may have benefited by partially duplicating the lever choices of the previous squad. Conclusions The lowest discriminated dosage is influenced by the criterion of discriminative control that is employed, and is higher than the absolute threshold at which discrimination entirely disappears. Threshold estimations closer to absolute threshold can be obtained when criteria are employed that are permissive, and that allow rats to maintain lever preferences. PMID:19082992

  1. On the theoretical analysis of the lowest many-electron states for cyclic zigzag graphene nano-ribbons

    International Nuclear Information System (INIS)

    Álvarez-Collado, José R; Cantarero, Andrés

    2014-01-01

    We have calculated the optical and magnetic properties of the four lowest many-body states for cyclic zigzag graphene nano-ribbons (GNRs). The results have been obtained within the semi-empirical restricted frozen Hartree–Fock approximation. Firstly, we obtained one-determinant numerical and analytical coincident results. We detected the existence of two degenerate open-shell molecular orbitals (MOs) o, o’. Due to this degeneracy, some of the mentioned results do depend on any (arbitrary) orthogonal transformation between these two MOs. We have improved these preliminary results by using linear combinations of two determinants, which are eigenfunctions of the operators, which commute with the electronic Hamiltonian. These eigenfunctions represent properly the wave functions of these four electronic states. These calculations show that there are two degenerate ground states. One of them is ferromagnetic and the other state is non magnetic. Finally, we have calculated these four states to full configuration interaction level studying the dependence of their properties on the size of the GNRs. (paper)

  2. On the theoretical analysis of the lowest many-electron states for cyclic zigzag graphene nano-ribbons

    Science.gov (United States)

    Álvarez-Collado, José R.; Cantarero, Andrés

    2014-09-01

    We have calculated the optical and magnetic properties of the four lowest many-body states for cyclic zigzag graphene nano-ribbons (GNRs). The results have been obtained within the semi-empirical restricted frozen Hartree-Fock approximation. Firstly, we obtained one-determinant numerical and analytical coincident results. We detected the existence of two degenerate open-shell molecular orbitals (MOs) o, o’. Due to this degeneracy, some of the mentioned results do depend on any (arbitrary) orthogonal transformation between these two MOs. We have improved these preliminary results by using linear combinations of two determinants, which are eigenfunctions of the operators, which commute with the electronic Hamiltonian. These eigenfunctions represent properly the wave functions of these four electronic states. These calculations show that there are two degenerate ground states. One of them is ferromagnetic and the other state is non magnetic. Finally, we have calculated these four states to full configuration interaction level studying the dependence of their properties on the size of the GNRs.

  3. Long-Term Exposure of Agricultural Soil to Veterinary Antibiotics Changes the Population Structure of Symbiotic Nitrogen-Fixing Rhizobacteria Occupying Nodules of Soybeans (Glycine max).

    Science.gov (United States)

    Revellin, Cécile; Hartmann, Alain; Solanas, Sébastien; Topp, Edward

    2018-05-01

    Antibiotics are entrained in agricultural soil through the application of manures from medicated animals. In the present study, a series of small field plots was established in 1999 that receive annual spring applications of a mixture of tylosin, sulfamethazine, and chlortetracycline at concentrations ranging from 0.1 to 10 mg · kg -1 soil. These antibiotics are commonly used in commercial swine production. The field plots were cropped continuously for soybeans, and in 2012, after 14 annual antibiotic applications, the nodules from soybean roots were sampled and the occupying bradyrhizobia were characterized. Nodules and isolates were serotyped, and isolates were distinguished using 16S rRNA gene and 16S to 23S rRNA gene intergenic spacer region sequencing, multilocus sequence typing, and RSα fingerprinting. Treatment with the antibiotic mixture skewed the population of bradyrhizobia dominating the nodule occupancy, with a significantly larger proportion of Bradyrhizobium liaoningense organisms even at the lowest dose of 0.1 mg · kg -1 soil. Likewise, all doses of antibiotics altered the distribution of RSα fingerprint types. Bradyrhizobia were phenotypically evaluated for their sensitivity to the antibiotics, and there was no association between in situ treatment and a decreased sensitivity to the drugs. Overall, long-term exposure to the antibiotic mixture altered the composition of bradyrhizobial populations occupying nitrogen-fixing nodules, apparently through an indirect effect not associated with the sensitivity to the drugs. Further work evaluating agronomic impacts is warranted. IMPORTANCE Antibiotics are entrained in agricultural soil through the application of animal or human waste or by irrigation with reused wastewater. Soybeans obtain nitrogen through symbiotic nitrogen fixation. Here, we evaluated the impact of 14 annual exposures to antibiotics commonly used in swine production on the distribution of bradyrhizobia occupying nitrogen

  4. Using autoregressive integrated moving average (ARIMA models to predict and monitor the number of beds occupied during a SARS outbreak in a tertiary hospital in Singapore

    Directory of Open Access Journals (Sweden)

    Earnest Arul

    2005-05-01

    Full Text Available Abstract Background The main objective of this study is to apply autoregressive integrated moving average (ARIMA models to make real-time predictions on the number of beds occupied in Tan Tock Seng Hospital, during the recent SARS outbreak. Methods This is a retrospective study design. Hospital admission and occupancy data for isolation beds was collected from Tan Tock Seng hospital for the period 14th March 2003 to 31st May 2003. The main outcome measure was daily number of isolation beds occupied by SARS patients. Among the covariates considered were daily number of people screened, daily number of people admitted (including observation, suspect and probable cases and days from the most recent significant event discovery. We utilized the following strategy for the analysis. Firstly, we split the outbreak data into two. Data from 14th March to 21st April 2003 was used for model development. We used structural ARIMA models in an attempt to model the number of beds occupied. Estimation is via the maximum likelihood method using the Kalman filter. For the ARIMA model parameters, we considered the simplest parsimonious lowest order model. Results We found that the ARIMA (1,0,3 model was able to describe and predict the number of beds occupied during the SARS outbreak well. The mean absolute percentage error (MAPE for the training set and validation set were 5.7% and 8.6% respectively, which we found was reasonable for use in the hospital setting. Furthermore, the model also provided three-day forecasts of the number of beds required. Total number of admissions and probable cases admitted on the previous day were also found to be independent prognostic factors of bed occupancy. Conclusion ARIMA models provide useful tools for administrators and clinicians in planning for real-time bed capacity during an outbreak of an infectious disease such as SARS. The model could well be used in planning for bed-capacity during outbreaks of other infectious

  5. Surgical Decompression for Space-Occupying Cerebral Infarction: Outcomes at 3 Years in the Randomized HAMLET Trial

    NARCIS (Netherlands)

    Geurts, Marjolein; van der Worp, H. Bart; Kappelle, L. Jaap; Amelink, C. Johan; Algra, Ale; Hofmeijer, Jeannette

    2013-01-01

    Background and Purpose—We assessed whether the effects of surgical decompression for space-occupying hemispheric infarction, observed at 1 year, are sustained at 3 years. Methods—Patients with space-occupying hemispheric infarction, who were enrolled in the Hemicraniectomy After Middle cerebral

  6. Assessment of eight HPV vaccination programs implemented in lowest income countries.

    Science.gov (United States)

    Ladner, Joël; Besson, Marie-Hélène; Hampshire, Rachel; Tapert, Lisa; Chirenje, Mike; Saba, Joseph

    2012-05-23

    Cervix cancer, preventable, continues to be the third most common cancer in women worldwide, especially in lowest income countries. Prophylactic HPV vaccination should help to reduce the morbidity and mortality associated with cervical cancer. The purpose of the study was to describe the results of and key concerns in eight HPV vaccination programs conducted in seven lowest income countries through the Gardasil Access Program (GAP). The GAP provides free HPV vaccine to organizations and institutions in lowest income countries. The HPV vaccination programs were entirely developed, implemented and managed by local institutions. Institutions submitted application forms with institution characteristics, target population, communication delivery strategies. After completion of the vaccination campaign (3 doses), institutions provided a final project report with data on doses administered and vaccination models. Two indicators were calculated, the program vaccination coverage and adherence. Qualitative data were also collected in the following areas: government and community involvement; communication, and sensitization; training and logistics resources, and challenges. A total of eight programs were implemented in seven countries. The eight programs initially targeted a total of 87,580 girls, of which 76,983 received the full 3-dose vaccine course, with mean program vaccination coverage of 87.8%; the mean adherence between the first and third doses of vaccine was 90.9%. Three programs used school-based delivery models, 2 used health facility-based models, and 3 used mixed models that included schools and health facilities. Models that included school-based vaccination were most effective at reaching girls aged 9-13 years. Mixed models comprising school and health facility-based vaccination had better overall performance compared with models using just one of the methods. Increased rates of program coverage and adherence were positively correlated with the number of

  7. Assessment of eight HPV vaccination programs implemented in lowest income countries

    Directory of Open Access Journals (Sweden)

    Ladner Joël

    2012-05-01

    Full Text Available Abstract Background Cervix cancer, preventable, continues to be the third most common cancer in women worldwide, especially in lowest income countries. Prophylactic HPV vaccination should help to reduce the morbidity and mortality associated with cervical cancer. The purpose of the study was to describe the results of and key concerns in eight HPV vaccination programs conducted in seven lowest income countries through the Gardasil Access Program (GAP. Methods The GAP provides free HPV vaccine to organizations and institutions in lowest income countries. The HPV vaccination programs were entirely developed, implemented and managed by local institutions. Institutions submitted application forms with institution characteristics, target population, communication delivery strategies. After completion of the vaccination campaign (3 doses, institutions provided a final project report with data on doses administered and vaccination models. Two indicators were calculated, the program vaccination coverage and adherence. Qualitative data were also collected in the following areas: government and community involvement; communication, and sensitization; training and logistics resources, and challenges. Results A total of eight programs were implemented in seven countries. The eight programs initially targeted a total of 87,580 girls, of which 76,983 received the full 3-dose vaccine course, with mean program vaccination coverage of 87.8%; the mean adherence between the first and third doses of vaccine was 90.9%. Three programs used school-based delivery models, 2 used health facility-based models, and 3 used mixed models that included schools and health facilities. Models that included school-based vaccination were most effective at reaching girls aged 9-13 years. Mixed models comprising school and health facility-based vaccination had better overall performance compared with models using just one of the methods. Increased rates of program coverage and

  8. Coming of age under Hitler and Stalin: the everyday life of adolescent girls in occupied Latvia.

    Science.gov (United States)

    McDowell, Linda

    2010-01-01

    This article explores the possibility of the continuation of everyday life in occupied Europe through a case study of the lives of twenty-five adolescent girls and young women living in Latvia between 1939 and 1944. Late adolescence is the period in which young women are struggling to establish some degree of independence, especially through leaving the parental home and entering the labour market. These transitions are the conventional markers of adulthood in modern societies. The article explores how occupation by the Soviet Union and the Third Reich affected daily life and the speed and nature of the transition to adulthood.

  9. An exploratory study of the ways in which mothers keep their infants occupied

    Directory of Open Access Journals (Sweden)

    A. Botha

    1992-09-01

    Full Text Available The mother child relationship can help or hinder the social, emotional and intellectual development of the infant. Research has shown that the interaction between mother and child can affect the child’s cognitive development. Research has shown that mothers from the lower socio-economic groups do not stimulate their babies optimally and that this may affect the children negatively. In this study 86 underprivileged mothers from two different cultural backgrounds were asked to describe the ways in which they kept their infants occupied during the first year of their infants’ lives. The differences between the two groups are discussed and recommendations are made.

  10. Direct observation of the lowest indirect exciton state in the bulk of hexagonal boron nitride

    Science.gov (United States)

    Schuster, R.; Habenicht, C.; Ahmad, M.; Knupfer, M.; Büchner, B.

    2018-01-01

    We combine electron energy-loss spectroscopy and first-principles calculations based on density-functional theory (DFT) to identify the lowest indirect exciton state in the in-plane charge response of hexagonal boron nitride (h-BN) single crystals. This remarkably sharp mode forms a narrow pocket with a dispersion bandwidth of ˜100 meV and, as we argue based on a comparison to our DFT calculations, is predominantly polarized along the Γ K direction of the hexagonal Brillouin zone. Our data support the recent report by Cassabois et al. [Nat. Photonics 10, 262 (2016), 10.1038/nphoton.2015.277] who indirectly inferred the existence of this mode from the photoluminescence signal, thereby establishing h-BN as an indirect semiconductor.

  11. The advantageous way of getting the lowest uncertainty values of elemental concentration by INAA

    International Nuclear Information System (INIS)

    Cincu, Em.; Manea, I.; Manu, V.; Barbos, D.

    2007-01-01

    Analysts in a NAA accredited laboratory bear full responsibility for the report on the material they investigated. The document has to contain the most accurate values that can be, as confidence to further use of the material on the market. To this end, analysts are expected to use the standardization method providing the lowest element concentration uncertainty and carefully quantify every factor that may contribute to the validity of the results. The question is which method is the most advantageous one from this perspective and in what conditions. This paper presents a comparison between results of the elemental analysis of a CRM sample by INAA, as obtained through two standardization methods and three calculations variants applied to the same experimental data. The results were discussed in terms of uncertainty and of the E n statistical criterion recommended for inter-comparison exercises. The influence of the nuclear reaction and decay data was studied in several cases. (author)

  12. Change in Body Mass Index Associated With Lowest Mortality in Denmark, 1976-2013.

    Science.gov (United States)

    Afzal, Shoaib; Tybjærg-Hansen, Anne; Jensen, Gorm B; Nordestgaard, Børge G

    2016-05-10

    Research has shown a U-shaped pattern in the association of body mass index (BMI) with mortality. Although average BMI has increased over time in most countries, the prevalence of cardiovascular risk factors may also be decreasing among obese individuals over time. Thus, the BMI associated with lowest all-cause mortality may have changed. To determine whether the BMI value that is associated with the lowest all-cause mortality has increased in the general population over a period of 3 decades. Three cohorts from the same general population enrolled at different times: the Copenhagen City Heart Study in 1976-1978 (n = 13,704) and 1991-1994 (n = 9482) and the Copenhagen General Population Study in 2003-2013 (n = 97,362). All participants were followed up from inclusion in the studies to November 2014, emigration, or death, whichever came first. For observational studies, BMI was modeled using splines and in categories defined by the World Health Organization. Body mass index was calculated as weight in kilograms divided by height in meters squared. Main outcome was all-cause mortality and secondary outcomes were cause-specific mortality. The number of deaths during follow-up was 10,624 in the 1976-1978 cohort (78% cumulative mortality; mortality rate [MR], 30/1000 person-years [95%CI, 20-46]), 5025 in the 1991-1994 cohort (53%; MR, 16/1000 person-years [95%CI, 9-30]), and 5580 in the 2003-2013 cohort (6%;MR, 4/1000 person-years [95%CI, 1-10]). Except for cancer mortality, the association of BMI with all-cause, cardiovascular, and other mortality was curvilinear (U-shaped). The BMI associated with the lowest all-cause mortality increased by 3.3 from the 1976-1978 cohort compared with the 2003-2013 cohort. [table: see text] The multivariable-adjusted hazard ratios for all-cause mortality for BMI of 30 or more vs BMI of 18.5 to 24.9 were 1.31 (95%CI, 1.23-1.39;MR, 46/1000 person-years [95%CI, 32-66] vs 28/1000 person-years [95%CI, 18-45]) in the 1976

  13. Lowest-order average effect of turbulence on atmospheric profiles derived from radio occultation

    International Nuclear Information System (INIS)

    Eshleman, V.R.; Haugstad, B.S.

    1977-01-01

    Turbulence in planetary atmospheres and ionospheres causes changes in angles of refraction of radio waves used in occultation experiments. Atmospheric temperature and pressure profiles, and ionospheric electron concentration profiles, derived from radio occultation measurements of Doppler frequency contain errors due to such angular offsets. The lowest-order average errors are derived from a geometrical-optics treatment of the radio-wave phase advance caused by the addition of uniform turbulence to an initially homogeneous medium. It is concluded that the average profile errors are small and that precise Doppler frequency measurements at two or more wavelengths could be used to help determine characteristics of the turbulence, as well as accuracy limits and possible correction terms for the profiles. However, a more detailed study of both frequency and intensity characteristics in radio and optical occultation measurements of turbulent planetary atmospheres and ionospheres is required to realize the full potential of such measurements

  14. Preparations for an optical access to the lowest nuclear excitation in {sup 229}Th

    Energy Technology Data Exchange (ETDEWEB)

    Wense, Lars v.d.; Seiferle, Benedict; Thirolf, Peter [Ludwig-Maximilians-Universitaet Muenchen (Germany); Laatiaoui, Mustapha [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH (Germany)

    2014-07-01

    The isomeric lowest excited nuclear level of {sup 229}Th has been indirectly measured to be 7.6±0.5 eV (163±11 nm). In order to improve the accuracy as prerequisite of an all-optical control, {sup 229m}Th is populated via a 2% decay branch in the α decay of {sup 233}U. The Thorium ions are extracted and cooled with the help of a buffer gas stopping cell and an RFQ-cooler. In order to suppress accompanying α decay chain products other than {sup 229}Th, a quadrupole mass spectrometer (QMS) is used, performance and extraction efficiency measurements were performed. Following the QMS, the Thorium isomers will be collected on a 50 μm micro electrode. The decay of these isomers can then be detected using deep UV optics, presently in the phase of preparation and adjustment. Newest results are presented.

  15. Rotational structure of the five lowest frequency fundamental vibrational states of dimethylsulfoxide

    Science.gov (United States)

    Cuisset, Arnaud; Drumel, Marie-Aline Martin; Hindle, Francis; Mouret, Gaël; Sadovskií, Dmitrií A.

    2013-10-01

    We report on the successful extended analysis of the high-frequency (200-700 GHz) part of the gas phase (sub)mm-wave spectra of dimethylsulfoxide (DMSO). The spectrum was recorded at 100 kHz resolution using a solid state subTHz spectrometer. The five lowest energy fundamental vibrational states of DMSO with frequencies below 400 cm-1 were observed as sidebands along with the main 0←0 band. Neglecting the internal rotation of methyls, our rotational Hamiltonian reproduced the spectrum to the subMHz accuracy. We have found that the asymmetric bending state ν23 is the only low frequency fundamental vibrational state with the "anomalous" rotational structure uncovered in Cuisset et al. [1]. dmsomw 2013-09-04 15:03

  16. Projection-operator calculations of the lowest e--He resonance

    International Nuclear Information System (INIS)

    Berk, A.; Bhatia, A.K.; Junker, B.R.; Temkin, A.

    1986-01-01

    Results for the lowest (Schulz) autodetaching state of He - [1s(2s) 2 ] are reported. The calculation utilizes the full projection-operator formalism as explicitly developed by Temkin and Bhatia [Phys. Rev. A 31, 1259 (1985)]. Eigenvalues, scrE = , are calculated using projection operators Q depending on increasingly elaborate target wave functions going up to a 10-term Hylleraas-form, and a configuration-interaction total wave function Phi of 40 configurations. Results are well converged, but our best value is --0.13 eV above the experimental position at 19.37 eV. We conclude that the shift (Δ) in the Feshbach formalism gives a large contribution (relative to the width) to the position E/sub r/ ( = scrE+Δ). An appendix is devoted to the evaluation of the most complicated type of three-center integral involved in the calculation

  17. THE LOWEST-MASS MEMBER OF THE β PICTORIS MOVING GROUP

    International Nuclear Information System (INIS)

    Rice, Emily L.; Faherty, Jacqueline K.; Cruz, Kelle L.

    2010-01-01

    We present spectral and kinematic evidence that 2MASS J06085283-2753583 (M8.5γ) is a member of the β Pictoris Moving Group (BPMG, age ∼12 Myr), making it the latest-type known member of this young, nearby association. We confirm low-gravity spectral morphology at both medium and high resolutions in the near-infrared. We present new radial velocity and proper motion measurements, and use these to calculate galactic location and space motion consistent with other high-probability members of the BPMG. The predicted mass range consistent with the object's effective temperature, surface gravity, spectral type, and age is 15-35 M Jup , placing 2MASS 0608-27 well within the brown dwarf mass regime. 2MASS J06085283-2753583 is thus confidently added to the short list of very low mass, intermediate age benchmark objects that inform ongoing searches for the lowest-mass members of nearby young associations.

  18. Determination of the lowest critical power levels of the Dalat Nuclear Research Reactor

    Energy Technology Data Exchange (ETDEWEB)

    Huy, Ngo Quang [Centre for Nuclear Technique Application, Ho Chi Minh City (Viet Nam); Thong, Ha Van; Long, Vu Hai; Binh, Do Quang; Nghiem, Huynh Ton; Tuan, Nguyen Minh; Vien, Luong Ba; Vinh, Le Vinh [Nuclear Research Inst., Da Lat (Viet Nam)

    1994-10-01

    This paper presents the experimental methods for determining critical states of the Dalat Nuclear Research Reactor containing an extraneous neutron source induced by gamma ray reactions on beryllium in the reactor. The lowest critical power levels are measured at various moments after the reactor is shut down following 100 hours of its continuous operation. Th power levels vary from (0.5-1.2) x 10{sup -4} of P{sub n}, i.e. (25-60)W to (1.1-1.6) x 10{sup -5} of P{sub n}, i.e. (5.5-8)W at corresponding times of 4 days to 13 days after the reactor is shut down. However the critical power must be chosen greater than 500 W to sustain the steady criticality of the reactor for a long time. (author). 3 refs. 4 figs. 1 tab.

  19. All Electron ab initio Investigations of the Three Lowest Lying Electronic States of the RuC Molecule

    DEFF Research Database (Denmark)

    Shim, Irene; Gingerich, K. A.

    2000-01-01

    The three lowest-lying electronic states of RuC, (1)Sigma(+), (3)Delta, and (1)Delta, have been investigated by performing all-electron ab initio multi-configuration self-consistent-field (CASSCF) and multi-reference configuration interaction (MRCI) calculations including relativistic corrections....... The electronic ground state is derived as (1)Sigma(+) with the spectroscopic constants r(e) = 1.616 Angstrom and omega(e) = 1085 cm(-1). The lowest-lying excited state, (3)Delta, has r(e) = 1.632 Angstrom, omega(e) = 1063 cm(-1), and T-e = 912 cm(-1). These results are consistent with recent spectroscopic values....... The chemical bonds in all three lowest-lying states are triple bonds composed of one sigma and two pi bonds. (C) 2000 Elsevier Science B.V. All rights reserved....

  20. Sleep Duration Associated with the Lowest Risk of Depression/Anxiety in Adolescents.

    Science.gov (United States)

    Ojio, Yasutaka; Nishida, Atsushi; Shimodera, Shinji; Togo, Fumiharu; Sasaki, Tsukasa

    2016-08-01

    To investigate sleep duration associated with the least depression/anxiety in adolescence. Grades 7-12 Japanese students (n = 18,250, aged 12-18 y) from public junior high/high schools were studied in a cross-sectional design. Due to missing/implausible data, 15,637 out of the 18,250 students were statistically analyzed. Relationship between sleep duration on school nights and depression/anxiety, measured using self-report questionnaires, including the General Health Questionnaire-12 (GHQ-12), were studied by sex and grade, controlling for bedtime regularity. When sleep duration was classified by 1-h intervals, rate of adolescents with a GHQ-12 score ≥ 4 was the lowest in males and females who slept 8.5-9.5 h and 7.5-8.5 h, respectively, (designated "references") in both grades 7-9 and 10-12. The rate was significantly higher than the references in both males and females who slept Sleep duration for the minimum GHQ-12 score was estimated to be 8.8 and 8.5 h in males, and 8.0 and 7.5 h in females, in grades 7-9 and 10-12, respectively, using the General Additive Model. Sleep duration of ≥ 8.5 h on school nights may be associated with the lowest risk of depression/anxiety on average in male adolescents. Although the duration was estimated to be shorter in females (≥ 7.5 h) than males, this should be interpreted carefully. Most adolescents may currently be sleeping less than the optimal duration. A commentary on this article appears in this issue on page 1491. © 2016 Associated Professional Sleep Societies, LLC.

  1. Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review.

    Science.gov (United States)

    Mamy, Laure; Patureau, Dominique; Barriuso, Enrique; Bedos, Carole; Bessac, Fabienne; Louchart, Xavier; Martin-Laurent, Fabrice; Miege, Cecile; Benoit, Pierre

    2015-06-18

    A comprehensive review of quantitative structure-activity relationships (QSAR) allowing the prediction of the fate of organic compounds in the environment from their molecular properties was done. The considered processes were water dissolution, dissociation, volatilization, retention on soils and sediments (mainly adsorption and desorption), degradation (biotic and abiotic), and absorption by plants. A total of 790 equations involving 686 structural molecular descriptors are reported to estimate 90 environmental parameters related to these processes. A significant number of equations was found for dissociation process (pK a ), water dissolution or hydrophobic behavior (especially through the K OW parameter), adsorption to soils and biodegradation. A lack of QSAR was observed to estimate desorption or potential of transfer to water. Among the 686 molecular descriptors, five were found to be dominant in the 790 collected equations and the most generic ones: four quantum-chemical descriptors, the energy of the highest occupied molecular orbital (E HOMO ) and the energy of the lowest unoccupied molecular orbital (E LUMO ), polarizability (α) and dipole moment (μ), and one constitutional descriptor, the molecular weight. Keeping in mind that the combination of descriptors belonging to different categories (constitutional, topological, quantum-chemical) led to improve QSAR performances, these descriptors should be considered for the development of new QSAR, for further predictions of environmental parameters. This review also allows finding of the relevant QSAR equations to predict the fate of a wide diversity of compounds in the environment.

  2. First-principles molecular dynamics study of Al/Alq3 interfaces

    Directory of Open Access Journals (Sweden)

    Kousuke Takeuchi et al

    2007-01-01

    Full Text Available We have carried out first-principles molecular dynamics simulations of Al deposition on tris (8-hydroxyquinoline aluminum (Alq3 layers to investigate atomic geometries and electronic properties of Al/Alq3 interfaces. Al atoms were ejected to Alq3 one by one with the kinetic energy of 37.4 kJ/mol, which approximately corresponds to the average kinetic energy of Al at the boiling temperature of metal Al. The first Al atom interacts with two of the three O atoms of meridional Alq3. Following Al atoms interact with Alq3 rather weakly and they tend to aggregate each other to form Al clusters. During the deposition process, Alq3 was not broken and its molecular structure remained essentially intact. At the interface, weak bonds between deposited Al atoms and N and C atoms were formed. The projected density of states (PDOS onto the Alq3 molecular orbitals shows gap states in between the highest occupied molecular orbitals (HOMOs and the lowest unoccupied molecular orbitals (LUMOs, which were experimentally observed by ultraviolet photoelectron spectroscopy (UPS and metastable atom electron spectroscopy (MAES. Our results show that even though the Alq3 molecular structure is retained, weak N–Al and C–Al bonds induce gap states.

  3. Consumer Airfare Report: Table 5 - Detailed Fare Information For Highest and Lowest Fare Markets Under 750 Miles

    Data.gov (United States)

    Department of Transportation — Provides detailed fare information for highest and lowest fare markets under 750 miles. For a more complete explanation, please read the introductory information at...

  4. Erasing the Material Base of Occupy Wall Street: When Soft Means Fail

    Directory of Open Access Journals (Sweden)

    Christopher Leary

    2015-12-01

    Full Text Available When Occupy Wall Street proved able to reach mass circulation in 2011, it registered as a threat to the status quo in the United States, where corporate entities with close relation to government normally control the flow of discourse. The Occupy encampments, therefore, were intolerable, not merely an annoyance that could be ignored or ridiculed. Once Occupy’s anti-corporate rhetoric had spread widely, the mainstream media took steps to derail the mass appeal of Occupy’s oppositional discourse through accusations of incoherence and indecency. However, such “soft” means of organizing consent from the public were very weak in 2011 because of the 2008 economic collapse which had been provoked by Wall Street. With instruments of soft persuasion weak, the dominant group turned to instruments of hard persuasion — arrests, harassments, beatings, random grabs, and finally the orchestrated assault carried out on November 15th, an operation that saw the media censored and sequestered, at night, in the dark, with no filmed images, and all subway stations and street access blocked.

  5. Attitudes toward the health of men that regularly occupy in a trainer hall.

    Directory of Open Access Journals (Sweden)

    Adamchhuk Ja.

    2012-02-01

    Full Text Available It is accepted to consider that by motivation for people that practice in a trainer hall is an improvement of health and original appearance. The aim of this research was to determine whether there is training by part of forming of positive attitude toward the health of men-sportsmen-amateurs that occupy in a trainer hall. In research took part 100 men that engage in the power training in one of three trainer halls of Warsaw. Investigational divided by two groups: 50 persons that occupy in a trainer hall more than one year, but no more than 3 years (group A and 50 persons that practice more than 3 (group B. It is well-proven that training positively influences on the emotional state of men. It was discovered at the same time, that than greater experience of sportsman-amateur, the considerably more often he used additions (including by a stimulant. There was no medical control in both groups. Positive influence of the power training shows that they can be the important element of prophylaxis and physiotherapy.

  6. Role of dynamic CT perfusion study in evaluating various intracranial space-occupying lesions

    International Nuclear Information System (INIS)

    Kamble, Ravindra B; Jayakumar, Peruvumba N; Shivashankar, Ravishankar

    2015-01-01

    Differentiating intracranial mass lesions on CT scan is challenging. The purpose of our study was to determine the perfusion parameters in various intracranial space-occupying lesions (ICSOL), differentiate benign and malignant lesions, and differentiate between grades of gliomas. We performed CT perfusion (CTP) in 64 patients, with age ranging from 17 to 68 years, having space-occupying lesions in brain and calculated relative cerebral blood flow (rCBF) and relative cerebral blood volume (rCBV). We found significantly lower perfusion in low-grade gliomas as compared to high-grade tumors, lymphoma, and metastases. Similarly in infective lesions, TWT and abscesses showed significantly lower perfusion compared to TOT. In ring enhancing lesions, capsule of TWT showed significantly lower perfusion as compared to abscesses, TOT, and metastases. Thus, in conclusion, infective lesions can be differentiated from tumors like lymphomas, high-grade gliomas, or metastases based on perfusion parameters. The cut off value of rCBV 1.64 can be used to differentiate between low grade and high grade gliomas. However, depending only on perfusion parameters, differentiation between the tumors like lymphomas, high-grade gliomas, and metastases may not be possible

  7. Clinical study on temporal lobe epilepsy in childhood caused by temporal lobe space occupying lesions

    International Nuclear Information System (INIS)

    Matsuura, Mariko; Oguni, Hirokazu; Funatsuka, Makoto; Osawa, Makiko; Yamane, Fumitaka; Hori, Tomokatsu; Shimizu, Hiroyuki

    2008-01-01

    We studied the clinicoelectrical and neuroimaging features of 11 patients with symptomatic temporal lobe epilepsy (TLE) caused by temporal lobe space occupying lesions (SOLs), and compared its characteristics with those of 19 mesial TLE (MTLE) patients. Brain MRI demonstrated SOLs in the mesiotemporal lobe in 9, and laterotemporal lobe in the remaining 2 patients. Ten of the 11 patients successfully underwent surgery, which revealed tumors in 7 and focal cortical dysplasia in 3 patients. Comparisons of the clinical features between those with space occupying TLE (SOTLE) and MTLE showed that both conditions shared the same clinical seizure manifestations such as gastric uprising sensation or ictal fear and a favorable response to surgery. However, the patients with SOTLE had fewer febrile convulsion, and more frequent seizure recurrences as well as TLE EEG discharges and associations of the monophasic clinical course than those with MTLE. In addition, the MRI findings were characterized by unilateral hippocampal atrophy in MTLE and expanding or SOLs in the SOTLE group. Children with complex partial seizures of suspected temporal lobe origin should undergo extensive neuroimaging evaluation. (author)

  8. Role of dynamic CT perfusion study in evaluating various intracranial space-occupying lesions

    Directory of Open Access Journals (Sweden)

    Ravindra B Kamble

    2015-01-01

    Full Text Available Aims: Differentiating intracranial mass lesions on CT scan is challenging. The purpose of our study was to determine the perfusion parameters in various intracranial space-occupying lesions (ICSOL, differentiate benign and malignant lesions, and differentiate between grades of gliomas. Materials and Methods: We performed CT perfusion (CTP in 64 patients, with age ranging from 17 to 68 years, having space-occupying lesions in brain and calculated relative cerebral blood flow (rCBF and relative cerebral blood volume (rCBV. Results: We found significantly lower perfusion in low-grade gliomas as compared to high-grade tumors, lymphoma, and metastases. Similarly in infective lesions, TWT and abscesses showed significantly lower perfusion compared to TOT. In ring enhancing lesions, capsule of TWT showed significantly lower perfusion as compared to abscesses, TOT, and metastases. Conclusion: Thus, in conclusion, infective lesions can be differentiated from tumors like lymphomas, high-grade gliomas, or metastases based on perfusion parameters. The cut off value of rCBV 1.64 can be used to differentiate between low grade and high grade gliomas. However, depending only on perfusion parameters, differentiation between the tumors like lymphomas, high-grade gliomas, and metastases may not be possible.

  9. Co-occurring Synechococcus ecotypes occupy four major oceanic regimes defined by temperature, macronutrients and iron.

    Science.gov (United States)

    Sohm, Jill A; Ahlgren, Nathan A; Thomson, Zachary J; Williams, Cheryl; Moffett, James W; Saito, Mak A; Webb, Eric A; Rocap, Gabrielle

    2016-02-01

    Marine picocyanobacteria, comprised of the genera Synechococcus and Prochlorococcus, are the most abundant and widespread primary producers in the ocean. More than 20 genetically distinct clades of marine Synechococcus have been identified, but their physiology and biogeography are not as thoroughly characterized as those of Prochlorococcus. Using clade-specific qPCR primers, we measured the abundance of 10 Synechococcus clades at 92 locations in surface waters of the Atlantic and Pacific Oceans. We found that Synechococcus partition the ocean into four distinct regimes distinguished by temperature, macronutrients and iron availability. Clades I and IV were prevalent in colder, mesotrophic waters; clades II, III and X dominated in the warm, oligotrophic open ocean; clades CRD1 and CRD2 were restricted to sites with low iron availability; and clades XV and XVI were only found in transitional waters at the edges of the other biomes. Overall, clade II was the most ubiquitous clade investigated and was the dominant clade in the largest biome, the oligotrophic open ocean. Co-occurring clades that occupy the same regime belong to distinct evolutionary lineages within Synechococcus, indicating that multiple ecotypes have evolved independently to occupy similar niches and represent examples of parallel evolution. We speculate that parallel evolution of ecotypes may be a common feature of diverse marine microbial communities that contributes to functional redundancy and the potential for resiliency.

  10. Surface shift of the occupied and unoccupied 4f levels of the rare-earth metals

    Science.gov (United States)

    Aldén, M.; Johansson, B.; Skriver, H. L.

    1995-02-01

    The surface energy shifts of the occupied and unoccupied 4f levels for the lanthanide metals have been calculated from first principles by means of a Green's-function technique within the tight-binding linear muffin-tin orbitals method. We use the concept of complete screening to identify the occupied and unoccupied 4f energy level shifts as the surface segregation energy of a 4fn-1 and 4fn+1 impurity atom, respectively, in a 4fn host metal. The calculations include both initial- and final-state effects and give values that are considerably lower than those measured on polycrystalline samples as well as those found in previous initial-state model calculations. The present theory agrees well with very recent high-resolution, single-crystal film measurements for Gd, Tb, Dy, Ho, Er, Tm, and Lu. We furthermore utilize the unique possibility offered by the lanthanide metals to clarify the roles played by the initial and the different final states of the core-excitation process, permitted by the fact that the so-called initial-state effect is identical upon 4f removal and 4f addition. Surface energy and work function calculations are also reported.

  11. FCJ-197 Entanglements with Media and Technologies in the Occupy Movement

    Directory of Open Access Journals (Sweden)

    Megan Boler

    2015-06-01

    Full Text Available This essay explores the paradox of activists using corporate-owned platforms—the ‘master’s tools’ (Lorde, 1984—in the context of the Occupy Wall Street movement. Grounded in findings from interviews with 30 women activists from eight North American Occupy sites, this essay reveals the frictions that result from the entangled paradox between philosophies embedded within technologies and activists’ philosophies. We document entanglements between corporate platforms and radical democratic ideals, and subsequent frictions between activists’ ideals and more pragmatic, DIY practices. We also investigate frictions between aspirations of openness, and the realities of surveillance and infiltration by the police state. We examine entanglements through the theoretical lenses of ‘connective labor’ (Boler et al, 2014, ‘veillance’ (Mann, 2004, and the ‘master’s tools’ (Lorde, 1984, and lay the groundwork for ‘queering the binary of individuals and groups’ (Barad, 2012 and recognising the non-linear, dynamic relations of social movements.

  12. Synchrotron far-infrared spectroscopy of the two lowest fundamental modes of 1,1-difluoroethane

    Science.gov (United States)

    Wong, Andy; Thompson, Christopher D.; Appadoo, Dominique R. T.; Plathe, Ruth; Roy, Pascale; Manceron, Laurent; Barros, Joanna; McNaughton, Don

    2013-08-01

    The far-infrared (FIR) spectrum (50-600 cm-1) of 1,1-difluoroethane was recorded using the high-resolution infrared AILES beamline at the Soleil synchrotron. A ro-vibrational assignment was performed on the lowest wavenumber, low intensity 181 0 and 171 0 modes, yielding band centres of 224.241903 (10) cm-1 and 384.252538 (13) cm-1, respectively. A total of 965 and 2031 FIR transitions were assigned to the 181 0 and 171 0 fundamentals, respectively. Previously measured pure rotational transitions from the upper states were included into the respective fits to yield improved rotational and centrifugal distortion constants. The 182 1 hot band was observed within the fundamental band, with 369 FIR transitions assigned and co-fitted with the fundamental to give a band centre of 431.956502 (39) cm-1 for ν 18 = 2. The 182 0 overtone was observed with 586 transitions assigned and fitted to give a band centre of 431.952763 (23) cm-1 for ν 18 = 2. The difference in energy is attributed to a torsional splitting of 0.003740 (45) cm-1 in the ν 18 = 2 state. Two hot bands originating from the ν 18 = 1 and ν 17 = 1 states were observed within the 171 0 fundamental.

  13. Operator product expansion of the lowest weight CPOs in N=4 SYM4 at strong coupling

    International Nuclear Information System (INIS)

    Arutyunov, Gleb; Frolov, Sergey; Petkou, Anastasios C.

    2000-01-01

    We present a detailed analysis of the 4-point functions of the lowest weight chiral primary operators O I ∼tr(phi (i phi j) ) in N=4 SYM 4 at strong coupling and show that their structure is compatible with the predictions of AdS/CFT correspondence. In particular, all power-singular terms in the 4-point functions exactly coincide with the contributions coming from the conformal blocks of the CPOs, the R -symmetry current and the stress tensor. Operators dual to string modes decouple at strong coupling. We compute the anomalous dimensions and the leading 1/N 2 corrections to the normalization constants of the 2- and 3-point functions of scalar and vector double-trace operators with approximate dimensions 4 and 5, respectively. We also find that the conformal dimensions of certain towers of double-trace operators in the 105 , 84 and 175 irreps are non-renormalized. We show that, despite the absence of a non-renormalization theorem for the double-trace operator in the 20 irrep, its anomalous dimension vanishes. As by-products of our investigation, we derive explicit expressions for the conformal block of the stress tensor, and for the conformal partial wave amplitudes of a conserved current and of a stress tensor in d dimensions

  14. Preparations for an optical access to the lowest nuclear excitation in {sup 229}Th

    Energy Technology Data Exchange (ETDEWEB)

    Wense, Lars v.d.; Seiferle, Benedict; Thirolf, Peter G. [Ludwig-Maximilians-Universitaet Muenchen (Germany); Laatiaoui, Mustapha [GSI Helmholtzzentrum fuer Schwerionenforschung, Darmstadt (Germany)

    2015-07-01

    The isomeric lowest excited nuclear level of {sup 229}Th has been indirectly measured to be 7.6±0.5 eV (163±11 nm). This low transition energy, compared to energies typically involved in nuclear processes, would allow for the application of laser-spectroscopic methods. Also considering the isomeric lifetime of the excited state (estimated to be 10{sup 3} to 10{sup 4} s), which leads to an extremely sharp linewidth of Δω/ω ∝ 10{sup -20}, the isomer becomes a strong candidate for a nuclear-based frequency standard. In order to directly detect the isomeric ground-state decay and improve the accuracy of its energy as a prerequisite for an all-optical control, {sup 229m}Th is populated via a 2% decay branch in the α decay of {sup 233}U. The Thorium ions are extracted and cooled with the help of a buffer-gas stopping cell and an RFQ-cooler. In order to suppress accompanying α decay chain products other than {sup 229}Th, a quadrupole mass spectrometer (QMS) is used. Following the QMS, the Thorium isomeric decay is expected to be detectable. Internal conversion as well as photonic decay is probed via different detection techniques. Latest results are presented.

  15. Behavioral heterogeneity affects individual performances in experimental and computational lowest unique integer games

    Science.gov (United States)

    Yamada, Takashi

    2017-12-01

    This study computationally examines (1) how the behaviors of subjects are represented, (2) whether the classification of subjects is related to the scale of the game, and (3) what kind of behavioral models are successful in small-sized lowest unique integer games (LUIGs). In a LUIG, N (>= 3) players submit a positive integer up to M(> 1) and the player choosing the smallest number not chosen by anyone else wins. For this purpose, the author considers four LUIGs with N = {3, 4} and M = {3, 4} and uses the behavioral data obtained in the laboratory experiment by Yamada and Hanaki (Physica A 463, pp. 88–102, 2016). For computational experiments, the author calibrates the parameters of typical learning models for each subject and then pursues round robin competitions. The main findings are in the following: First, the subjects who played not differently from the mixed-strategy Nash equilibrium (MSE) prediction tended to made use of not only their choices but also the game outcomes. Meanwhile those who deviated from the MSE prediction took care of only their choices as the complexity of the game increased. Second, the heterogeneity of player strategies depends on both the number of players (N) and the upper limit (M). Third, when groups consist of different agents like in the earlier laboratory experiment, sticking behavior is quite effective to win.

  16. Perturbative Power Counting, Lowest-Index Operators and Their Renormalization in Standard Model Effective Field Theory

    Science.gov (United States)

    Liao, Yi; Ma, Xiao-Dong

    2018-03-01

    We study two aspects of higher dimensional operators in standard model effective field theory. We first introduce a perturbative power counting rule for the entries in the anomalous dimension matrix of operators with equal mass dimension. The power counting is determined by the number of loops and the difference of the indices of the two operators involved, which in turn is defined by assuming that all terms in the standard model Lagrangian have an equal perturbative power. Then we show that the operators with the lowest index are unique at each mass dimension d, i.e., (H † H) d/2 for even d ≥ 4, and (LT∈ H)C(LT∈ H) T (H † H)(d-5)/2 for odd d ≥ 5. Here H, L are the Higgs and lepton doublet, and ∈, C the antisymmetric matrix of rank two and the charge conjugation matrix, respectively. The renormalization group running of these operators can be studied separately from other operators of equal mass dimension at the leading order in power counting. We compute their anomalous dimensions at one loop for general d and find that they are enhanced quadratically in d due to combinatorics. We also make connections with classification of operators in terms of their holomorphic and anti-holomorphic weights. Supported by the National Natural Science Foundation of China under Grant Nos. 11025525, 11575089, and by the CAS Center for Excellence in Particle Physics (CCEPP)

  17. Solar Cycle 24 UV Radiation: Lowest in more than 6 Decades

    Science.gov (United States)

    Schroder, Klaus-Peter; Mittag, Marco; Schmitt, J. H. M. M.

    2015-01-01

    Using spectra taken by the robotic telescope ``TIGRE'' (see Fig. 1 and the TIGRE-poster presented by Schmitt et al. at this conference) and its mid-resolution (R=20,000) HEROS double-channel echelle spectrograph, we present our measurements of the solar Ca II H&K chromospheric emission. Using moonlight, we applied the calibration and definition of the Mt. Wilson S-index , which allows a direct comparison with historic observations, reaching back to the early 1960's. At the same time, coming from the same EUV emitting plage regions, the Ca II H&K emission is a good proxy for the latter, which is of interest as a forcing factor in climate models. Our measurements probe the weak, asynchronous activity cycle 24 around its 2nd maximum during the past winter. Our S-values suggest that this maximum is the lowest in chromospheric emission since at least 60 years -- following the longest and deepest minimum since a century. Our observations suggest a similarly long-term (on a scale of decades) low of the far-UV radiation, which should be considered by the next generation of climate models. The current, very interesting activity behaviour calls for a concerted effort on long-term solar monitoring.

  18. Behavioral Heterogeneity Affects Individual Performances in Experimental and Computational Lowest Unique Integer Games

    Directory of Open Access Journals (Sweden)

    Takashi Yamada

    2017-12-01

    Full Text Available This study computationally examines (1 how the behaviors of subjects are represented, (2 whether the classification of subjects is related to the scale of the game, and (3 what kind of behavioral models are successful in small-sized lowest unique integer games (LUIGs. In a LUIG, N (≥ 3 players submit a positive integer up to M(> 1 and the player choosing the smallest number not chosen by anyone else wins. For this purpose, the author considers four LUIGs with N = {3, 4} and M = {3, 4} and uses the behavioral data obtained in the laboratory experiment by Yamada and Hanaki [1]. For computational experiments, the author calibrates the parameters of typical learning models for each subject and then pursues round robin competitions. The main findings are in the following: First, the subjects who played not differently from the mixed-strategy Nash equilibrium (MSE prediction tended to made use of not only their choices but also the game outcomes. Meanwhile those who deviated from the MSE prediction took care of only their choices as the complexity of the game increased. Second, the heterogeneity of player strategies depends on both the number of players (N and the upper limit (M. Third, when groups consist of different agents like in the earlier laboratory experiment, sticking behavior is quite effective to win.

  19. NO NEUTRON STAR COMPANION TO THE LOWEST MASS SDSS WHITE DWARF

    International Nuclear Information System (INIS)

    Agueeros, Marcel A.; Camilo, Fernando; Heinke, Craig; Kilic, Mukremin; Anderson, Scott F.; Silvestri, Nicole M.; Freire, Paulo; Kleinman, Scot J.; Liebert, James W.

    2009-01-01

    SDSS J091709.55+463821.8 (hereafter J0917+4638) is the lowest surface gravity white dwarf (WD) currently known, with log g = 5.55 ± 0.05 (M ∼ 0.17 M sun ). Such low-mass white dwarfs (LMWDs) are believed to originate in binaries that evolve into WD/WD or WD/neutron star (NS) systems. An optical search for J0917+4638's companion showed that it must be a compact object with a mass ≥0.28 M sun . Here we report on Green Bank Telescope 820 MHz and XMM-Newton X-ray observations of J0917+4638 intended to uncover a potential NS companion to the LMWD. No convincing pulsar signal is detected in our radio data. Our X-ray observation also failed to detect X-ray emission from J0917+4638's companion, while we would have detected any of the millisecond radio pulsars in 47 Tuc. We conclude that the companion is almost certainly another WD.

  20. From Global Justice to Occupy and Podemos: Mapping Three Stages of Contemporary Activism

    Directory of Open Access Journals (Sweden)

    Peter N. Funke

    2017-05-01

    Full Text Available Surveying the varied contributions to this special issue, this article examines the relationships, points of inspirations and contradictory dynamics that characterize the current epoch of social movement politics and global protest. The authors argue that with the progression of neoliberal capitalism and the explosion of new technologies, a shared logic of social movement politics has emerged. This logic spans from the Zapatistas and the Global Justice Movement to the uprisings in North Africa and the Middle East, the Occupy struggles and the most recent wave characterized by Podemos. While each of these waves of contention has a particular character, together they make up a broader epoch of struggle that thrives on multiplicity, emphasized radical participatory democracy, the innovative use of media and the heterogeneity of political struggle.

  1. Occupy Wall Street? Position-Blindness in the New Leftist Revolution

    Directory of Open Access Journals (Sweden)

    Agnes Gagyi

    2012-03-01

    Full Text Available The following I write as an Eastern European sociologist and activist, departing from the basic question of how local movements in my region might connect with Occupy Wall Street (OWS. By this time, it is evident that OWS has made an indelible mark on present-day discussions on globalisation and world order. Immanuel Wallerstein (2011, for example, has spoken directly of an ongoing transformation in world economy, asking whether the present crisis in the dominant model of capitalism-cum-democracy will be resolved through a shift towards a less democratic and more unequal system, or whether global social movements might help bring about a more equal and democratic social order. Keeping in sight the controversial lessons of the alter-globalism movement in Eastern Europe, I will argue that certain characteristics of the OWS movementthemselves pose an obstacle to the development of a truly global social movement

  2. Estimate of the area occupied by reforestation programs in Rio de Janeiro state

    Directory of Open Access Journals (Sweden)

    Hugo Barbosa Amorim

    2012-03-01

    Full Text Available This study was based on a preliminary survey and inventory of existing reforestation programs in Rio de Janeiro state, through geoprocessing techniques and collection of field data. The reforested area was found to occupy 18,426.96 ha, which amounts to 0.42% of the territory of the state. Much of reforestation programs consists of eucalyptus (98%, followed by pine plantations (0.8%, and the remainder is distributed among 10 other species. The Médio Paraíba region was found to contribute the most to the reforested area of the state (46.6%. The estimated volume of eucalyptus timber was nearly two million cubic meters. This study helped crystallize the ongoing perception among those militating in the forestry sector of Rio de Janeiro state that the planted area and stock of reforestation timber is still incipient in the state.

  3. CT in the evaluation of space-occupying lesions of the thoracic and abdominal wall

    International Nuclear Information System (INIS)

    Marchal, G.; Coenen, Y.; Baert, A.L.; Wilms, G.

    1979-01-01

    The progress of CT is predominantly based upon a higher densitometric resolution. Besides the bony skeleton, still more precisely studied by conventional techniques, the different soft components of the wall can now be directly and distinctly visualized. It is our experience that CT represents an important contribution in the diagnosis of wall lesions for the following reasons: 1. Correct topographic delineation of space-occupying masses, even when these cannot be visualized by conventional X-ray examination. 2. Indication of extension, with all the practical surgical and radiotherapeutic consequences. 3. It is a very valuable noninvasive method of follow-up of these soft tissue masses in radiotherapy as well as in chemotherapy. (orig.) 891 MG/orig. 892 MB [de

  4. Study for reclamation of land occupied by solar evaporation pond at UCIL, Bhopal, India.

    Science.gov (United States)

    George, K V; Patil, M R; Swaminathan, R

    2001-12-01

    Solar Evaporation Ponds (SEP) were used by Union Carbide India Limited (UCIL), Bhopal for storage of wastewater containing high concentrations of inorganic chemicals especially chlorides. Area occupied by the SEPs had to be recovered due to closure of the plant. A prerequisite to the reclamation of the SEP area is a study of adjoining soil and groundwater, which may be contaminated due to possible leakage in the pond. Surface soil, subsurface soil and groundwater samples were collected and analysed. The electrical conductivity method was employed inside the pond to test for leak in the geo-membrane liner. This was further confirmed by physically checking the liners. Based on the wet period, total rainfall and evaporation rate of the region, drying of remaining wastewater by spreading in dry ponds followed by pond dismantling was scheduled.

  5. [Secondary male hypogonadism induced by sellar space-occupying lesion: Clinical analysis of 22 cases].

    Science.gov (United States)

    Lu, Hong-Lei; Wang, Tao; Xu, Hao; Chen, Li-Ping; Rao, Ke; Yang, Jun; Yuan, Hui-Xing; Liu, Ji-Hong

    2016-08-01

    To analyze the clinical characteristics of secondary male hypogonadism induced by sellar space-occupying lesion, explore its pathogenesis, and improve its diagnosis and treatment. We retrospectively analyzed the clinical data about 22 cases of secondary male hypogonadism induced by sellar space-occupying lesion, reviewed related literature, and investigated the clinical manifestation, etiological factors, and treatment methods of the disease. Hypogonadism developed in 10 of the patients before surgery and radiotherapy (group A) and in the other 12 after it (group B). The patients received endocrine therapy with Andriol (n=7) or hCG (n=15). The average diameter of the sellar space-occupying lesions was significantly longer in group A than in B ([2.35±0.71] vs [1.83±0.36] cm, P<0.05) and the incidence rate of prolactinomas was markedly higher in the former than in the latter group (60% vs 0, P<0.01). The levels of lutein hormone (LH), follicle stimulating hormone (FSH) and testosterone (T) were remarkably decreased in group B after surgery and radiotherapy (P<0.01). Compared with the parameters obtained before endocrine therapy, all the patients showed significant increases after intervention with Andriol or hCG in the T level ([0.78±0.40] vs [2.71±0.70] ng/ml with Andriol; [0.93±0.44] vs [3.07±0.67] ng/ml with hCG) and IIEF-5 score (5.00±2.61 vs 14.50±3.62 with Andriol; 5.36±1.82 vs 15.07±3.27 with hCG) (all P<0.01). The testis volume increased and pubic hair began to grow in those with hypoevolutism. The patients treated with hCG showed a significantly increased testis volume (P<0.01) and sperm was detected in 7 of them, whose baseline testis volume was markedly larger than those that failed to produce sperm ([11.5±2.3] vs [7.5±2.3] ml, P<0.01). Those treated with Andriol exhibited no significant difference in the testis volume before and after intervention and produced no sperm, either. Hypothyroidism might be attributed

  6. [Medical waste management in healthcare centres in the occupied Palestinian territory].

    Science.gov (United States)

    Al-Khatib, Issam A

    2007-01-01

    Medical waste management in primary and secondary healthcare centres in the occupied Palestinian territory was assessed. The overall monthly quantity of solid healthcare waste was estimated to be 512.6 tons. Only 10.8% of the centres completely segregated the different kinds of healthcare waste and only 15.7% treated their medical waste. In the centres that treated waste, open burning was the main method of treatment. The results indicate that Palestinians are exposed to health and environmental risks because of improper disposal of medical waste and steps are needed to improve the situation through the establishment and enforcement of laws, provision of the necessary infrastructure for proper waste management and training of healthcare workers and cleaners.

  7. Physical-recreate activities to occupy the free time of handicaps children aged 6 to 11

    Directory of Open Access Journals (Sweden)

    Lizmary Feriz Otaño

    2013-08-01

    Full Text Available The research answers to the scholar age children’s necessity of Hermanos Cruz Community in Pinar del Río municipality. To verify the existence of a real problem about the necessity to occupy the free time o handicaps children, an initial diagnosis was carried out using different methods of investigation such as theoretical, empirical, and statistical and community intervention methods. There were consulted some specialists so as to gather the necessary information to validate the proposal, that contributes to insert the children in society as a way of relaxing and also promoting them health. The participative techniques are aimed to transform the group’s way of acting in the community. The proposed physical and recreate activities are integrating and take into account the children’s psychobiological necessities. The proposal was greatly accepted by Hermanos Cruz community and its results were considerably higher than those ones expected in the investigation.

  8. Corticospinal MRI tractography in space-occupying brain lesions by diffusion tensor and kurtosis imaging methods

    Energy Technology Data Exchange (ETDEWEB)

    Leote, Joao [epartment of Neurosurgery, Hospital Garcia de Orta, Almada (Portugal); Institute of Biophysics and Biomedical Engineering, Faculty of Sciences of the University of Lisbon, Lisboa (Portugal); Nunes, Rita; Cerqueira, Luis; Ferreira, Hugo Alexandre [Institute of Biophysics and Biomedical Engineering, Faculty of Sciences of the University of Lisbon, Lisboa (Portugal)

    2015-05-18

    Recently, DKI-based tractography has been developed, showing improved crossing-fiber resolution in comparison to deterministic DTI-based tractography in healthy subjects. In this work, DTI and DKI-based tractography methods were compared regarding the assessment of the corticospinal tract in patients presenting space-occupying brain lesions near cortical motor areas. Nine patients (4 males) aged 23 to 62 years old, with space-occupying brain lesions (e.g. tumors) were studied for pre-surgical planning using a 1.5T MRI scanner and a 12-channel head coil. In 5 patients diffusion data was acquired along 64 directions and in 4 patients along 32 directions both with b-values 0, 1000 and 2000 s/mm2. Corticospinal tracts were estimated using deterministic DTI and DKI methods and also using probabilistic DTI. The superior cerebellar peduncles and the motor cortical areas, ipsilateral and contralateral to the lesions, were used as seed regions-of-interest for fiber tracking. Tracts courses and volumes were documented and compared between methods. Results showed that it was possible to estimate fiber tracts using deterministic DTI and DKI methods in 8/9 patients, and using the probabilistic DTI method in all patients. Overall, it was observed that DKI-based tractography showed more voluminous fiber tracts than when using deterministic DTI. The DKI method also showed curvilinear fibers mainly above lesions margins, which were not visible with deterministic DTI in 5 patients. Similar tracts were observed when using probabilistic DTI in 3 of those patients. Results suggest that the DKI method contribute with additional information about the corticospinal tract course in comparison with the DTI method, especially with subcortical lesions and near lesions’ margins. Therefore, this study suggests that DKI-based tractography could be useful in MRI and hybrid PET-MRI pre-surgical planning protocols for improved corticospinal tract evaluation.

  9. Urinary metabolites of phosphate flame retardants in workers occupied with e-waste recycling and incineration.

    Science.gov (United States)

    Yan, Xiao; Zheng, Xiaobo; Wang, Meihuan; Zheng, Jing; Xu, Rongfa; Zhuang, Xi; Lin, Ying; Ren, Mingzhong

    2018-06-01

    Urinary metabolites of phosphate flame retardants (PFRs) were determined in workers from an electronic waste (e-waste) recycling site and an incineration plant, in order to assess the PFR exposure risks of workers occupied with e-waste recycling and incineration. Bis(2-chloroethyl) phosphate (BCEP), bis(1,3-dichloro-2-propyl) phosphate (BDCIPP), and diphenyl phosphate (DPHP) were the most frequently detected chemicals (82-93%). The median concentrations of BCEP, BDCIPP, and DPHP were 1.77, 0.23, and 0.70 ng/mL, and 1.44, 0.22, and 0.11 ng/mL in samples from the e-waste site and the incineration plant, respectively. Dibutyl phosphate (DBP) was detected in all samples from the incineration plant, with a median level of 0.30 ng/mL. The concentrations of BDCIPP (r = -0.31, p waste site. Negative and significant correlations were also observed between the concentrations of BCEP (r = -0.42, p incineration plant. No gender differences were observed in levels of PFR metabolites in urine samples (p > 0.05). Concentrations of BDCIPP in female were significantly correlated with occupational exposure time (r = -0.507, p  0.05). Overall, the workers with occupational exposure to PFRs had different profiles of urinary PFR metabolites. The age, occupational exposure time, and gender seemed not to be main factors mediating the exposure to PFRs for workers occupied with e-waste recycling and incineration. Copyright © 2018 Elsevier Ltd. All rights reserved.

  10. Electron spectroscopy in the X-ray range for occupied and free levels and the application to transition metal silicides

    International Nuclear Information System (INIS)

    Speier, W.

    1988-03-01

    Intermetallic compounds of transition metals are investigated by means of XPS, Bremsstrahlung Isochromate Spectroscopy and XAS. Occupied and free levels are characterized and moreover a systematic overview over the electronic structure of the transition element silicides is given. (BHO)

  11. The Leoncino Dwarf: The Lowest Metallicity Star-Forming Galaxy in the Nearby Universe

    Science.gov (United States)

    McQuinn, Kristen

    2017-08-01

    Extremely metal-poor (XMP) galaxies are dwarf irregular galaxies with very low metallicities, traced by their gas-phase oxygen abundance. Galaxy evolution scenarios suggest three pathways to form an XMP: (1) secular evolution at low galaxy masses, (2) slow evolution in voids, or (3) dilution of measured abundances from infall of pristine gas. These scenarios have proven challenging to test because, despite concerted efforts, XMP galaxies in the nearby universe have proven hard to find. A notable exception is the recently discovered dwarf galaxy Leoncino. Leoncino has the lowest gas-phase oxygen abundance ever measured in a galaxy in the local Universe. From optical spectroscopy, the oxygen abundance is 12+log(O/H)=7.02+/-0.03, more than 40% lower than the iconic low-metallicity galaxy I Zw 18 and less than 2% Z_sun. Despite a precision oxygen abundance measurement, the evolutionary context of Leoncino remains uncertain without a secure distance. We propose HST WFC3 high-resolution optical imaging of Leoncino to accurately measure the distance to the galaxy using the tip of the red giant branch (TRGB) method. The distance will determine whether Leoncino is located in a typical field environment or in a void, and whether the galaxy is consistent with the luminosity-metallicity relation at low galaxy masses. The detailed study of Leoncino will provide benchmark results for future XMP discoveries in the nearby Universe, and an exceptionally timely comparison for studies of chemically primitive, high-redshift galaxies that will be observable in the JWST era.

  12. Testing ΛCDM at the lowest redshifts with SN Ia and galaxy velocities

    Energy Technology Data Exchange (ETDEWEB)

    Huterer, Dragan; Shafer, Daniel L. [Department of Physics, University of Michigan, 450 Church Street, Ann Arbor, MI 48109 (United States); Scolnic, Daniel M. [University of Chicago, Kavli Institute for Cosmological Physics, 5640 South Ellis Avenue, Chicago, IL 60637 (United States); Schmidt, Fabian, E-mail: huterer@umich.edu, E-mail: dshafer2@jhu.edu, E-mail: dscolnic@kicp.uchicago.edu, E-mail: fabians@mpa-garching.mpg.de [Max-Planck-Institut für Astrophysik, Karl-Schwarzschild-Str. 1, 85748 Garching (Germany)

    2017-05-01

    Peculiar velocities of objects in the nearby universe are correlated due to the gravitational pull of large-scale structure. By measuring these velocities, we have a unique opportunity to test the cosmological model at the lowest redshifts. We perform this test, using current data to constrain the amplitude of the ''signal'' covariance matrix describing the velocities and their correlations. We consider a new, well-calibrated ''Supercal'' set of low-redshift SNe Ia as well as a set of distances derived from the fundamental plane relation of 6dFGS galaxies. Analyzing the SN and galaxy data separately, both results are consistent with the peculiar velocity signal of our fiducial ΛCDM model, ruling out the noise-only model with zero peculiar velocities at greater than 7σ (SNe) and 8σ (galaxies). When the two data sets are combined appropriately, the precision of the test increases slightly, resulting in a constraint on the signal amplitude of A = 1.05{sub −0.21}{sup +0.25}, where A = 1 corresponds to our fiducial model. Equivalently, we report an 11% measurement of the product of the growth rate and amplitude of mass fluctuations evaluated at z {sub eff} = 0.02, f σ{sub 8} = 0.428{sub −0.045}{sup +0.048}, valid for our fiducial ΛCDM model. We explore the robustness of the results to a number of conceivable variations in the analysis and find that individual variations shift the preferred signal amplitude by less than ∼0.5σ. We briefly discuss our Supercal SN Ia results in comparison with our previous results using the JLA compilation.

  13. TRACING THE LOWEST PROPELLER LINE IN MAGELLANIC HIGH-MASS X-RAY BINARIES

    Energy Technology Data Exchange (ETDEWEB)

    Christodoulou, Dimitris M.; Laycock, Silas G. T.; Yang, Jun; Fingerman, Samuel, E-mail: dimitris_christodoulou@uml.edu, E-mail: silas_laycock@uml.edu, E-mail: jun_yang@uml.edu, E-mail: fingerman.samuel@gmail.com [Lowell Center for Space Science and Technology, 600 Suffolk Street, Lowell, MA 01854 (United States)

    2016-09-20

    We have combined the published observations of high-mass X-ray binary (HMXB) pulsars in the Magellanic Clouds with a new processing of the complete archival data sets from the XMM-Newton and Chandra observatories in an attempt to trace the lowest propeller line below which accretion to polar caps is inhibited by the centrifugal force and the pulsations from the most weakly magnetized pulsars cease. Previously published data reveal that some of the faster-spinning pulsars with spin periods of P {sub S} < 12 s, detected at relatively low X-ray luminosities L {sub X} , appear to define such a line in the P {sub S} – L {sub X} diagram, characterized by a magnetic moment of μ = 3 × 10{sup 29} G cm{sup 3}. This value implies the presence of surface magnetic fields of B ≥ 3 × 10{sup 11} G in the compact objects of this class. Only a few quiescent HMXBs are found below the propeller line: LXP4.40 and SXP4.78, for which XMM-Newton and Chandra null detections respectively placed firm upper limits on their X-ray fluxes in deep quiescence; and A0538-66, for which many sub-Eddington detections have never measured any pulsations. On the other hand, the data from the XMM-Newton and Chandra archives show clearly that, during routine observation cycles, several sources have been detected below the propeller line in extremely faint, nonpulsating states that can be understood as the result of weak magnetospheric emission when accretion to the poles is centrifugally stalled or severely diminished. We also pay attention to the anomalous X-ray pulsar CXOU J010043.1-721134 that was reported in HMXB surveys. Its pulsations and locations near and above the propeller line indicate that this pulsar could be accreting from a fossil disk.

  14. An isotope dependent study of acetone in its lowest excited triplet state

    International Nuclear Information System (INIS)

    Gehrtz, M.; Brauchle, C.; Voitlaender, J.

    1984-01-01

    The lowest excited triplet state T 1 of acetone-h 6 and acetone-d 6 was investigated with a pulsed dye laser equipped ODMR spectrometer. Acetone is found to be bent in T 1 and the out-of-plane distortion angle is estimated to be approx.= 38 0 . The observed zero-field splitting (ZFS) is surprisingly small. Both the spin-spin and the spin-orbit (SO) contribution to the ZFS are evaluated. The SO tensor contribution is calculated from a correlation between the deuterium effects on the ZFS parameters and the population rates. The sub-level selective kinetics of the acetone T 1 is largely determined by the mixing of the x- and z-level characteristics owing to magnetic axis rotation caused by the excited state out-of-plane distortion. Considerable deuterium effects are observed on the kinetic data and on the microwave transition frequencies. In all cases the spin-specific isotope effects (due to the promoting modes) and the global effects (due to the Franck-Condon factors) are specified. For the population rates and the SO contribution to ZFS, the inverse global isotope effects (deuterium factor > 1) was found for the first time. Based on the isotope dependence of the rates, the mechanisms of (vibrationally induced) SO coupling in acetone are discussed. It is concluded that non-adiabatic contributions have to be taken into account for the smallest population rate only, but that otherwise the adiabatic SO coupling mechanisms by far dominates in the acetone photophysics. (author)

  15. HH 1158: THE LOWEST LUMINOSITY EXTERNALLY IRRADIATED HERBIG–HARO JET

    International Nuclear Information System (INIS)

    Riaz, B.; Whelan, E. T.

    2015-01-01

    We have identified a new externally irradiated Herbig–Haro (HH) jet, HH 1158, within ∼2 pc of the massive OB type stars in the σ Orionis cluster. At an L bol  ∼ 0.1 L ⊙ , HH 1158 is the lowest luminosity irradiated HH jet identified to date in any cluster. Results from the analysis of high-resolution optical spectra indicate asymmetries in the brightness, morphology, electron density, velocity, and the mass outflow rates for the blue and redshifted lobes. We constrain the position angle of the HH 1158 jet at 102° ± 5°. The mass outflow rate and the mean accretion rate for HH 1158 using multiple diagnostics are estimated to be (5.2 ± 2.6) × 10 −10 M ⊙ yr −1 and (3.0 ± 1.0) × 10 −10 M ⊙ yr −1 , respectively. The properties for HH 1158 are notably similar to the externally irradiated HH 444–HH 447 jets previously identified in σ Orionis. In particular, the morphology is such that the weaker jet beam is tilted toward the massive stars, indicating a higher extent of photo-evaporation. The high value for the Hα/[S ii] ratio is also consistent with the ratios measured in other irradiated jets, including HH 444–HH 447. The presence of an extended collimated jet that is bipolar and the evidence of shocked emission knots make HH 1158 the first unique case of irradiated HH jets at the very low-luminosity end, and provides an opportunity to learn the physical properties of very faint HH jet sources

  16. RED DWARF DYNAMO RAISES PUZZLE OVER INTERIORS OF LOWEST-MASS STARS

    Science.gov (United States)

    2002-01-01

    NASA's Hubble Space Telescope has uncovered surprising evidence that powerful magnetic fields might exist around the lowest mass stars in the universe, which are near the threshold of stellar burning processes. 'New theories will have to be developed to explain how these strong fields are produced, since conventional models predict that these low mass red dwarfs should have very weak or no magnetic fields,' says Dr. Jeffrey Linsky of the Joint Institute for Laboratory Astrophysics (JILA) in Boulder, Colorado. 'The Hubble observations provide clear evidence that very low mass red dwarf stars must have some form of dynamo to amplify their magnetic fields.' His conclusions are based upon Hubble's detection of a high-temperature outburst, called a flare, on the surface of the extremely small, cool red dwarf star Van Biesbroeck 10 (VB10) also known as Gliese 752B. Stellar flares are caused by intense, twisted magnetic fields that accelerate and contain gasses which are much hotter than a star's surface. Explosive flares are common on the Sun and expected for stars that have internal structures similar to our Sun's. Stars as small as VB10 are predicted to have a simpler internal structure than that of the Sun and so are not expected to generate the electric currents required for magnetic fields that drive flares. Besides leading to a clearer understanding of the interior structure of the smallest red dwarf stars known, these unexpected results might possibly shed light on brown dwarf stars. A brown dwarf is a long-sought class of astronomical object that is too small to shine like a star through nuclear fusion processes, but is too large to be considered a planet. 'Since VB10 is nearly a brown dwarf, it is likely brown dwarfs also have strong magnetic fields,' says Linsky. 'Additional Hubble searches for flares are needed to confirm this prediction.' A QUARTER-MILLION DEGREE TORCH The star VB10 and its companion star Gliese 752A make up a binary system located 19 light

  17. Molecular structure, vibrational spectra, MEP, HOMO-LUMO and NBO analysis of Hf(SeO3)(SeO4)(H2O)4

    Science.gov (United States)

    Yankova, Rumyana; Genieva, Svetlana; Halachev, Nenko; Dimitrova, Ginka

    2016-02-01

    Hf(SeO3)(SeO4)(H2O)4 was obtained with the hydrothermal synthesis. The geometry optimization of this molecule was done by Density Functional Theory (DFT/B3LYP) method with 6-31G(d) basis set and LANL2DZ for Hf. The experimental infrared spectrum was compared with calculated and complete vibrational assignment was provided. The bond orders and the electronic properties of the molecule were calculated. The natural bond orbital analysis (NBO) was performed in order to study the intramolecular bonding interactions among bonds and delocalization of unpaired electrons. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap were presented. The electrostatic potential was calculated in order to investigate the reaction properties of the molecule. The thermodynamic properties of the studied compound at different temperatures were calculated.

  18. Publication patterns on occupied Palestine in four key medical journals 1990-2016: a descriptive study.

    Science.gov (United States)

    Gilbert, Mads

    2018-02-21

    The atrocities in Syria have been covered in the four general medical weekly journals in the USA and the UK. Medical journal articles addressing political determinants of public health have rightly described and criticised the international community's failure to enforce humanitarian law while urging global bodies of power to ensure protection of civilians and civilian infrastructure and medical services. Discussions of the political influences on health of people in the occupied Palestinian territory (West Bank and Gaza Strip) seem to be considered politically out-of-bounds by some medical journals. This study used a keyword-based search to explore patterns of publication about the occupied Palestinian territory and Israel by four large US and European medical journals. The four highest ranked, peer-reviewed, international medical journals were searched: The Journal of the American Medical Association (JAMA), The New England Journal of Medicine (NEJM), The Lancet, and The British Medical Journal (BMJ). Searches were conducted between Sept 1 and Sept 6, using each journal's search engine with the keywords "Gaza", "West Bank" and the stems "Palestin*" and "Israel*" in all fields for the period Jan 1, 1990, to Sept 6, 2016. News and commentary articles were included in the findings. The searches found the term "Palestin*" in 49 articles from the two US journals (32 in JAMA; 17 in NEJM) and 694 articles in the two UK journals (236 in The Lancet; 458 in BMJ). "Israel*" was found in 840 articles in US journals (386 in JAMA; 454 in NEJM) and in 2972 articles in UK journals (1388 in The Lancet; 1584 in BMJ). "West Bank" was found in nine articles in US journals (nine in JAMA; none in NEJM) and in 297 articles from the UK (211 in The Lancet; 86 in BMJ). "Gaza" was found in 18 articles in US journals (15 from JAMA; three from NEJM) and in 487 articles in UK journals (324 in The Lancet; 166 in BMJ). Compared with the two US-based medical journals, the UK journals published

  19. Experimental validation of the buildings energy performance (PEC assessment methods with reference to occupied spaces heating

    Directory of Open Access Journals (Sweden)

    Cristian PETCU

    2010-01-01

    Full Text Available This paper is part of the series of pre-standardization research aimed to analyze the existing methods of calculating the Buildings Energy Performance (PEC in view of their correction of completing. The entire research activity aims to experimentally validate the PEC Calculation Algorithm as well as the comparative application, on the support of several case studies focused on representative buildings of the stock of buildings in Romania, of the PEC calculation methodology for buildings equipped with occupied spaces heating systems. The targets of the report are the experimental testing of the calculation models so far known (NP 048-2000, Mc 001-2006, SR EN 13790:2009, on the support provided by the CE INCERC Bucharest experimental building, together with the complex calculation algorithms specific to the dynamic modeling, for the evaluation of the occupied spaces heat demand in the cold season, specific to the traditional buildings and to modern buildings equipped with solar radiation passive systems, of the ventilated solar space type. The schedule of the measurements performed in the 2008-2009 cold season is presented as well as the primary processing of the measured data and the experimental validation of the heat demand monthly calculation methods, on the support of CE INCERC Bucharest. The calculation error per heating season (153 days of measurements between the measured heat demand and the calculated one was of 0.61%, an exceptional value confirming the phenomenological nature of the INCERC method, NP 048-2006. The mathematical model specific to the hourly thermal balance is recurrent – decisional with alternating paces. The experimental validation of the theoretical model is based on the measurements performed on the CE INCERC Bucharest building, within a time lag of 57 days (06.01-04.03.2009. The measurements performed on the CE INCERC Bucharest building confirm the accuracy of the hourly calculation model by comparison to the values

  20. The Lowest Spin and Parity Levels on Two Particle System for Odd-oddNuclei 60Co and 46K

    International Nuclear Information System (INIS)

    Wardhani, VIS; Siagian, Toga

    2000-01-01

    For obtaining the lowest spin and parity levels of odd-odd nuclei, theanalyzing of the nuclei 60 Co and 46 K has been done using delta forcemodel. The calculation is done by theoretically and compared with experiment.To get a result optimally, the data analyzed using least square method. It isshown that the lowest spin and parity level from calculation result and theexperiment result are similar. (author)

  1. Personality and the collective: bold homing pigeons occupy higher leadership ranks in flocks.

    Science.gov (United States)

    Sasaki, Takao; Mann, Richard P; Warren, Katherine N; Herbert, Tristian; Wilson, Tara; Biro, Dora

    2018-05-19

    While collective movement is ecologically widespread and conveys numerous benefits on individuals, it also poses a coordination problem: who controls the group's movements? The role that animal 'personalities' play in this question has recently become a focus of research interest. Although many animal groups have distributed leadership (i.e. multiple individuals influence collective decisions), studies linking personality and leadership have focused predominantly on the group's single most influential individual. In this study, we investigate the relationship between personality and the influence of multiple leaders on collective movement using homing pigeons, Columba livia , a species known to display complex multilevel leadership hierarchies during flock flights. Our results show that more exploratory (i.e. 'bold') birds are more likely to occupy higher ranks in the leadership hierarchy and thus have more influence on the direction of collective movement than less exploratory (i.e. 'shy') birds during both free flights around their lofts and homing flights from a distant site. Our data also show that bold pigeons fly faster than shy birds during solo flights. We discuss our results in light of theories about the evolution of personality, with specific reference to the adaptive value of heterogeneity in animal groups.This article is part of the theme issue 'Collective movement ecology'. © 2018 The Author(s).

  2. Method of storing radioactive rare gas. [gas occupies spaces in the zeolite crystal lattice

    Energy Technology Data Exchange (ETDEWEB)

    Nagao, H; Miharada, H; Takiguchi, Y; Kanazawa, T; Soya, M

    1975-05-15

    A method is provided to prevent dispersion of radioactive rare gas atoms by sealing them in a pressurised state within zeolite and thereby confining them in position within the zeolite crystal lattice. Radioactive rare gas is separated from exhaust gas and concentrated by using a low temperature adsorption means or liquefaction distillation means and necessary accessory means, and then it is temporarily stored in a gas holder. When a predetermined quantity of storage is reached, the gas is led to a sealing tank containing zeolite heated to 300 to 400/sup 0/C and held at 3,000 to 4,000 atmospheres, and under this condition radioactive rare gas is brought to occupy the spaces in the zeolite crystal lattice. After equilibrium pressure is reached by the pressure in the tank at that temperature, the gas is cooled in the pressurised state down to room temperature. Subsequently, the rare gas remaining in the tank and duct is recovered by a withdrawal pump into the gas holder. Thereafter, the zeolite with radioactive rare gas sealed in it is taken out from the tank and sealed within a long period storage container, which is then housed in a predetermined place for storage.

  3. Fish assemblages in stream stretches occupied by cattail (Typhaceae, Angiospermae stands in Southeast Brazil

    Directory of Open Access Journals (Sweden)

    Fabíola Carla da Rocha

    Full Text Available Macrophytes are a major component of lentic and lotic aquatic ecosystems. As consequences of environmental degradation, species of cattail (genus Typha may become dominant along streams. The purpose of this study was to investigate the structure and feeding of fish assemblages in stream stretches under influence of Typha sp., also addressing the influences of temporal variation on composition, abundance, biomass, diversity, species richness, and feeding of fish. Six streams (labelled S1-S6 in the upper rio Turvo basin, southeast Brazil, with dense stands of Typha sp. in the instream and riparian habitat, were studied in six campaigns during three central months in both of the dry and wet periods, by using a standardized collection effort. Thirty-seven fish species were registered, totaling 4,228 individuals and 3.9 kg of biomass. Abundance, biomass, diversity, and species richness was higher in the wet period, but only the temporal variation in the species richness revealed to be statistically significant. Cluster analyses with composition and abundance showed little temporal similarity, but indicated two groups of streams (S1-S2-S5 and S3-S4-S6, that were corroborated along the axis 1 of the ordination analysis. Resident species was represented by six species, most of them considered tolerant and generalists. Chironomidae aquatic larvae and detritus were the most important items in the fish diet. These results suggest that the fish populations are opportunistic in exploring stream stretches occupied by cattail.

  4. Measurement of activity-weighted size distributions of radon decay products in a normally occupied home

    International Nuclear Information System (INIS)

    Hopke, P.K.; Wasiolek, P.; Montassier, N.; Cavallo, A.; Gadsby, K.; Socolow, R.

    1992-01-01

    In order to assess the exposure of individuals to the presence of indoor radioactivity arising from the decay of radon, an automated, semicontinuous graded screen array system was developed to permit the measurement of the activity-weighted size distributions of the radon progeny in homes. The system has been modified so that the electronics and sampling heads can be separated from the pump by approximately 15 m. The system was placed in the living room of a one-storey house with basement in Princeton, NJ and operated for 2 weeks while the house was occupied by the home owners in their normal manner. One of the house occupants was a cigarette smoker. Radon and potential alpha energy concentration (PAEC) measurements were also made, but condensation nuclei counts were not performed. PAEC values ranged from 23.4 to 461.6 mWL. In the measured activity size distributions, the amount of activity in the 0.5-1.5 nm size range can be considered to be the unattached fraction. The mean value for the 218 Po unattached fraction is 0.217 with a range of 0.054-0.549. The median value for the unattached fraction of PAEC is 0.077 with a range of 0.022-0.178. (author)

  5. Perspectives on induced abortion among Palestinian women: religion, culture and access in the occupied Palestinian territories.

    Science.gov (United States)

    Shahawy, Sarrah; Diamond, Megan B

    2018-03-01

    Induced abortion is an important public health issue in the occupied Palestinian territories (OPT), where it is illegal in most cases. This study was designed to elicit the views of Palestinian women on induced abortion given the unique religious, ethical and social challenges in the OPT. Sixty Palestinian women were interviewed on their perceptions of the religious implications, social consequences and accessibility of induced abortions in the OPT at Al-Makassed Islamic Charitable Hospital in East Jerusalem. Themes arising from the interviews included: the centrality of religion in affecting women's choices and views on abortion; the importance of community norms in regulating perspectives on elective abortion; and the impact of the unique medico-legal situation of the OPT on access to abortion under occupation. Limitations to safe abortion access included: legal restrictions; significant social consequences from the discovery of an abortion by one's community or family; and different levels of access to abortion depending on whether a woman lived in East Jerusalem, the West Bank, or Gaza. This knowledge should be incorporated to work towards a legal and medical framework in Palestine that would allow for safe abortions for women in need.

  6. Mental health, social distress and political oppression: the case of the occupied Palestinian territory.

    Science.gov (United States)

    Giacaman, Rita; Rabaia, Yoke; Nguyen-Gillham, Viet; Batniji, Rajaie; Punamäki, Raija-Leena; Summerfield, Derek

    2011-01-01

    This paper presents a brief history of Palestinian mental health care, a discussion of the current status of mental health and health services in the occupied Palestinian territory, and a critique of the biomedical Western-led discourse as it relates to the mental health needs of Palestinians. Medicalising distress and providing psychological therapies for Palestinians offer little in the way of alleviating the underlying causes of ongoing collective trauma. This paper emphasises the importance of separating clinical responses to mental illness from the public health response to mass political violation and distress. Palestinian academic research reframes the mental health paradigm utilising an approach based on the broader framework of social justice, quality of life, human rights and human security. Recognising social suffering as a public mental health issue requires a shift in the emphasis from narrow medical indicators, injury and illness to the lack of human security and human rights violations experienced by ordinary Palestinians. Such a change in perspective requires a parallel change in mental health policies from short-term emergency humanitarian aid to the development of a sustainable system of public mental health services, in combination with advocacy for human rights and the restoration of political, historical and moral justice.

  7. Benefiting from networks by occupying central positions: an empirical study of the Taiwan health care industry.

    Science.gov (United States)

    Peng, Tzu-Ju Ann; Lo, Fang-Yi; Lin, Chin-Shien; Yu, Chwo-Ming Joseph

    2006-01-01

    At issue is whether network resources imply some resources available to all members in networks or available only to those occupying structurally central positions in networks. In this article, two conceptual models, the additive and interaction models of the firm, are empirically tested regarding the impact of hospital resources, network resources, and centrality on hospital performance in the Taiwan health care industry. The results demonstrate that: (1) in the additive model, hospital resources and centrality independently affect performance, whereas network resources do not; and (2) no evidence supports the interaction effect of centrality and resources on performance. Based on our findings in Taiwanese practices, the extent to which the resources are acquired externally from networks, we suggest that while adopting interorganizational strategies, hospitals should clearly identify those important resources that reside in-house and those transferred from network partners. How hospitals access resources from central positions is more important than what network resources can hospitals acquire from networks. Hospitals should improve performance by exploiting its in-house resources rather than obtaining network resources externally. In addition, hospitals should not only invest in hospital resources for better performance but should also move to central positions in networks to benefit from collaborations.

  8. The European Union Counteraction To Israel's Settlement Policy In The Occupied Arab Territories: Myths And Realities

    Directory of Open Access Journals (Sweden)

    Alexander V. Krylov

    2014-01-01

    Full Text Available More than 50 years the European Union member states (the European Economic Community up to 1993 maintain a special relations with Israel particularly in the trade sphere. Only in 2014 the export of Israeli products to Europe increased by 3%, amounting in absolute terms to a third of total exports of Israel. At the same time, the position of the EU with regard to the Palestinian-Israeli conflict is clearly contrary to the real character of the mutual economic, scientific and technical cooperation. After the failure in 2001 of the Palestinian-Israeli negotiations aimed to reach a «Final-Status Agreement» in accordance with the Oslo Accords, the European Union made several attempts to limit the European market penetration of the Israeli products originating from the occupied territories (the West Bank, Gaza Strip, East Jerusalem and the Golan Heights. However, as can be seen from the contents of the article, there is no consensus between the EU member states with regard to the Israeli settlement policy. The study argues that all the decisions made so far in the European Union to limit Israeli export or reduce crediting of programs for scientific and technical cooperation used to be of declarative or vague character.

  9. A rationalized approach to the imaging of space-occupying lesions in the liver

    International Nuclear Information System (INIS)

    Engelbrecht, H.E.

    1985-01-01

    A rational approach to the imaging of mass lesions within the liver has been presented. An attempt has been made to advocate a philosophy which emphasizes the importance of considering pathological, biochemical, clinical and likely management criteria in each case before selecting a first-line imaging procedure. The subject is presented under three headings: i) What That is, clinical and pathological criteria for assesing the nature of a suspected space-occupying lesion in the liver; ii) Why That is a projection of the likely practical value of the result; iii) How That is determination of a logical imaging program depending on the assesment of criteria under the first two headings. The following examples of active treatment are discussed: partial hepotectomy, highly vascular lesions, toxaemia and pyrexia. The following factors influence the decision of the imaging procedure to be used: the accuracy of the modality in relation to the suspected lesion, local availability of equipment and expentise, invasive versus non-invasive aspects and cost-effectiveness

  10. High-pressure synthesis of fully occupied tetragonal and cubic tungsten bronze oxides

    Energy Technology Data Exchange (ETDEWEB)

    Ikeuchi, Yuya; Takatsu, Hiroshi; Tassel, Cedric; Goto, Yoshihiro; Murakami, Taito; Kageyama, Hiroshi [Graduate School of Engineering, Kyoto University (Japan)

    2017-05-15

    A high-pressure reaction yielded the fully occupied tetragonal tungsten bronze K{sub 3}W{sub 5}O{sub 15} (K{sub 0.6}WO{sub 3}). The terminal phase shows an unusual transport property featuring slightly negative temperature-dependence in resistivity (dρ/dT<0) and a large Wilson ratio of R{sub W}=3.2. Such anomalous metallic behavior possibly arises from the low-dimensional electronic structure with a van Hove singularity at the Fermi level and/or from enhanced magnetic fluctuations by geometrical frustration of the tungsten sublattice. The asymmetric nature of the tetragonal tungsten bronze K{sub x}WO{sub 3}-K{sub 0.6-y}Ba{sub y}WO{sub 3} phase diagram implies that superconductivity for x≤0.45 originates from the lattice instability because of potassium deficiency. A cubic perovskite KWO{sub 3} phase was also identified as a line phase - in marked contrast to Na{sub x}WO{sub 3} and Li{sub x}WO{sub 3} with varying quantities of x (<1). This study presents a versatile method by which the solubility limit of tungsten bronze oxides can be extended. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. Policy Instruments to Improve Energy Performance of Existing Owner Occupied Dwellings

    Directory of Open Access Journals (Sweden)

    Lorraine Colette Murphy

    2016-11-01

    Full Text Available The aim of this thesis is to add knowledge to the role and impact of policy instruments in meeting energy performance ambition in the existing owner occupied housing stock. The focus was instruments available in the Netherlands in 2011 and 2012. These instruments represented the ‘on the ground’ efforts to meet climate change targets and many continue to do so today in the same or slightly altered forms. At international level there is a recognized need to keep global temperatures within the range of 1.5 - 2°C above pre-industrial levels (Carrington, 2016. At European level, the 2020 package contains a series of binding legislation to help the EU meet its more immediate climate and energy targets. 2020 targets include 20% reduction in greenhouse gas emission, 20% of EU energy obtained from renewable sources and 20% improvement in energy efficiency. 2020 targets for the Netherlands are a 20% reduction in greenhouse gas emissions and a 14% increase in energy generation from renewable sources (Vringer et al., 2014. A raft of policies has been produced over the last number of decades from international to local level to orientate action towards targets. At European level the Energy Performance of Buildings Directive (EPBD drives efforts at reducing energy among one of the biggest players, the building sector. By requiring a mandatory certificate at the point of sale and rent of buildings and making regulatory demands on existing buildings the EPBD upped the ante of what could be expected from the building sector, but especially the existing dwelling stock. National governments have already been tackling existing dwellings for decades propelled by the energy crisis and later by climate change policy. Information campaigns, subsidies, energy taxes, energy loans and tailored advice are among the instruments that have been available to homeowners to carry out works on their dwellings to reduce energy consumption. In recent years, the pace of efforts

  12. Molecular selectivity of graphene-enhanced Raman scattering.

    Science.gov (United States)

    Huang, Shengxi; Ling, Xi; Liang, Liangbo; Song, Yi; Fang, Wenjing; Zhang, Jin; Kong, Jing; Meunier, Vincent; Dresselhaus, Mildred S

    2015-05-13

    Graphene-enhanced Raman scattering (GERS) is a recently discovered Raman enhancement phenomenon that uses graphene as the substrate for Raman enhancement and can produce clean and reproducible Raman signals of molecules with increased signal intensity. Compared to conventional Raman enhancement techniques, such as surface-enhanced Raman scattering (SERS) and tip-enhanced Raman scattering (TERS), in which the Raman enhancement is essentially due to the electromagnetic mechanism, GERS mainly relies on a chemical mechanism and therefore shows unique molecular selectivity. In this paper, we report graphene-enhanced Raman scattering of a variety of different molecules with different molecular properties. We report a strong molecular selectivity for the GERS effect with enhancement factors varying by as much as 2 orders of magnitude for different molecules. Selection rules are discussed with reference to two main features of the molecule, namely its molecular energy levels and molecular structures. In particular, the enhancement factor involving molecular energy levels requires the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies to be within a suitable range with respect to graphene's Fermi level, and this enhancement effect can be explained by the time-dependent perturbation theory of Raman scattering. The enhancement factor involving the choice of molecular structures indicates that molecular symmetry and substituents similar to that of the graphene structure are found to be favorable for GERS enhancement. The effectiveness of these factors can be explained by group theory and the charge-transfer interaction between molecules and graphene. Both factors, involving the molecular energy levels and structural symmetry of the molecules, suggest that a remarkable GERS enhancement requires strong molecule-graphene coupling and thus effective charge transfer between the molecules and graphene. These conclusions are further

  13. ICE AND DUST IN THE PRESTELLAR DARK CLOUD LYNDS 183: PREPLANETARY MATTER AT THE LOWEST TEMPERATURES

    International Nuclear Information System (INIS)

    Whittet, D. C. B.; Poteet, C. A.; Bajaj, V. M.; Horne, D.; Chiar, J. E.; Pagani, L.; Shenoy, S. S.; Adamson, A. J.

    2013-01-01

    Dust grains are nucleation centers and catalysts for the growth of icy mantles in quiescent interstellar clouds, the products of which may accumulate into preplanetary matter when new stars and solar systems form within the clouds. In this paper, we present the first spectroscopic detections of silicate dust and the molecular ices H 2 O, CO, and CO 2 in the vicinity of the prestellar core L183 (L134N). An infrared photometric survey of the cloud was used to identify reddened background stars, and we present spectra covering solid-state absorption features in the wavelength range 2-20 μm for nine of them. The mean composition of the ices in the best-studied line of sight (toward J15542044–0254073) is H 2 O:CO:CO 2 ≈ 100:40:24. The ices are amorphous in structure, indicating that they have been maintained at low temperature (∼ 2 O) correlates with reddening by dust, exhibiting a threshold effect that corresponds to the transition from unmantled grains in the outer layers of the cloud to ice-mantled grains within, analogous to that observed in other dark clouds. A comparison of results for L183 and the Taurus and IC 5146 dark clouds suggests common behavior, with mantles first appearing in each case at a dust column corresponding to a peak optical depth τ 9.7 = 0.15 ± 0.03 in the silicate feature. Our results support a previous conclusion that the color excess E J–K does not obey a simple linear correlation with the total dust column in lines of sight that intercept dense clouds. The most likely explanation is a systematic change in the optical properties of the dust as the density increases

  14. ICE AND DUST IN THE PRESTELLAR DARK CLOUD LYNDS 183: PREPLANETARY MATTER AT THE LOWEST TEMPERATURES

    Energy Technology Data Exchange (ETDEWEB)

    Whittet, D. C. B.; Poteet, C. A.; Bajaj, V. M.; Horne, D. [Department of Physics, Applied Physics and Astronomy and New York Center for Astrobiology, Rensselaer Polytechnic Institute, 110 Eighth Street, Troy, NY 12180 (United States); Chiar, J. E. [SETI Institute, Carl Sagan Center, 189 Bernardo Avenue, Mountain View, CA 94043 (United States); Pagani, L. [LERMA, UMR 8112 du CNRS, Observatoire de Paris, 61 Av. de l' Observatoire, F-75014 Paris (France); Shenoy, S. S. [SOFIA Science Center, NASA Ames Research Center, MS 232-12, Moffett Field, CA 94035 (United States); Adamson, A. J. [Gemini Observatory, Southern Operations Center, Casilla 603, La Serena (Chile)

    2013-09-10

    Dust grains are nucleation centers and catalysts for the growth of icy mantles in quiescent interstellar clouds, the products of which may accumulate into preplanetary matter when new stars and solar systems form within the clouds. In this paper, we present the first spectroscopic detections of silicate dust and the molecular ices H{sub 2}O, CO, and CO{sub 2} in the vicinity of the prestellar core L183 (L134N). An infrared photometric survey of the cloud was used to identify reddened background stars, and we present spectra covering solid-state absorption features in the wavelength range 2-20 {mu}m for nine of them. The mean composition of the ices in the best-studied line of sight (toward J15542044-0254073) is H{sub 2}O:CO:CO{sub 2} Almost-Equal-To 100:40:24. The ices are amorphous in structure, indicating that they have been maintained at low temperature ({approx}< 15 K) since formation. The ice column density N(H{sub 2}O) correlates with reddening by dust, exhibiting a threshold effect that corresponds to the transition from unmantled grains in the outer layers of the cloud to ice-mantled grains within, analogous to that observed in other dark clouds. A comparison of results for L183 and the Taurus and IC 5146 dark clouds suggests common behavior, with mantles first appearing in each case at a dust column corresponding to a peak optical depth {tau}{sub 9.7} = 0.15 {+-} 0.03 in the silicate feature. Our results support a previous conclusion that the color excess E{sub J-K} does not obey a simple linear correlation with the total dust column in lines of sight that intercept dense clouds. The most likely explanation is a systematic change in the optical properties of the dust as the density increases.

  15. 24 CFR 81.17 - Affordability-Income level definitions-family size and income known (owner-occupied units, actual...

    Science.gov (United States)

    2010-04-01

    ... definitions-family size and income known (owner-occupied units, actual tenants, and prospective tenants). 81...—Income level definitions—family size and income known (owner-occupied units, actual tenants, and...-income families, where the unit is owner-occupied or, for rental housing, family size and income...

  16. Molecular structure, vibrational, UV, NMR, HOMO-LUMO, MEP, NLO, NBO analysis of 3,5 di tert butyl 4 hydroxy benzoic acid

    Science.gov (United States)

    Mathammal, R.; Sangeetha, K.; Sangeetha, M.; Mekala, R.; Gadheeja, S.

    2016-09-01

    In this study, we report a combined experimental and theoretical study on molecular structure and vibrational spectra of 3,5 di tert butyl 4 hydroxy benzoic acid. The properties of title compound have been evaluated by quantum chemical calculation (DFT) using B3LYP functional and 6-31 + G (d, p) as basis set. IR Spectra has been recorded using Fourier transform infrared spectroscopy (FT-IR) in the region 4000-400 cm-1. The vibrational assignment of the calculated normal modes has been made on the basis set. The isotropic chemical shifts computed by 13C and 1H NMR (Nuclear Magnetic Resonance) analyses also show good agreement with experimental observations. The theoretical UV-Vis spectrum of the compound are used to study the visible absorption maxima (λ max). The structure activity relationship have been interpreted by mapping electrostatic potential surface (MEP), which is valuable information for the quality control of medicines and drug receptor interactions. The Mullikan charges, HOMO (Highest Occupied Molecular Orbital) - LUMO (Lowest Unoccupied Molecular Orbital) energy are analyzed. HOMO-LUMO energy gap and other related molecular properties are also calculated. The Natural Bond Orbital (NBO) analysis is carried out to investigate the various intra and inter molecular interactions of molecular system. The Non-linear optical properties such as dipole moment (μ), polarizability (αtot) and molecular first order hyperpolarizability (β) of the title compound are computed with B3LYP/6-31 + G (d,p) level of theory.

  17. A study on the attitudes and behavioural influence of construction waste management in occupied Palestinian territory.

    Science.gov (United States)

    Al-Sari, Majed I; Al-Khatib, Issam A; Avraamides, Marios; Fatta-Kassinos, Despo

    2012-02-01

    As a step towards comprehending what drives the management of construction waste in the occupied Palestinian territory, this paper quantifies construction waste generation and examines how the local contractors' waste management attitudes and behaviour are influenced. Collection of data was based on a survey, carried out in the southern part of the West Bank between April and May 2010. The survey targeted contractors who specialized in the construction of buildings. A logistic regression model was used to investigate the relationship between various attributes and the attitudes and behaviour that the local contractors demonstrate towards waste management. The results showed that during the construction of buildings, 17 to 81 kg of construction waste are generated per square metre of building floor. Although the area of a building is the key factor determining 74.8% of the variation of construction waste generation, the employment of labour-intensive techniques in the study area means that human factors such as the contractor's attitude and behaviour towards waste management, exert a key influence on waste generation. Attitudes towards the 3Rs of waste minimization and behaviour towards waste disposal are generally positive with smaller contractors exhibiting more positive attitudes and more satisfactory behaviour towards waste management. Overall, while contractors' behaviour towards waste sorting and disposal tends to be more satisfactory among contractors who are more conscious about the potential environmental impacts of construction waste, it was generally observed that in the absence of a regulatory framework, the voluntary attitudes and behaviour among the local contractors are mostly driven by direct economic considerations.

  18. Ecospaces occupied by Homo erectus and Homo sapiens in insular Southeast Asia in the Pleistocene

    Science.gov (United States)

    Hertler, Christine; Haupt, Susanne; Volmer, Rebekka; Bruch, Angela

    2014-05-01

    Hominins migrated to the islands of the Sunda Shelf multiple times. At least two immigration events are evident, an early immigration of Homo erectus in the late Early Pleistocene and a second immigration of Homo sapiens during the Late Pleistocene. Regional environments changed considerably in the Pleistocene. Expansion patterns among hominins are at least co-determined by their ecologies and environmental change. We examine these expansion patterns on the basis of habitat reconstructions. Mammalian communities provide a geographically extensive record and permit to assess hominin ecospaces. Although chronological resolution is low, they represent the most complete record of habitat changes associated with hominin expansion patterns. In order to reconstruct and compare hominin ecospaces on a quantitative scale, we set up a reference sample consisting of mammalian communities of 117 national parks in South Asia and Sub-Saharan Africa. The diversity of such communities is assessed by ecological profiling of specialized herbivore taxa. Moreover, datasets on climate and vegetation correlate with the diversity structure of such specialized herbivore communities. Reconstructing the diversity structure of communities at key sites in Pleistocene Southeast Asia permits to infer features of the climatic and vegetation framework associated with different hominin taxa. Our results show that Homo erectus and Homo sapiens did not occupy similar ecospaces. The ecospace of Homo erectus is characterized by comparatively low diversity among frugivorous and folivorous taxa, while obligate grazers are part of the assemblages. Specialized herbivore communities with such a diversity structure occur at present in East Africa, while they are absent in Southeast Asia. In the reference sample, this type of ecospace corresponds to seasonal wetlands. Although Homo sapiens still inhabits this type of environment in Southeast Asia, his ecospace is wider. Homo sapiens is associated with

  19. Differential diagnosis of truly suprasellar space-occupying masses: synopsis of clinical findings, CT, and MRI

    International Nuclear Information System (INIS)

    Reul, J.; Weis, J.; Spetzger, U.; Isensee, C.; Thron, A.

    1995-01-01

    This review demonstrates the features of truly suprasellar masses in modern imaging based on the clinical, CT, and MRI findings of 42 patients with suprasellar masses in correlation to the histologic findings. The radiologic examinations were evaluated retrospectively to determine if diagnosis can be made based on specific imaging patterns. The most frequent clinical findings of space-occupying suprasellar masses were visual disturbances, diabetes insipidus, and symptoms and signs of occlusive hydrocephalus. There were no clinical features specific for any of the observed masses. Craniopharyngiomas were the most frequent tumors. They appeared in two different forms, as cystic and as solid enhancing masses. The cystic tumors could not be differentiated from cystic hamartomas or cystic gliomas by CT or MRI. The solid craniopharyngiomas were similar to meningiomas and hamartomas. In craniopharyngiomas of adults calcifications were not common. In CT and especially in MRI gliomas were characterized by the diffuse infiltration of the adjacent brain tissue or optic nerve. Except for meningiomas, all lesions were highly variable in appearance, making a reliable characterization by CT and MRI difficult in many cases. However, administration of contrast media in some cases resulted in a better tumor delineation. Compared with unenhanced MRI the enhanced scans did not increase diagnostic efficacy for neoplasms, but were helpful in the differentiation from inflammatory diseases. The MRI technique was superior to CT in demonstrating the anatomic relationships, thus facilitating evaluation of origin and extent of the lesions. The CT technique, of course, was more reliable in the detection of calcifications. Both CT and MRI are not tissue-specific, however, and suprasellar tumors as well as many other neoplasms cannot be classified using only one of these imaging techniques. (orig.)

  20. Well-being and associated factors among adults in the occupied Palestinian territory (oPt).

    Science.gov (United States)

    Harsha, Nouh; Ziq, Luay; Ghandour, Rula; Giacaman, Rita

    2016-08-30

    The World Health Organization (WHO) incorporated well-being into its definition of health in 1948. The significance given to this concept is due to its role in the assessment of people's quality of life and health. Using the WHO Well-being Index, we estimated well-being among adults and identified selected associated factors in the occupied Palestinian territory (oPt) using data obtained from the National Time Use Survey conducted by the Palestinian Central Bureau of Statistics (PCBS) 2012-2013 on a representative sample of persons living in the West Bank and Gaza Strip. Univariate and bivariate analyses were conducted among participants 18 years old and above. Multivariate analysis (Regression) was performed with factors found significant in cross-tabulations, using SPSS® version 20. Overall, 33.8 % (2395) of respondents reported low levels of well-being (ill-being). Neither age, nor sex, nor region were found significant in regression analysis. People who were married, working 15 h or more, with a higher standard of living, who reported participating in community, cultural, and social events, or in religious activities reported high levels of well-being. Those who reported regularly following the mass media, or living in Palestinian refugee camps reported low levels of wellbeing. Overall, about one-third of adult Palestinians reported low levels of well-being (ill-being), a finding which in itself requires attention. Marriage, employment, high living standards, community participation, and religious activities were found to be protective against ill-being. Further investigations are required to determine additional causes of ill-being in the oPt, taking into consideration the possible effects of chronic exposure to political violence on subjective well-being.

  1. DISCOURSE, REFERENCIATION AND CONSTRUCTION OF POLITICAL IDENTITY: THE CASE OF OCCUPY WALL STREET

    Directory of Open Access Journals (Sweden)

    Thaysa Maria Braide de Moraes Cavalcante

    2016-12-01

    Full Text Available This article aims to undertake an analysis of identity construction of the Occupy Wall Street (OWS, North American movement that opposed the financial policy of capitalism and, consequently, the strong influence of the capital of the State. Thus, we aim to answer the question of how does the discursive construction of identity of this object of discourse, from the referential strategies mobilized in the text of the Statement of Autonomy, document approved by the General Assembly of movement. Our theoretical and methodological support consists of a link between the theory of discourse, the political scientist Ernesto Laclau (1990, 2011; LACLAU; MOUFFE, 2001 – especially his remarks about the relationship between discourse, antagonism and construction of political identities through an equivalence of logic –, and studies of referentiation from the perspective of authors such as Apothéloz e Reichler-Béguelin (1995, Koch (2005, 2015, Marcuschi (2007 e Ciulla e Silva (2008. Using as textual analysis category anaphoric expressions – without neglecting other elements, like some deictics, that interfere in the construction process of the discourse object in question – we attention to the fact that this construction sets the OWS as what Laclau calls empty significant whose identity is carved through the formation and expansion of a chain of equivalence, which is established from an antagonistic relationship. Finally, we discuss some issues concerning this identity construction mode in order to face the language not only as a way of materialization of social tensions but as the privileged place of social struggles brought about by these tensions.

  2. Potential 'ecological traps' of restored landscapes: koalas Phascolarctos cinereus re-occupy a rehabilitated mine site.

    Science.gov (United States)

    Cristescu, Romane H; Banks, Peter B; Carrick, Frank N; Frère, Céline

    2013-01-01

    With progressively increasing anthropogenic habitat disturbances, restoration of impacted landscapes is becoming a critical element of biodiversity conservation. Evaluation of success in restoration ecology rarely includes faunal components, usually only encompassing abiotic and floral components of the ecosystems. Even when fauna is explicitly included, it is usually only species presence/absence criteria that are considered. If restoration is to have a positive outcome, however, populations in restored habitats should exhibit comparable survival and reproductive rates to populations found in undisturbed surroundings. If a species recolonises restored areas but later experiences decreased fitness, restored areas could become ecological sinks or traps. We investigated this possibility in a case study of koalas Phascolarctos cinereus occupying rehabilitated mining areas on North Stradbroke Island, Australia. Our holistic approach compared rehabilitated and undisturbed areas on the basis of their vegetation characteristics, of koalas' body condition, roosting trees, diet, as well as predator index. Koalas using rehabilitated areas appeared to be able to access an adequate supply of roosting and fodder trees, were in good condition and had high reproductive output. We did not find any significant differences in predator density between rehabilitated areas and undisturbed surroundings. The results presented in this study showed there was no evidence that the post-mining rehabilitated areas constitute ecological sinks or traps. However, to reach a definitive conclusion as to whether areas rehabilitated post-mining provide at least equivalent habitat to undisturbed locations, additional research could be undertaken to assess foliar nutrient/water/toxin differences and predation risk in rehabilitated areas compared with undisturbed areas. More generally, the evaluation of whether restoration successfully produces a functional ecological community should include criteria

  3. Potential 'ecological traps' of restored landscapes: koalas Phascolarctos cinereus re-occupy a rehabilitated mine site.

    Directory of Open Access Journals (Sweden)

    Romane H Cristescu

    Full Text Available With progressively increasing anthropogenic habitat disturbances, restoration of impacted landscapes is becoming a critical element of biodiversity conservation. Evaluation of success in restoration ecology rarely includes faunal components, usually only encompassing abiotic and floral components of the ecosystems. Even when fauna is explicitly included, it is usually only species presence/absence criteria that are considered. If restoration is to have a positive outcome, however, populations in restored habitats should exhibit comparable survival and reproductive rates to populations found in undisturbed surroundings. If a species recolonises restored areas but later experiences decreased fitness, restored areas could become ecological sinks or traps. We investigated this possibility in a case study of koalas Phascolarctos cinereus occupying rehabilitated mining areas on North Stradbroke Island, Australia. Our holistic approach compared rehabilitated and undisturbed areas on the basis of their vegetation characteristics, of koalas' body condition, roosting trees, diet, as well as predator index. Koalas using rehabilitated areas appeared to be able to access an adequate supply of roosting and fodder trees, were in good condition and had high reproductive output. We did not find any significant differences in predator density between rehabilitated areas and undisturbed surroundings. The results presented in this study showed there was no evidence that the post-mining rehabilitated areas constitute ecological sinks or traps. However, to reach a definitive conclusion as to whether areas rehabilitated post-mining provide at least equivalent habitat to undisturbed locations, additional research could be undertaken to assess foliar nutrient/water/toxin differences and predation risk in rehabilitated areas compared with undisturbed areas. More generally, the evaluation of whether restoration successfully produces a functional ecological community

  4. Plazaz, plaza, Occupy anthropology! Sobre activismos (Ankulegi, 19, de AA.VV.

    Directory of Open Access Journals (Sweden)

    Carlos Diz

    2017-09-01

    Full Text Available Durante décadas, ensayando formas alternativas de relación y convivencia, el movimiento okupa ha enfrentado la crisis residencial y la especulación inmobiliaria ocupando fincas y solares abandonados, viejas fabricas, casas vacias, bloques de viviendas, etc. Con cada una de estas ocupaciones decian «liberar» y «recuperar» el espacio, retirandolo del circuito especulativo, priorizando el valor de uso sobre el valor de cambio y abriéndolo para la sociedad, organizando encuentros y actividades.En mayo de 2011, de una manera jovial, rebelde e imaginativa, decenas de acampadas se instalaron de pronto por todo el Estado espanol. Al inicio, en algunas, se veian banderas de Tunez y Egipto, en un gesto de solidaridad con el que se hacia explicita la influencia que la llamada «Primavera Arabe» —iniciada a finales de 2010 en un contexto muy distinto— habia tenido en la puesta en escena de las acampadas espanolas. Durante semanas, los centros urbanos fueron también, a su manera, ocupados. Conocedores de la deriva neoliberal de la urbe contemporanea, los jóvenes en las plazas sabian que la ciudad entera se hallaba ahora sujeta a procesos de especulación y empresarialización, y que ocupar su centro era una forma de reapropiarsela y reimaginarsela. En los meses siguientes, este gesto siguió viajando por distintos paises, llegando al otro lado del Atlantico; tras ocupar Wall Street —o mas bien el Zuccotti Park de Lower Manhattan—, la ola de indignación se extendió por el continente norteamericano con el movimiento Occupy.

  5. Heat loss may explain bill size differences between birds occupying different habitats.

    Directory of Open Access Journals (Sweden)

    Russell Greenberg

    Full Text Available Research on variation in bill morphology has focused on the role of diet. Bills have other functions, however, including a role in heat and water balance. The role of the bill in heat loss may be particularly important in birds where water is limiting. Song sparrows localized in coastal dunes and salt marsh edge (Melospiza melodia atlantica are similar in size to, but have bills with a 17% greater surface area than, those that live in mesic habitats (M. m. melodia, a pattern shared with other coastal sparrows. We tested the hypotheses that sparrows can use their bills to dissipate "dry" heat, and that heat loss from the bill is higher in M. m. atlantica than M. m. melodia, which would indicate a role of heat loss and water conservation in selection for bill size.Bill, tarsus, and body surface temperatures were measured using thermal imaging of sparrows exposed to temperatures from 15-37°C and combined with surface area and physical modeling to estimate the contribution of each body part to total heat loss. Song sparrow bills averaged 5-10°C hotter than ambient. The bill of M. m atlantica dissipated up to 33% more heat and 38% greater proportion of total heat than that of M. m. melodia. This could potentially reduce water loss requirements by approximately 7.7%.This >30% higher heat loss in the bill of M. m. atlantica is independent of evaporative water loss and thus could play an important role in the water balance of sparrows occupying the hot and exposed dune/salt marsh environments during the summer. Heat loss capacity and water conservation could play an important role in the selection for bill size differences between bird populations and should be considered along with trophic adaptations when studying variation in bill size.

  6. Clinical analysis and follow-up of 191 cases of lacrimal gland occupying lesions

    Directory of Open Access Journals (Sweden)

    Peng-Peng Wu

    2017-02-01

    Full Text Available AIM: To investigate the clinical characteristics and follow-up of 191 patients with lacrimal glandoccupying lesions. METHODS: We selected 191 patients(221 eyeswith lacrimal gland occupancy from January 2011 to August 2015. All patients underwent lacrimal gland tumor removal and were followed up for 1a. RESULTS: In the 191 patients(221 eyes, 44 were male(49 eyesand 147 were female(172 eyes. There were inflammatory lesions in 171 eyes, constituted by IgG4 sclerosing dacryocystitis 66 eyes, 27 eyes of chronic lacrimal gland, lacrimal gland prolapse with inflammatory enlargement 54 eyes, Grave's disease in 24 eyes; 16 eyes of lymphoid hyperplastic lesions, constituted by malignant lymphoma in 6 eyes, benign lymphoid hyperplasia in 10 eyes; epithelial lesions in 34 eyes, constituted by pleomorphic adenoma in 26 eyes, 2 eyes of pleomorphic adenocarcinoma, adenoid cystic carcinoma in 3 eyes, 3 eyes of adenocarcinoma. Lacrimal glandoccupying lesions with IgG4 sclerosing dacryocystitis, lacrimal gland prolapse associated with inflammatory enlargement were the most common, of which 159 eyes of Han, Uighur 36 eyes, Kazak 16 eyes, 10 eyes of Mongolian. After surgery, mainly symptoms were dry eye, crying with no tears, with bilateral lacrimal gland removed significantly, but the local use of artificial tears can ease those symptoms with no serious adverse reactions. CONCLUSION: History and imaging characteristics of lacrimal gland-occupying lesions give a great help to the diagnosis and differential diagnosis. In Xinjiang region, lacrimal gland, with non-epithelial lesions is the most common, followed by epithelial lesions, occurred in the Han, Uighur patients, and rare occurred in other ethnic. Dry eye after surgery and crying with no tears are the main symptoms. Patients with short course of disease and dry eye tend to delay the removal of patients.

  7. Lowest-energy cage structures of medium-sized (ZnO){sub n} clusters with n = 15 − 24

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Lingli; Sai, Linwei [School of Mathematical Sciences, Dalian University of Technology, Dalian 116024, China and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024 (China); Zhao, Jijun, E-mail: zhaojj@dlut.edu.cn [College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China and Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024 (China); Qiu, Ruifeng [School of Mathematical Sciences, Dalian University of Technology, Dalian 116024 (China)

    2015-01-22

    Fullerene-like cage structures of medium-sized (ZnO){sub n} clusters with n = 15 − 24 were generated by spiral algorithm and optimized using density functional theory calculations. Most of these lowest-energy cage structures contain only four-membered and six-membered rings, whereas eight-membered rings were found in the lowest-energy cages of (ZnO){sub n} (n = 19, 20, 23, 24). Our best cage configurations either reproduce or prevail the previously reported ones. The size-dependent electronic properties were also discussed.

  8. A hybridized membrane-botanical biofilter for improving air quality in occupied spaces

    Science.gov (United States)

    Llewellyn, David; Darlington, Alan; van Ras, Niels; Kraakman, Bart; Dixon, Mike

    Botanical biofilters have been shown to be effective in improving indoor air quality through the removal of complex mixtures of gaseous contaminants typically found in human-occupied environments. Traditional, botanical biofilters have been comprised of plants rooted into a thin and highly porous synthetic medium that is hung on vertical surfaces. Water flows from the top of the biofilter and air is drawn horizontally through the rooting medium. These botanical biofilters have been successfully marketed in office and institutional settings. They operate efficiently, with adequate contaminant removal and little maintenance for many years. Depending on climate and outdoor air quality, botanical biofiltration can substantially reduce costs associated with ventilation of stale indoor air. However, there are several limitations that continue to inhibit widespread acceptance: 1. Current designs are architecturally limiting and inefficient at capturing ambient light 2. These biofilters can add significant amounts of humidity to an indoor space. This water loss also leads to a rapid accumulation of dissolved salts; reducing biofilter health and performance 3. There is the perception of potentially actively introducing harmful bioaerosols into the air stream 4. Design and practical limitations inhibit the entrance of this technology into the lucrative residential marketplace This paper describes the hybridization of membrane and botanical biofiltration technologies by incorporating a membrane array into the rootzone of a conventional interior planting. This technology has the potential for addressing all of the above limitations, expanding the range of indoor settings where botanical biofiltration can be applied. This technology was developed as the CSA-funded Canadian component an ESA-MAP project entitled: "Biological airfilter for air quality control of life support systems in manned space craft and other closed environments", A0-99-LSS-019. While the project addressed a

  9. Total solar eclipse of 16 February 1980 and the vertical profiles of atmospheric parameters in the lowest 200M

    Digital Repository Service at National Institute of Oceanography (India)

    RameshBabu, V.; Sastry, J.S.

    Vertical profiles of air temperature, wind and humidity at Raichur (16 degrees 12'N and 77 degrees 21'E) in the lowest 200m of the atmosphere are presented for the period 15-18 February 1980. The effect of the total solar eclipse, on 16 February...

  10. Lowest-order corrections to the RPA polarizability and GW self-energy of a semiconducting wire

    NARCIS (Netherlands)

    Groot, de H.J.; Ummels, R.T.M.; Bobbert, P.A.; van Haeringen, W.

    1996-01-01

    We present the results of the addition of lowest-order vertex and self-consistency corrections to the RPA polarizability and the GW self-energy for a semiconducting wire. It is found that, when starting from a local density approximation zeroth-order Green function and systematically including these

  11. Time-resolved resonance raman spectrum of all-trans-diphenylbutadiene in the lowest excited singlet state

    DEFF Research Database (Denmark)

    Wilbrandt, Robert Walter; Jensen, Niels-Henrik; Langkilde, F.W.

    1984-01-01

    The resonance Raman spectrwn of all-trans-diphenylbutadiene in its lowest excited S1 state excited in resonance with the S1 → Sn absorption band at 650 nm in non-polar solvents is reported. Three vibrational bands at 1572, 1481 and 1165 cm−1 are observed. A possible assignment of the the 1481 cm−...

  12. Motivated for Leisure in the Future: A Person-Centred Longitudinal Study in the Lowest Level of Secondary Education

    Science.gov (United States)

    Van der Veen, Ineke; Peetsma, Thea

    2011-01-01

    Long-term future time perspective on leisure has been found to relate negatively to school effort. This was studied further by recognizing types of students based on developments in long-term leisure perspectives and comparing their development in motivation and academic achievement. Around 1200 12-13 year old students attending the lowest level…

  13. Millimeter-wave and Submillimeter-wave Spectra of Aminoacetonitrile in the Three Lowest Vibrational Excited States

    Energy Technology Data Exchange (ETDEWEB)

    Esposti, Claudio Degli; Dore, Luca; Melosso, Mattia [Dipartimento di Chimica “Giacomo Ciamician”, Università di Bologna, via Selmi 2, I-40126 Bologna (Italy); Kobayashi, Kaori [Department of Physics, Faculty of Science, University of Toyama, 3190 Gofuku, Toyama 930-8555 (Japan); Fujita, Chiho; Ozeki, Hiroyuki, E-mail: ozeki@env.sci.toho-u.ac.jp [Department of Environmental Science, Faculty of Science, Toho University, 2-2-1 Miyama, Funabashi, 274-8510 (Japan)

    2017-06-01

    It is important to study possible precursors of amino acids such as glycine to enable future searches in interstellar space. Aminoacetonitrile (NH{sub 2}CH{sub 2}CN) is one of the most feasible molecules for this purpose. This molecule was already detected toward Sgr B2(N). Aminoacetonitrile has a few low-lying vibrational excited states, and transitions within these states may be found in space. In this study, the pure-rotational transitions in the three lowest vibrational states in the 80–450 GHz range have been assigned and analyzed. It was found to be very important to include Coriolis coupling between the two lowest vibrational fundamentals, while the third one was unperturbed. The partition function was evaluated considering these new results.

  14. Computer simulation of 2D grain growth using a cellular automata model based on the lowest energy principle

    International Nuclear Information System (INIS)

    He Yizhu; Ding Hanlin; Liu Liufa; Shin, Keesam

    2006-01-01

    The morphology, topology and kinetics of normal grain growth in two-dimension were studied by computer simulation using a cellular automata (Canada) model based on the lowest energy principle. The thermodynamic energy that follows Maxwell-Boltzmann statistics has been introduced into this model for the calculation of energy change. The transition that can reduce the system energy to the lowest level is chosen to occur when there is more than one possible transition direction. The simulation results show that the kinetics of normal grain growth follows the Burke equation with the growth exponent m = 2. The analysis of topology further indicates that normal grain growth can be simulated fairly well by the present CA model. The vanishing of grains with different number of sides is discussed in the simulation

  15. Lowest excited-state impurity binding energy in InGaN/GaN parabolic QWW: magnetic field effect

    International Nuclear Information System (INIS)

    Haddou El Ghazi; Anouar Jorio; Izeddine Zorkani

    2013-01-01

    In this paper, we have investigated the magnetic field effect on the lowest excited-state binding energy of hydrogenic shallow-donor impurity in wurtzite (In,Ga)N/GaN parabolic transversal-section quantum-well wire (PQWW) using the finite-difference method within the quasi-one-dimensional effective potential model. The calculations are performed within the framework of the effective mass approximation. A cylindrical QWW effective radius is taken into account to describe the lateral confinement strength. The numerical results show that: (i) the probability density is the largest on a circularity whose radius is the effective radius and (ii) the lowest excited-state binding energy is the largest when an impurity is located on this circularity while it starts to decrease as the impurity is away from the circularity. (author)

  16. People in sub-Saharan Africa rate their health and health care among the lowest in the world.

    Science.gov (United States)

    Deaton, Angus S; Tortora, Robert

    2015-03-01

    The health of people in sub-Saharan Africa is a major global concern. However, data are weak, and little is known about how people in the region perceive their health or their health care. We used data from the Gallup World Poll in 2012 to document sub-Saharan Africans' perceived health status, their satisfaction with health care, their contact with medical professionals, and the priority they attach to health care. In comparison to other regions of the world, sub-Saharan Africa has the lowest ratings for well-being and the lowest satisfaction with health care. It also has the second-lowest perception of personal health, after only the former Soviet Union and its Eastern European satellites. HIV prevalence is positively correlated with perceived improvements in health care in countries with high prevalence. This is consistent with an improvement in at least some health care services as a result of the largely aid-funded rollout of antiretroviral treatment. Even so, sub-Saharan Africans do not prioritize health care as a matter of policy, although donors are increasingly shifting their aid efforts in the region toward health. Project HOPE—The People-to-People Health Foundation, Inc.

  17. Electronic structure and molecular orbital study of hole-transport material triphenylamine derivatives

    International Nuclear Information System (INIS)

    Wang, B.-C.; Liao, H.-R.; Chang, J.-C.; Chen Likey; Yeh, J.-T.

    2007-01-01

    Recently, triphenylamine (TPA), 4,4'-bis(phenyl-m-tolylamino)biphenyl (TPD), 4,4'-bis(1-naphthylphenylamino)biphenyl (NPB) and their derivatives are widely used in the organic light-emitting diode (OLED) devices as a hole-transporting material (HTM) layer. We have optimized twenty different structures of HTM materials by using density functional theory (DFT), B3LYP/6-31G method. All these different structures contain mono-amine and diamine TPA derivatives. The energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) along with molecular orbitals for these HTMs are also determined. We have found that the central amine nitrogen atom and the phenyl ring, which is next to the central amine nitrogen atom, show significant contribution to the HOMO and LUMO, respectively. The sum of the calculated bond angles (α+β+γ) of the central amine nitrogen atom has been applied to describe the bonding and the energy difference for HOMO and LUMO in these TPA derivatives. Electronic structure calculations have been performed for these TPA derivatives. Again, the LCAO-MO patterns of HOMO and LUMO levels of these derivatives are used to investigate their electron density. A series of electron-transporting steps are predicted for these compounds employing these calculated results

  18. The Limits of Decolonization: American Occupiers and the “Korean Problem” in Japan, 1945-1948

    Directory of Open Access Journals (Sweden)

    Matthew R. Augustine

    2017-02-01

    Full Text Available Korean and Japanese officials have never engaged in direct negotiations to reach a postcolonial settlement, unlike what followed the breakup of many European colonies. Instead, the problem of how to dissolve Japanese colonialism was indirectly addressed by external mediators; namely, US occupation administrations in Korea and Japan after World War II. Examining the history of third-party decolonization must therefore take into consideration how this process was initially mediated between the new American occupiers in the region. In order to understand how decolonization was compromised in part by evolving and competing American occupation policies, this article examines three interrelated issues that greatly affected Koreans in occupied Japan who found themselves displaced by the sudden collapse of the Japanese empire: repatriation, restitution, and nationality. The extent to which American occupation authorities in Korea and Japan jointly engaged in each of these critical issues vividly illustrates the limits of decolonization.

  19. 31phosphorus spectroscopy of space-occupying lesions of the salivary glands. Clinic results and differential diagnosis

    International Nuclear Information System (INIS)

    Vogl, T.J.; Dadashi, A.; Jassoy, A.; Becker, C.; Reimann, V.; Lissner, J.

    1993-01-01

    In a prospective study, 15 normals and 20 patients with space-occupying lesions of the salivary glands were examined by MRT images and by in vivo 31 phosphorus spectroscopy. The spectra of malignant tumours showed a significant increase in concentration of phosphomonoesters, phosphodiesters and inorganic phosphates when compared with normals. In addition there was an enormous reduction in creatine phosphates. Increased pH values and marked increase in concentration of inorganic phosphates correlated with poorly vascularised necrotic tumour segments. Concentrations of ATP and PCr were similar to normal muscle tissue. High concentrations of PME and PDE correlated directly with the proliferation of tumour cells and were an important marker for the bioenergy and phospholipid metabolism of the growing tumour. Standardised in vivo 31 phosphorus spectroscopy of space-occupying lesions of the salivary glands provides noninvasive prognostic information on the type and behaviour of the lesion and is complementary to clinical and histological findings. (orig.) [de

  20. Ground-state energies and highest occupied eigenvalues of atoms in exchange-only density-functional theory

    Science.gov (United States)

    Li, Yan; Harbola, Manoj K.; Krieger, J. B.; Sahni, Viraht

    1989-11-01

    The exchange-correlation potential of the Kohn-Sham density-functional theory has recently been interpreted as the work required to move an electron against the electric field of its Fermi-Coulomb hole charge distribution. In this paper we present self-consistent results for ground-state total energies and highest occupied eigenvalues of closed subshell atoms as obtained by this formalism in the exchange-only approximation. The total energies, which are an upper bound, lie within 50 ppm of Hartree-Fock theory for atoms heavier than Be. The highest occupied eigenvalues, as a consequence of this interpretation, approximate well the experimental ionization potentials. In addition, the self-consistently calculated exchange potentials are very close to those of Talman and co-workers [J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976); K. Aashamar, T. M. Luke, and J. D. Talman, At. Data Nucl. Data Tables 22, 443 (1978)].

  1. Molecular Docking Studies of Marine Diterpenes as Inhibitors of Wild-Type and Mutants HIV-1 Reverse Transcriptase

    Directory of Open Access Journals (Sweden)

    Alessandra M. T. de Souza

    2013-10-01

    Full Text Available AIDS is a pandemic responsible for more than 35 million deaths. The emergence of resistant mutations due to drug use is the biggest cause of treatment failure. Marine organisms are sources of different molecules, some of which offer promising HIV-1 reverse transcriptase (RT inhibitory activity, such as the diterpenes dolabelladienotriol (THD, IC50 = 16.5 µM, (6R-6-hydroxydichotoma-3,14-diene-1,17-dial (HDD, IC50 = 10 µM and (6R-6-acetoxydichotoma-3,14-diene-1,17-dial (ADD, IC50 = 35 µM, isolated from a brown algae of the genus Dictyota, showing low toxicity. In this work, we evaluated the structure-activity relationship (SAR of THD, HDD and ADD as anti HIV-1 RT, using a molecular modeling approach. The analyses of stereoelectronic parameters revealed a direct relationship between activity and HOMO (Highest Occupied Molecular Orbital-LUMO (Lowest Unoccupied Molecular Orbital gap (ELUMO–EHOMO, where antiviral profile increases with larger HOMO-LUMO gap values. We also performed molecular docking studies of THD into HIV-1 RT wild-type and 12 different mutants, which showed a seahorse conformation, hydrophobic interactions and hydrogen bonds with important residues of the binding pocket. Based on in vitro experiments and docking studies, we demonstrated that mutations have little influence in positioning and interactions of THD. Following a rational drug design, we suggest a modification of THD to improve its biological activity.

  2. The use of phase sequence image sets to reconstruct the total volume occupied by a mobile lung tumor

    International Nuclear Information System (INIS)

    Gagne, Isabelle M.; Robinson, Don M.; Halperin, Ross; Roa, Wilson

    2005-01-01

    The use of phase sequence image (PSI) sets to reveal the total volume occupied by a mobile target is presented. Isocontrast composite clinical target volumes (CCTVs) may be constructed from PSI sets in order to reveal the total volume occupied by a mobile target during the course of its travel. The ability of the CCTV technique to properly account for target motion is demonstrated by comparison to contours of the true total volume occupied (TVO) for a number of experimental phantom geometries. Finally, using real patient data, the clinical utility of the CCTV technique to properly account for internal tumor motion while minimizing the volume of healthy lung tissue irradiated is assessed by comparison to the standard approach of applying safety margins. Results of the phantom study reveal that CCTV cross sections constructed at the 20% isocontrast level yield good agreement with the total cross sections (TXO) of mobile targets. These CCTVs conform well to the TVOs of the moving targets examined whereby the addition of small uniform margins ensures complete circumscription of the TVO with the inclusion of minimal amounts of surrounding external volumes. The CCTV technique is seen to be clearly superior to the common practice of the addition of safety margins to individual CTV contours in order to account for internal target motion. Margins required with the CCTV technique are eight to ten times smaller than those required with individual CTVs

  3. Surgical decompression for space-occupying cerebral infarction: outcomes at 3 years in the randomized HAMLET trial.

    Science.gov (United States)

    Geurts, Marjolein; van der Worp, H Bart; Kappelle, L Jaap; Amelink, G Johan; Algra, Ale; Hofmeijer, Jeannette

    2013-09-01

    We assessed whether the effects of surgical decompression for space-occupying hemispheric infarction, observed at 1 year, are sustained at 3 years. Patients with space-occupying hemispheric infarction, who were enrolled in the Hemicraniectomy After Middle cerebral artery infarction with Life-threatening Edema Trial within 4 days after stroke onset, were followed up at 3 years. Outcome measures included functional outcome (modified Rankin Scale), death, quality of life, and place of residence. Poor functional outcome was defined as modified Rankin Scale >3. Of 64 included patients, 32 were randomized to decompressive surgery and 32 to best medical treatment. Just as at 1 year, surgery had no effect on the risk of poor functional outcome at 3 years (absolute risk reduction, 1%; 95% confidence interval, -21 to 22), but it reduced case fatality (absolute risk reduction, 37%; 95% confidence interval, 14-60). Sixteen surgically treated patients and 8 controls lived at home (absolute risk reduction, 27%; 95% confidence interval, 4-50). Quality of life improved between 1 and 3 years in patients treated with surgery. In patients with space-occupying hemispheric infarction, the effects of decompressive surgery on case fatality and functional outcome observed at 1 year are sustained at 3 years. http://www.controlled-trials.com. Unique identifier: ISRCTN94237756.

  4. Molecular Structure, Spectroscopic and DFT Computational Studies of Arylidene-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H-trione

    Directory of Open Access Journals (Sweden)

    Assem Barakat

    2016-09-01

    Full Text Available Reaction of barbituric acid derivatives and di-substituted benzaldehyde in water afforded arylidene-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H-trione derivatives (1 and 2. The one step reaction proceeded efficiently, smoothly, and in excellent yield. The arylidene compounds were characterized by spectrophotometric tools plus X-ray single crystal diffraction technique. Quantum chemical calculations were performed using the DFT/B3LYP method to optimize the structure of the two isomers (1 and 2 in the gas phase. The optimized structures were found to agree well with the experimental X-ray structure data. The highest occupied (HOMO and lowest unoccupied (LUMO frontier molecular orbitals analyses were performed and the atomic charges were calculated using natural populationanalysis.

  5. A hepatic protein, fetuin-A, occupies a protective role in lethal systemic inflammation.

    Directory of Open Access Journals (Sweden)

    Wei Li

    2011-02-01

    Full Text Available A liver-derived protein, fetuin-A, was first purified from calf fetal serum in 1944, but its potential role in lethal systemic inflammation was previously unknown. This study aims to delineate the molecular mechanisms underlying the regulation of hepatic fetuin-A expression during lethal systemic inflammation (LSI, and investigated whether alterations of fetuin-A levels affect animal survival, and influence systemic accumulation of a late mediator, HMGB1.LSI was induced by endotoxemia or cecal ligation and puncture (CLP in fetuin-A knock-out or wild-type mice, and animal survival rates were compared. Murine peritoneal macrophages were challenged with exogenous (endotoxin or endogenous (IFN-γ stimuli in the absence or presence of fetuin-A, and HMGB1 expression and release was assessed. Circulating fetuin-A levels were decreased in a time-dependent manner, starting between 26 h, reaching a nadir around 24-48 h, and returning towards base-line approximately 72 h post onset of endotoxemia or sepsis. These dynamic changes were mirrored by an early cytokine IFN-γ-mediated inhibition (up to 50-70% of hepatic fetuin-A expression. Disruption of fetuin-A expression rendered animals more susceptible to LSI, whereas supplementation of fetuin-A (20-100 mg/kg dose-dependently increased animal survival rates. The protection was associated with a significant reduction in systemic HMGB1 accumulation in vivo, and parallel inhibition of IFN-γ- or LPS-induced HMGB1 release in vitro.These experimental data suggest that fetuin-A is protective against lethal systemic inflammation partly by inhibiting active HMGB1 release.

  6. The optimal value of BMI for the lowest risk of osteoporosis in postmenopausal women aged 40-88 years.

    Science.gov (United States)

    Skrzek, A; Kozieł, S; Ignasiak, Z

    2014-06-01

    The aim of this paper is to establish the optimal values of the body mass index (BMI) which would indicate the most favourable preservation of the bone mineral density in postmenopausal women. The material consists of the data of 369 healthy women aged between 40 and 88 years (mean age 67.84, SD=6.70) inhabitants of Wrocław, which were followed up between 2001 and 2006. The absolute measure of bone mineral density (BMD) of the femoral neck was assessed using dual energy X-ray absorptiometry (DEXA), expressed in g/(100mm(2)) and was transformed to T-score values. According to the value of BMI, the women were divided into eight groups, the reference group with value between 18.0 and 21.9kg/m(2) and seven other groups beginning with the value 22.0 with a 2-point interval. Postmenopausal status was defined according to the occurrence of menstruation within the last 360 days. The women with osteopenia and osteoporosis were pooled together and comprised the risk group, whereas the other women comprised the normal group (T-score values above -1.0). The adjusted odds ratio showed the highest value for intervals between 24.0 and 25.9 units of BMI, and the lowest value for interval 26.0-27.9 units of BMI. The Youden index showed the lowest value in the 26.0-27.9BMI kg/m(2) interval. For our sample the optimal value of BMI, with the lowest risk of osteopenia and/or osteoporosis was the value of 26.9kg/m(2). A further increase of BMI does not result in a favourable effect on the bones, it rather intensifies negative phenomena in the body resulting in the onset of many diseases. Copyright © 2014. Published by Elsevier GmbH.

  7. Electron mobility on the surface of liquid Helium: influence of surface level atoms and depopulation of lowest subbands

    International Nuclear Information System (INIS)

    Grigoriev, P. D.; Dyugaev, A. M.; Lebedeva, E. V.

    2008-01-01

    The temperature dependence of electron mobility is examined. We calculate the contribution to the electron scattering rate from the surface level atoms (SLAs), proposed in [10]. This contribution is substantial at low temperatures T < 0.5, when the He vapor concentration is exponentially small. We also study the effect of depopulation of the lowest energy subband, which leads to an increase in the electron mobility at high temperature. The results explain certain long-standing discrepancies between the existing theory and experiment on electron mobility on the surface of liquid helium

  8. The constraint for the lowest Landau level and the effective field theory approach for the fractional quantum hall system

    International Nuclear Information System (INIS)

    Ma Zhongshui; Su Zhaobin.

    1992-09-01

    By applying the Dirac quantization method, we build the constraint that all electrons are in the lowest Landau level into the Chern-Simons field theory approach for the fractional quantum Hall system and show that the constraint can be transmuted from hierarchy to hierarchy. For a finite system, we derive that the action for each hierarchy can be split into two parts: a surface part provides the action for the edge excitations while the remaining part is precisely the bulk action for the next hierarchy. An the action for the edge could be decoupled from the bulk only at the hierarchy filling. (author). 16 refs

  9. Criterion 1: Conservation of biological diversity - Indicator 8: The number of forest dependent species that occupy a small portion of their former range

    Science.gov (United States)

    Curtis H. Flather; Carolyn Hull Sieg; Michael S. Knowles; Jason McNees

    2003-01-01

    This indicator measures the portion of a species' historical distribution that is currently occupied as a surrogate measure of genetic diversity. Based on data for 1,642 terrestrial animals associated with forests, most species (88 percent) were found to fully occupy their historic range - at least as measured by coarse state-level occurrence patterns. Of the 193...

  10. Electronic properties of organic monolayers and molecular devices

    Indian Academy of Sciences (India)

    These devices exhibit a marked current–voltage rectification behavior due to resonant transport between the Si conduction band and the molecule highest occupied molecular orbital of the molecule. We discuss the role of metal Fermi level pinning in the current–voltage behavior of these molecular junctions. We also ...

  11. Patterns of surface burrow plugging in a colony of black-tailed prairie dogs occupied by black-footed ferrets

    Science.gov (United States)

    Eads, David E.; Biggins, Dean E.

    2012-01-01

    Black-tailed prairie dogs (Cynomys ludovicianus) can surface-plug openings to a burrow occupied by a black-footed ferret (Mustela nigripes). At a coarse scale, surface plugs are more common in colonies of prairie dogs occupied by ferrets than in colonies without ferrets. However, little is known about spatial and temporal patterns of surface plugging in a colony occupied by ferrets. In a 452-ha colony of black-tailed prairie dogs in South Dakota, we sampled burrow openings for surface plugs and related those data to locations of ferrets observed during spotlight surveys. Of 67,574 burrow openings in the colony between June and September 2007, 3.7% were plugged. In a colony-wide grid of 80 m × 80 m cells, the occurrence of surface plugging (≥1 opening plugged) was greater in cells used by ferrets (93.3% of cells) than in cells not observably used by ferrets (70.6%). Rates of surface plugging (percentages of openings plugged) were significantly higher in cells used by ferrets (median = 3.7%) than in cells without known ferret use (median = 3.2%). Also, numbers of ferret locations in cells correlated positively with numbers of mapped surface plugs in the cells. To investigate surface plugging at finer temporal and spatial scales, we compared rates of surface plugging in 20-m-radius circle-plots centered on ferret locations and in random plots 1–4 days after observing a ferret (Jun–Oct 2007 and 2008). Rates of surface plugging were greater in ferret-plots (median = 12.0%) than in random plots (median = 0%). For prairie dogs and their associates, the implications of surface plugging could be numerous. For instance, ferrets must dig to exit or enter plugged burrows (suggesting energetic costs), and surface plugs might influence microclimates in burrows and consequently influence species that cannot excavate soil (e.g., fleas that transmit the plague bacterium Yersinia pestis).

  12. Novel approach for evaluation of air change rate in naturally ventilated occupied spaces based on metabolic CO2 time variation

    DEFF Research Database (Denmark)

    Melikov, Arsen Krikor; Markov, Detelin G.

    2014-01-01

    IAQ in many residential buildings relies on non-organized natural ventilation. Accurate evaluation of air change rate (ACR) in this situation is difficult due to the nature of the phenomenon - intermittent infiltration-exfiltration periods of mass exchange between the room air and the outdoor air...... at low rate. This paper describes a new approach for ACR evaluation in naturally ventilated occupied spaces. Actual metabolic CO2 time variation record in an interval of time is compared with the computed variation of metabolic CO2 for the same time interval under reference conditions: sleeping occupants...

  13. The Gas-Surface Interaction of a Human-Occupied Spacecraft with a Near-Earth Object

    Science.gov (United States)

    Farrell, W. M.; Hurley, D. M.; Poston, M. J.; Zimmerman, M. I.; Orlando, T. M.; Hibbitts, C. A.; Killen, R. M.

    2016-01-01

    NASA's asteroid redirect mission (ARM) will feature an encounter of the human-occupied Orion spacecraft with a portion of a near- Earth asteroid (NEA) previously placed in orbit about the Moon by a capture spacecraft. Applying a shuttle analog, we suggest that the Orion spacecraft should have a dominant local water exosphere, and that molecules from this exosphere can adsorb onto the NEA. The amount of adsorbed water is a function of the defect content of the NEA surface, with retention of shuttle-like water levels on the asteroid at 10(exp 15) H2O's/m2 for space weathered regolith at T approximately 300 K.

  14. Measuring Dark Molecular Gas

    Science.gov (United States)

    Li, Di; Heiles, Carl E.

    2017-01-01

    It is now well known that a substantial fraction of Galactic molecular gas cannot be traced by CO emission. The thus dubbed CO dark molecular gas (DMG) occupy a large volume of ISM with intermediate extinction, where CO is either not self-shielded and/or subthermally excited. We explore the utilities of simple hydrides, such OH, CH, etc., in tracing DMG. We mapped and modeled the transition zone cross a cloud boundary and derived emperical OH abundance and DMG distribution formulae. We also obtained absorption measurements of various species using Arecibo, VLA, ATCA, and ALMA. The absorption technique has the potential to provide systematic quantification of DMG in the next few years.

  15. Extra-large pore zeolite (ITQ-40) with the lowest framework density containing double four- and double three-rings

    Science.gov (United States)

    Díaz-Cabañas, M. J.; Jiang, J.; Afeworki, M.; Dorset, D. L.; Soled, S. L.; Strohmaier, K. G.

    2010-01-01

    The first zeolite structure (ITQ-40) that contains double four (D4) and double three (D3) member ring secondary building units has been synthesized by introducing Ge and NH4F and working in concentrated synthesis gels. It is the first time that D3-Rs have been observed in a zeolite structure. As was previously analyzed [Brunner GO, Meier, WM (1989) Nature 337:146–147], such a structure has a very low framework density (10.1 T/1,000 Å3). Indeed, ITQ-40 has the lowest framework density ever achieved in oxygen-containing zeolites. Furthermore, it contains large pore openings, i.e., 15-member rings parallel to the [001] hexagonal axis and 16-member ring channels perpendicular to this axis. The results presented here push ahead the possibilities of zeolites for uses in electronics, control delivery of drugs and chemicals, as well as for catalysis. PMID:20660773

  16. Effects of Pop III to PopII transition on the lowest metallicity stars in dwarf galaxies

    Science.gov (United States)

    Zhang, Yimiao; Keres, Dusan; FIRE Team

    2018-01-01

    We examine the effects of the enrichments from Population III (Pop III) stars on the formation and properties of the first generation of the Population II (Pop II) stars. Pop III stars begin to transition towards Pop II stars when the metals dispersed in Pop III supernovae pollute the nearby gas. However, details of this transition are still largely unknown. We use dwarf galaxy simulations from the Feedback In Realistic Environments (FIRE) project to identify the star-forming gas that is likely to be pre-enriched by Pop III supernovae and follow the stars that form in such gas. This pre-enrichment will leave the signature in the lowest metallicity stars that can be used to better constrain the details of the Pop III-to-Pop II transition.

  17. Consistency of the Hamiltonian formulation of the lowest-order effective action of the complete Horava theory

    International Nuclear Information System (INIS)

    Bellorin, Jorge; Restuccia, Alvaro

    2011-01-01

    We perform the Hamiltonian analysis for the lowest-order effective action, up to second order in derivatives, of the complete Horava theory. The model includes the invariant terms that depend on ∂ i lnN proposed by Blas, Pujolas, and Sibiryakov. We show that the algebra of constraints closes. The Hamiltonian constraint is of second-class behavior and it can be regarded as an elliptic partial differential equation for N. The linearized version of this equation is a Poisson equation for N that can be solved consistently. The preservation in time of the Hamiltonian constraint yields an equation that can be consistently solved for a Lagrange multiplier of the theory. The model has six propagating degrees of freedom in the phase space, corresponding to three even physical modes. When compared with the λR model studied by us in a previous paper, it lacks two second-class constraints, which leads to the extra even mode.

  18. Non-mineralized fibrocartilage shows the lowest elastic modulus in the rabbit supraspinatus tendon insertion: measurement with scanning acoustic microscopy.

    Science.gov (United States)

    Sano, Hirotaka; Saijo, Yoshifumi; Kokubun, Shoichi

    2006-01-01

    The acoustic properties of rabbit supraspinatus tendon insertions were measured by scanning acoustic microscopy. After cutting parallel to the supraspinatus tendon fibers, specimens were fixed with 10% neutralized formalin, embedded in paraffin, and sectioned. Both the sound speed and the attenuation constant were measured at the insertion site. The 2-dimensional distribution of the sound speed and that of the attenuation constant were displayed with color-coded scales. The acoustic properties reflected both the histologic architecture and the collagen type. In the tendon proper and the non-mineralized fibrocartilage, the sound speed and attenuation constant gradually decreased as the predominant collagen type changed from I to II. In the mineralized fibrocartilage, they increased markedly with the mineralization of the fibrocartilaginous tissue. These results indicate that the non-mineralized fibrocartilage shows the lowest elastic modulus among 4 zones at the insertion site, which could be interpreted as an adaptation to various types of biomechanical stress.

  19. Lowest lying 2+ and 3- vibrational states in Pb, Sn, and Ni isotopes in relativistic quasiparticle random-phase approximation

    International Nuclear Information System (INIS)

    Ansari, A.; Ring, P.

    2006-01-01

    The excitation energies and electric multipole decay rates of the lowest lying 2 + and 3 - vibrational states in Pb, Sn, and Ni nuclei are calculated following relativistic quasiparticle random-phase approximation formalism based on the relativistic Hartree-Bogoliubov mean field. Two sets of Lagrangian parameters, NL1 and NL3, are used to investigate the effect of the nuclear force. Overall there is good agreement with the available experimental data for a wide range of mass numbers considered here, and the NL3 set seems to be a better choice. However, strictly speaking, these studies point toward the need of a new set of force parameters that could produce more realistic single-particle levels, at least in vicinity of the Fermi surface, of a wide range of nuclear masses

  20. Occupied and unoccupied electronic structures of an L-cysteine film studied by core-absorption and resonant photoelectron spectroscopies

    Science.gov (United States)

    Kamada, M.; Hideshima, T.; Azuma, J.; Yamamoto, I.; Imamura, M.; Takahashi, K.

    2016-04-01

    Unoccupied and occupied electronic structures of an L-cysteine film have been studied by absorption and resonant photoelectron spectroscopies. Core absorptions at S-L, C-K, N-K, and O-K levels indicate that the lower unoccupied states are predominantly composed of oxygen-2p, carbon-2p, and sulfur-4s+3d orbitals, while higher unoccupied states may be attributed dominantly to nitrogen-np (n ≥ 3), oxygen-np (n ≥ 3), and sulfur-ns+md (n ≥ 4, m ≥ 3) orbitals. Resonant photoelectron spectra at S-L23 and O-K levels indicate that the highest occupied state is originated from sulfur-3sp orbitals, while oxygen-2sp orbitals contribute to the deeper valence states. The delocalization lifetimes of the oxygen-1s and sulfur-2p excited states are estimated from a core-hole clock method to be about 9 ± 1 and 125 ± 25 fs, respectively.

  1. Occupied and unoccupied electronic structures of an L-cysteine film studied by core-absorption and resonant photoelectron spectroscopies

    Energy Technology Data Exchange (ETDEWEB)

    Kamada, M., E-mail: kamada@cc.saga-u.ac.jp; Hideshima, T.; Azuma, J.; Yamamoto, I.; Imamura, M.; Takahashi, K. [Synchrotron Light Application Center, Saga University, Honjo 1, Saga 840-8502 (Japan)

    2016-04-15

    Unoccupied and occupied electronic structures of an L-cysteine film have been studied by absorption and resonant photoelectron spectroscopies. Core absorptions at S-L, C-K, N-K, and O-K levels indicate that the lower unoccupied states are predominantly composed of oxygen-2p, carbon-2p, and sulfur-4s+3d orbitals, while higher unoccupied states may be attributed dominantly to nitrogen-np (n ≥ 3), oxygen-np (n ≥ 3), and sulfur-ns+md (n ≥ 4,  m ≥ 3) orbitals. Resonant photoelectron spectra at S-L{sub 23} and O-K levels indicate that the highest occupied state is originated from sulfur-3sp orbitals, while oxygen-2sp orbitals contribute to the deeper valence states. The delocalization lifetimes of the oxygen-1s and sulfur-2p excited states are estimated from a core-hole clock method to be about 9 ± 1 and 125 ± 25 fs, respectively.

  2. Aerial surveys adjusted by ground surveys to estimate area occupied by black-tailed prairie dog colonies

    Science.gov (United States)

    Sidle, John G.; Augustine, David J.; Johnson, Douglas H.; Miller, Sterling D.; Cully, Jack F.; Reading, Richard P.

    2012-01-01

    Aerial surveys using line-intercept methods are one approach to estimate the extent of prairie dog colonies in a large geographic area. Although black-tailed prairie dogs (Cynomys ludovicianus) construct conspicuous mounds at burrow openings, aerial observers have difficulty discriminating between areas with burrows occupied by prairie dogs (colonies) versus areas of uninhabited burrows (uninhabited colony sites). Consequently, aerial line-intercept surveys may overestimate prairie dog colony extent unless adjusted by an on-the-ground inspection of a sample of intercepts. We compared aerial line-intercept surveys conducted over 2 National Grasslands in Colorado, USA, with independent ground-mapping of known black-tailed prairie dog colonies. Aerial line-intercepts adjusted by ground surveys using a single activity category adjustment overestimated colonies by ≥94% on the Comanche National Grassland and ≥58% on the Pawnee National Grassland. We present a ground-survey technique that involves 1) visiting on the ground a subset of aerial intercepts classified as occupied colonies plus a subset of intercepts classified as uninhabited colony sites, and 2) based on these ground observations, recording the proportion of each aerial intercept that intersects a colony and the proportion that intersects an uninhabited colony site. Where line-intercept techniques are applied to aerial surveys or remotely sensed imagery, this method can provide more accurate estimates of black-tailed prairie dog abundance and trends

  3. Impact of Owner-Occupied Property Valuation by Historical Cost on Fixed Assets Value at Bankruptcy Risk

    Directory of Open Access Journals (Sweden)

    Kinga Bauer

    2015-06-01

    Full Text Available Purpose: The purpose of this article is to present the findings of the author’s own studies on the influence of owner-occupied property valuation by historical cost on fixed assets value of entities at risk of bankruptcy. Methodology: As part of the implementation of the study, objective desk research was carried out. Empirical research was carried out on a group of 100 companies on which the courts had declared bankruptcy. The study sample constituted 14% of all bankruptcy cases in 2011 and was a significant representation of the national phenomenon. Findings: The findings indicated that historical cost values of owner-occupied properties in most cases are significantly lower that estimated fair value when business activities continuation is threatened. The historical cost valuation also does not provide useful information about the market value of property, plant and equipment of entities at risk of bankruptcy that do not possess real estate. Research limitations/implications: Information about market value of fixed assets of entities at risk of bankruptcy is essential in making the decision to begin bankruptcy roceedings and estimating the ability to repay debts to creditors. Originality/value: The results are a part of the author’s own study concerning assets valuation when business activities continuation is threatened. The results emphasize the role of fair value estimation of property, plant and equipment when an entity is at risk of bankruptcy.

  4. Comparative magnetic resonance imaging of renal space-occupying lesions with a high and a low field MRI system

    International Nuclear Information System (INIS)

    Gehl, H.B.; Lorch, H.; Amblank, O.B.M.; Engerhoff, B.; Weiss, H.D.

    1998-01-01

    Purpose: A prospective study of the diagnostic accuracy and image quality of two MRI systems in the detection of renal tumors was investigated. Materials and Methods: 34 patients with the clinical suspicion of a space-occupying renal lesion were examined by MRI with a low field (0.2 Tesla magnet) and a high field (1.5 Tesla magnet) for comparison. An 'informed' and a 'blind' observer evaluated all of the MR images. In addition, the signal-to-noise and contrast-to-noise ratios were evaluated as second quality parameters. Results: In 29 cases the results could be compared with a confirmed release diagnosis. Diagnostic accuracy was comparable with both systems (Sensitivity for both observer on LF apparatus: 83%, HF apparatus: 81%) although the signal-to-noise and contrast-to-noise ratios were significantly poorer at low field. Conclusions: The low field system in comparable to the high field MRI for detection and differentiation of renal space-occupying lesions. (orig.) [de

  5. Grid-based Continual Analysis of Molecular Interior for Drug Discovery, QSAR and QSPR.

    Science.gov (United States)

    Potemkin, Andrey V; Grishina, Maria A; Potemkin, Vladimir A

    2017-01-01

    In 1979, R.D.Cramer and M.Milne made a first realization of 3D comparison of molecules by aligning them in space and by mapping their molecular fields to a 3D grid. Further, this approach was developed as the DYLOMMS (Dynamic Lattice- Oriented Molecular Modelling System) approach. In 1984, H.Wold and S.Wold proposed the use of partial least squares (PLS) analysis, instead of principal component analysis, to correlate the field values with biological activities. Then, in 1988, the method which was called CoMFA (Comparative Molecular Field Analysis) was introduced and the appropriate software became commercially available. Since 1988, a lot of 3D QSAR methods, algorithms and their modifications are introduced for solving of virtual drug discovery problems (e.g., CoMSIA, CoMMA, HINT, HASL, GOLPE, GRID, PARM, Raptor, BiS, CiS, ConGO,). All the methods can be divided into two groups (classes):1. Methods studying the exterior of molecules; 2) Methods studying the interior of molecules. A series of grid-based computational technologies for Continual Molecular Interior analysis (CoMIn) are invented in the current paper. The grid-based analysis is fulfilled by means of a lattice construction analogously to many other grid-based methods. The further continual elucidation of molecular structure is performed in various ways. (i) In terms of intermolecular interactions potentials. This can be represented as a superposition of Coulomb, Van der Waals interactions and hydrogen bonds. All the potentials are well known continual functions and their values can be determined in all lattice points for a molecule. (ii) In the terms of quantum functions such as electron density distribution, Laplacian and Hamiltonian of electron density distribution, potential energy distribution, the highest occupied and the lowest unoccupied molecular orbitals distribution and their superposition. To reduce time of calculations using quantum methods based on the first principles, an original quantum

  6. Molecular-level architectural design using benzothiadiazole-based polymers for photovoltaic applications.

    Science.gov (United States)

    Viswanathan, Vinila N; Rao, Arun D; Pandey, Upendra K; Kesavan, Arul Varman; Ramamurthy, Praveen C

    2017-01-01

    A series of low band gap, planar conjugated polymers, P1 (PFDTBT), P2 (PFDTDFBT) and P3 (PFDTTBT), based on fluorene and benzothiadiazole, was synthesized. The effect of fluorine substitution and fused aromatic spacers on the optoelectronic and photovoltaic performance was studied. The polymer, derived from dithienylated benzothiodiazole and fluorene, P1 , exhibited a highest occupied molecular orbital (HOMO) energy level at -5.48 eV. Density functional theory (DFT) studies as well as experimental measurements suggested that upon substitution of the acceptor with fluorine, both the HOMO and lowest unoccupied molecular orbital (LUMO) energy levels of the resulting polymer, P2 , were lowered, leading to a higher open circuit voltage and short circuit current with an overall improvement of more than 110% for the photovoltaic devices. Moreover, a decrease in the torsion angle between the units was also observed for the fluorinated polymer P2 due to the enhanced electrostatic interaction between the fluorine substituents and sulfur atoms, leading to a high hole mobility. The use of a fused π-bridge in polymer P3 for the enhancement of the planarity as compared to the P1 backbone was also studied. This enhanced planarity led to the highest observed mobility among the reported three polymers as well as to an improvement in the device efficiency by more than 40% for P3 .

  7. Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of 4-chlorobenzothioamide

    Science.gov (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

    2013-09-01

    In the present work, the experimental and theoretical vibrational spectra of 4-chlorobenzothioamide were investigated. The FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of 4-chlorobenzothioamide in the solid phase were recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared and Raman intensities of the title molecule in the ground state were calculated using ab initio Hartree-Fock and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 4-chlorobenzothioamide was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯S hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

  8. Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil

    Science.gov (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

    2014-06-01

    In the present work, the experimental and theoretical vibrational spectra of 5-hydroxymethyluracil were investigated. The FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase was recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared intensities of the title molecule in the ground state were calculated using density functional B3LYP and M06-2X methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data, and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 5-hydroxymethyluracil molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on its vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while its in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯O hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

  9. Molecular-level architectural design using benzothiadiazole-based polymers for photovoltaic applications

    Science.gov (United States)

    Viswanathan, Vinila N; Rao, Arun D; Pandey, Upendra K; Kesavan, Arul Varman

    2017-01-01

    A series of low band gap, planar conjugated polymers, P1 (PFDTBT), P2 (PFDTDFBT) and P3 (PFDTTBT), based on fluorene and benzothiadiazole, was synthesized. The effect of fluorine substitution and fused aromatic spacers on the optoelectronic and photovoltaic performance was studied. The polymer, derived from dithienylated benzothiodiazole and fluorene, P1, exhibited a highest occupied molecular orbital (HOMO) energy level at −5.48 eV. Density functional theory (DFT) studies as well as experimental measurements suggested that upon substitution of the acceptor with fluorine, both the HOMO and lowest unoccupied molecular orbital (LUMO) energy levels of the resulting polymer, P2, were lowered, leading to a higher open circuit voltage and short circuit current with an overall improvement of more than 110% for the photovoltaic devices. Moreover, a decrease in the torsion angle between the units was also observed for the fluorinated polymer P2 due to the enhanced electrostatic interaction between the fluorine substituents and sulfur atoms, leading to a high hole mobility. The use of a fused π-bridge in polymer P3 for the enhancement of the planarity as compared to the P1 backbone was also studied. This enhanced planarity led to the highest observed mobility among the reported three polymers as well as to an improvement in the device efficiency by more than 40% for P3. PMID:28546844

  10. Vital affordances, occupying niches

    DEFF Research Database (Denmark)

    Dokumaci, Arseli

    2017-01-01

    This article proposes a new conceptual approach to disability and performance through a contribution that comes entirely from outside the disciplines; a re-theorisation of Gibson’s [1979. The Ecological Approach to Visual Perception. Hillsdale: Lawrence Erlbaum Associates] theory of affordances....... Drawing on three visual ethnographies with differently disabled individuals, and building upon my previous consideration of performance as ‘affordance creation’ in itself [Dokumaci, A. 2013. “On Falling Ill.” Performance Research 18 (4): 107–115], the article conceptualises affordances as a form of micro......-activism–one that can allow us to unpack the entanglements of disability, performance, and matter. Putting Gibson’s theory in conversation with Canguilhem’s philosophy of life, it proposes the concept ‘vital affordances’ as a new way to think through this micro-activism, and the way disabled individuals might transform...

  11. Who occupies disability?

    Directory of Open Access Journals (Sweden)

    Nick Pollard

    2017-06-01

    Full Text Available Locating occupational therapy within gendered and racialized systems of power, the authors consider the intersectional nature of critical disability studies discourse and the need for occupational therapy to incorporate such values into practice. This article discusses ways in which occupational therapy as a profession and individual therapists can align with or resist the economic determination which has come to dominate medical systems. It considers some of the political background to the history of the profession and its relationship with power. This positioning of the profession is explored against the impact of neoliberal economic policy on health, rights, service delivery and disability, and against some key issues, the pressure of ageing populations and the positon of occupational therapists as women professionals. Current policies present a critical challenge to central occupational therapy tenets. Occupational therapists may find themselves working both in alliance with disabled people and disability activists, and against them.

  12. The Alternative to Occupy

    DEFF Research Database (Denmark)

    Husted, Emil; Hansen, Allan Dreyer

    2017-01-01

    the institutionalization of radical politics (as carried out by The Alternative) entails a move from universality towards particularity. This move, however, comes with the risk of cutting-off supporters who no longer feel represented by the project. We refer to this problem as ‘the problem of particularization...

  13. Spectroscopic investigations (FT-IR & FT-Raman) and molecular docking analysis of 6-[1-methyl-4-nitro-1H-imidazol-5-yl) sulfonyl]-7H-purine

    Science.gov (United States)

    Prasath, M.; Govindammal, M.; Sathya, B.

    2017-10-01

    The Azathioprine is used as anticancer agent. Azathioprine is chemically called 6-[1-methyl-4-nitro-1H-imidazol-5-yl) sulfonyl]-7H-purine (6M4N5P). The vibrational analysis of the 6M4N5P compound was carried out by using FT-IR and FT-Raman spectroscopic techniques and compared with aspects. The optimized geometry, frequency and intensity of the vibrational bands of 6M4N5P were obtained from the HF and DFT methods with 6-31G (d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR and FT-Raman spectra. The calculated Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies show that charge transfer occur within the molecule. MEP (Molecular Electrostatic Potential) is very useful in the investigation of the charge distributions and molecular structure. The molecule orbital contributions were determined by using the total density of states (TDOS). A molecular docking analysis has been carried out to understand the conformational change and electrostatic properties of 6M4N5P in the active site of Rac1-Receptor.

  14. Improved Arousal and Motor Function Using Zolpidem in a Patient With Space-Occupying Intracranial Lesions: A Case Report.

    Science.gov (United States)

    Bomalaski, Martin Nicholas; Smith, Sean Robinson

    2017-08-01

    Patients with disorders of consciousness (DOC) have profound functional limitations with few treatment options for improving arousal and quality of life. Zolpidem is a nonbenzodiazepine hypnotic used to treat insomnia that has also been observed to paradoxically improve arousal in those with DOC, such as the vegetative or minimally conscious states. Little information exists on its use in patients with DOC who have intracranial space-occupying lesions. We present a case of a 24-year-old man in a minimally conscious state due to central nervous system lymphoma who was observed to have increased arousal and improved motor function after the administration of zolpidem. V. Copyright © 2017 American Academy of Physical Medicine and Rehabilitation. Published by Elsevier Inc. All rights reserved.

  15. A case of pneumothorax following bougie-guided intubation in a patient undergoing excision of an intraventricular space occupying lesion

    Directory of Open Access Journals (Sweden)

    Ramanan Rajagopal

    2017-01-01

    Full Text Available A 46-year-old female with intraventricular space occupying lesion was posted for craniotomy and excision of the same. Immediately following routine induction of general anaesthesia and a bougie-guided intubation, she developed increased airway pressures and desaturation associated with a decreased air entry on the right side of the chest suggestive of a right-sided pneumothorax which was confirmed with radio imaging and following the placement of chest drain the saturation improved and airway pressures decreased. To be faced with a pneumothorax following an intubation could be surprising for a non-suspecting anaesthesiologist and it can have important implications especially in neurosurgical cases where a tight control of intracranial pressure is warranted. Hence, this case report emphasises the need for a high index of clinical suspicion for proper management and safe patient outcome.

  16. CNEN-NN 6.04 standard adaptation in Brazil for industrial radiographic work in occupied areas or public roads

    International Nuclear Information System (INIS)

    Teixeira, P.B.; Aquino, J.O. de; Souza, L.A. de

    1996-01-01

    The industrial radiographic work that uses mobile equipment in Brazil must be in compliance with the National Commission of Nuclear Energy (CNEN) Regulation CNEN-NN 6.04. It states that every works that employs radiographic equipment in occupied areas or public roads requires a specific radiation protection procedure. This procedure must be approved by the CNEN at least fifteen days before starting the job. It is not always possible to the users to get their licensing work at time, because the industrial radiography jobs need immediate actions. Furthermore, the CNEN-NN 6.04 Regulation does not specify what type of information the procedures should involve, so that some important information had been often missed, causing a delaying in the licensing procedures. The corrective and preventive actions taken by the CNEN to optimize this kind of jobs and to overcome bureaucratic difficulties are described. A standard radiation protection procedure is also presented. (authors). 2 refs., 2 tabs

  17. Emergence of liquid crystalline order in the lowest Landau level of a quantum Hall system with internal anisotropy

    Science.gov (United States)

    Ciftja, Orion

    2018-05-01

    It has now become evident that interplay between internal anisotropy parameters (such as electron mass anisotropy and/or anisotropic coupling of electrons to the substrate) and electron-electron correlation effects can create a rich variety of possibilities especially in quantum Hall systems. The electron mass anisotropy or material substrate effects (for example, the piezoelectric effect in GaAs) can lead to an effective anisotropic interaction potential between electrons. For lack of knowledge of realistic ab-initio potentials that may describe such effects, we adopt a phenomenological approach and assume that an anisotropic Coulomb interaction potential mimics the internal anisotropy of the system. In this work we investigate the emergence of liquid crystalline order at filling factor ν = 1/6 of the lowest Landau level, a state very close to the point where a transition from the liquid to the Wigner solid happens. We consider small finite systems of electrons interacting with an anisotropic Coulomb interaction potential and study the energy stability of an anisotropic liquid crystalline state relative to its isotropic Fermi-liquid counterpart. Quantum Monte Carlo simulation results in disk geometry show stabilization of liquid crystalline order driven by an anisotropic Coulomb interaction potential at all values of the interaction anisotropy parameter studied.

  18. Solid hydrogen and deuterium. I. Ground-state energy calculated by a lowest order constrained-variation method

    International Nuclear Information System (INIS)

    Pettersen, G.; Oestgaard, E.

    1988-01-01

    The ground-state energy of solid hydrogen and deuterium is calculated by means of a modified variational lowest order constrained-variation (LOCV) method. Both fcc and hcp H 2 and D 2 are considered, and the calculations are done for five different two-body potentials. For solid H 2 we obtain theoretical results for the ground-state binding energy per particle from -74.9 K at an equilibrium particle density of 0.700 σ -3 or a molar volume of 22.3 cm 3 /mole to -91.3 K at a particle density of 0.725 σ -3 or a molar volume of 21.5 cm 3 /mole, where σ = 2.958 A. The corresponding experimental result is -92.3 K at a particle density of 0.688 σ -3 or a molar volume of 22.7 cm 3 /mole. For solid D 2 we obtain theoretical results for the ground-state binding energy per particle from -125.7 K at an equilibrium particle density of 0.830 σ -3 or a molar volume of 18.8 cm 3 /mole to -140.1 K at a particle density of 0.843 σ -3 or a molar volume of 18.5 cm 3 /mole. The corresponding experimental result is -137.9 K at a particle density of 0.797 σ -3 or a molar volume of 19.6 cm 3 /mole

  19. Going beyond best technology and lowest price: on renewable energy investors’ preference for service-driven business models

    International Nuclear Information System (INIS)

    Loock, Moritz

    2012-01-01

    Renewable energy is becoming increasingly important for economies in many countries. But still in an emerging industry, renewable energy requires supportive energy policy helping firms to develop and protect competitive advantages in global competition. As a guideline for designing such policy, we consult well-informed stakeholders within the renewable energy industry: investors. Their preferences serve as explorative indicator for assessing which business models might succeed in competition. To contribute to only limited research on renewable energy investors’ preferences, we ask, which business models investment managers for renewable energy prefer to invest in. We report from an explorative study of 380 choices of renewable energy investment managers. Based on the stated preferences, we modelled three generic business models to calculate the share of investors’ preferences. We find exiting evidence: a “customer intimacy” business model that proposes best services is much more preferred by investors than business models that propose lowest price or best technology. Policy-makers can use those insights for designing policy that supports service-driven business models for renewable energy with a scope on customer needs rather than technology or price. Additionally, we state important implications for renewable energy entrepreneurs, managers and research.

  20. Nonlinear optical spectra having characteristics of Fano interferences in coherently coupled lowest exciton biexciton states in semiconductor quantum dots

    Directory of Open Access Journals (Sweden)

    Hideki Gotoh

    2014-10-01

    Full Text Available Optical nonlinear effects are examined using a two-color micro-photoluminescence (micro-PL method in a coherently coupled exciton-biexciton system in a single quantum dot (QD. PL and photoluminescence excitation spectroscopy (PLE are employed to measure the absorption spectra of the exciton and biexciton states. PLE for Stokes and anti-Stokes PL enables us to clarify the nonlinear optical absorption properties in the lowest exciton and biexciton states. The nonlinear absorption spectra for excitons exhibit asymmetric shapes with peak and dip structures, and provide a distinct contrast to the symmetric dip structures of conventional nonlinear spectra. Theoretical analyses with a density matrix method indicate that the nonlinear spectra are caused not by a simple coherent interaction between the exciton and biexciton states but by coupling effects among exciton, biexciton and continuum states. These results indicate that Fano quantum interference effects appear in exciton-biexciton systems at QDs and offer important insights into their physics.

  1. ON THE BINARY FREQUENCY OF THE LOWEST MASS MEMBERS OF THE PLEIADES WITH HUBBLE SPACE TELESCOPE WIDE FIELD CAMERA 3

    International Nuclear Information System (INIS)

    Garcia, E. V.; Dupuy, Trent J.; Allers, Katelyn N.; Liu, Michael C.; Deacon, Niall R.

    2015-01-01

    We present the results of a Hubble Space Telescope Wide Field Camera 3 (WFC3) imaging survey of 11 of the lowest mass brown dwarfs in the Pleiades known (25–40 M Jup ). These objects represent the predecessors to T dwarfs in the field. Using a semi-empirical binary point-spread function (PSF)-fitting technique, we are able to probe to 0.″ 03 (0.75 pixel), better than 2x the WFC3/UVIS diffraction limit. We did not find any companions to our targets. From extensive testing of our PSF-fitting method on simulated binaries, we compute detection limits which rule out companions to our targets with mass ratios of ≳0.7 and separations ≳4 AU. Thus, our survey is the first to attain the high angular resolution needed to resolve brown dwarf binaries in the Pleiades at separations that are most common in the field population. We constrain the binary frequency over this range of separation and mass ratio of 25–40 M Jup Pleiades brown dwarfs to be <11% for 1σ (<26% at 2σ). This binary frequency is consistent with both younger and older brown dwarfs in this mass range

  2. Tendency to occupy a statistically dominant spatial state of the flow as a driving force for turbulent transition.

    Science.gov (United States)

    Chekmarev, Sergei F

    2013-03-01

    The transition from laminar to turbulent fluid motion occurring at large Reynolds numbers is generally associated with the instability of the laminar flow. On the other hand, since the turbulent flow characteristically appears in the form of spatially localized structures (e.g., eddies) filling the flow field, a tendency to occupy such a structured state of the flow cannot be ruled out as a driving force for turbulent transition. To examine this possibility, we propose a simple analytical model that treats the flow as a collection of localized spatial structures, each of which consists of elementary cells in which the behavior of the particles (atoms or molecules) is uncorrelated. This allows us to introduce the Reynolds number, associating it with the ratio between the total phase volume for the system and that for the elementary cell. Using the principle of maximum entropy to calculate the most probable size distribution of the localized structures, we show that as the Reynolds number increases, the elementary cells group into the localized structures, which successfully explains turbulent transition and some other general properties of turbulent flows. An important feature of the present model is that a bridge between the spatial-statistical description of the flow and hydrodynamic equations is established. We show that the basic assumptions underlying the model, i.e., that the particles are indistinguishable and elementary volumes of phase space exist in which the state of the particles is uncertain, are involved in the derivation of the Navier-Stokes equation. Taking into account that the model captures essential features of turbulent flows, this suggests that the driving force for the turbulent transition is basically the same as in the present model, i.e., the tendency of the system to occupy a statistically dominant state plays a key role. The instability of the flow at high Reynolds numbers can then be a mechanism to initiate structural rearrangement of

  3. Hemoglobin binding of aromatic amines: molecular dosimetry and quantitative structure-activity relationships for N-oxidation.

    Science.gov (United States)

    Sabbioni, G

    1993-01-01

    Aromatic amines are important intermediates in industrial manufacturing. N-Oxidation to N-hydroxyarylamines is a key step in determining the genotoxic properties of aromatic amines. N-Hydroxyarylamines can form adducts with DNA, with tissue proteins, and with the blood proteins albumin and hemoglobin in a dose-dependent manner. The determination of hemoglobin adducts is a useful tool for biomonitoring exposed populations. We have established the hemoglobin binding index (HBI) [(mmole compound/mole hemoglobin)/(mmole compound/kg body weight)] of several aromatic amines in female Wistar rats. Including the values from other researchers obtained in the same rat strain, the logarithm of hemoglobin binding (logHBI) was plotted against the following parameters: the sum of the Hammett constants(sigma sigma = sigma p + sigma m), pKa, logP (octanol/water), the half-wave oxidation potential (E1/2), and the electronic descriptors of the amines and their corresponding nitrenium ions obtained by semi-empirical calculations (MNDO, AMI, and PM3), such as atomic charge densities, energies of the highest occupied molecular orbit and lowest occupied molecular orbit and their coefficients, the bond order of C-N, the dipole moments, and the reaction enthalpy [MNDOHF, AM1HF or PM3HF = Hf(nitrenium) - Hf(amine)]. The correlation coefficients were determined from the plots of all parameters against log HBI for all amines by means of linear regression analysis. The amines were classified in three groups: group 1, all parasubstituted amines (maximum, n = 9); group 2, all amines with halogens (maximun, n = 11); and group 3, all amines with alkyl groups (maximum, n = 13).(ABSTRACT TRUNCATED AT 250 WORDS) PMID:8319626

  4. Reducing aquatic hazards of industrial chemicals: probabilistic assessment of sustainable molecular design guidelines.

    Science.gov (United States)

    Connors, Kristin A; Voutchkova-Kostal, Adelina M; Kostal, Jakub; Anastas, Paul; Zimmerman, Julie B; Brooks, Bryan W

    2014-08-01

    Basic toxicological information is lacking for the majority of industrial chemicals. In addition to increasing empirical toxicity data through additional testing, prospective computational approaches to drug development aim to serve as a rational basis for the design of chemicals with reduced toxicity. Recent work has resulted in the derivation of a "rule of 2," wherein chemicals with an octanol-water partition coefficient (log P) less than 2 and a difference between the lowest unoccupied molecular orbital and the highest occupied molecular orbital (ΔE) greater than 9 (log P9 eV) are predicted to be 4 to 5 times less likely to elicit acute or chronic toxicity to model aquatic organisms. The present study examines potential reduction of aquatic toxicity hazards from industrial chemicals if these 2 molecular design guidelines were employed. Probabilistic hazard assessment approaches were used to model the likelihood of encountering industrial chemicals exceeding toxicological categories of concern both with and without the rule of 2. Modeling predicted that utilization of these molecular design guidelines for log P and ΔE would appreciably decrease the number of chemicals that would be designated to be of "high" and "very high" concern for acute and chronic toxicity to standard model aquatic organisms and end points as defined by the US Environmental Protection Agency. For example, 14.5% of chemicals were categorized as having high and very high acute toxicity to the fathead minnow model, whereas only 3.3% of chemicals conforming to the design guidelines were predicted to be in these categories. Considerations of specific chemical classes (e.g., aldehydes), chemical attributes (e.g., ionization), and adverse outcome pathways in representative species (e.g., receptor-mediated responses) could be used to derive future property guidelines for broader classes of contaminants. © 2014 SETAC.

  5. Many-body theory of electrical, thermal and optical response of molecular heterojunctions

    Science.gov (United States)

    Bergfield, Justin Phillip

    In this work, we develop a many-body theory of electronic transport through single molecule junctions based on nonequilibrium Green's functions (NEGFs). The central quantity of this theory is the Coulomb self-energy matrix of the junction SigmaC. SigmaC is evaluated exactly in the sequential-tunneling limit, and the correction due to finite lead-molecule tunneling is evaluated using a conserving approximation based on diagrammatic perturbation theory on the Keldysh contour. In this way, tunneling processes are included to infinite order, meaning that any approximation utilized is a truncation in the physical processes considered rather than in the order of those processes. Our theory reproduces the key features of both the Coulomb blockade and coherent transport regimes simultaneously in a single unified theory. Nonperturbative effects of intramolecular correlations are included, which are necessary to accurately describe the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap, essential for a quantitative theory of transport. This work covers four major topics related to transport in single-molecule junctions. First, we use our many-body theory to calculate the nonlinear electrical response of the archetypal Au-1,4-benzenedithiol-Au junction and find irregularly shaped 'molecular diamonds' which have been experimentally observed in some larger molecules but which are inaccessible to existing theoretical approaches. Next, we extend our theory to include heat transport and develop an exact expression for the heat current in an interacting nanostructure. Using this result, we discover that quantum coherence can strongly enhance the thermoelectric response of a device, a result with a number of technological applications. We then develop the formalism to include multi-orbital lead-molecule contacts and multi-channel leads, both of which strongly affect the observable transport. Lastly, we include a dynamic screening correction to

  6. Solid hydrogen and deuterium. II. Pressure and compressibility calculated by a lowest-order constrained-variation method

    International Nuclear Information System (INIS)

    Pettersen, G.; Ostgaard, E.

    1988-01-01

    The pressure and the compressibility of solid H 2 and D 2 are obtained from ground-state energies calculated by means of a modified variational lowest order constrained-variation (LOCV) method. Both fcc and hcp structures are considered, but results are given for the fcc structure only. The pressure and the compressibility are calculated or estimated from the dependence of the ground-state energy on density or molar volume, generally in a density region of 0.65σ -3 to 1.3σ -3 , corresponding to a molar volume of 0.65σ -3 to 1.3σ -3 , corresponding to a molar volume of 12-24 cm 3 mole, where σ = 2.958 angstrom, and the calculations are done for five different two-body potentials. Theoretical results for the pressure are 340-460 atm for solid H 2 at a particle density of 0.82σ -3 or a molar volume of 19 cm 3 /mole, and 370-490 atm for solid 4 He at a particle density of 0.92σ -3 or a molar volume of 17 cm 3 /mole. The corresponding experimental results are 650 and 700 atm, respectively. Theoretical results for the compressibility are 210 times 10 -6 to 260 times 10 -6 atm -1 for solid H 2 at a particle density of 0.82σ -3 or a molar volume of 19 cm 3 /mole, and 150 times 10 -6 to 180 times 10 -6 atm -1 for solid D 2 at a particle density of 0.92σ -3 or a molar volume of 17 cm 3 mole. The corresponding experimental results are 180 times 10 -6 and 140 times 10 -6 atm -1 , respectively. The agreement with experimental results is better for higher densities

  7. Lowest Q2 Measurement of the γ*p→ Δ Reaction: Probing the Pionic Contribution

    Energy Technology Data Exchange (ETDEWEB)

    Stave, Sean C. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

    2006-06-01

    The first excited state of the proton, the Delat, can be reached through a magnetic dipole spin flip of one of the quarks (M1) or through electric and Coulomb quadrupole terms (E2 and C2) which indicate a deviation from spherical symmetry. The quark models using the color hyperfine interaction underestimate the size of the quadrupole terms by more than an order of magnitude. Models using the pion cloud do a much better job of describing the data. This is expected due to the spontaneous breaking of chiral symmetry which leads to a cloud of virtual p wave pions which introduce the non-spherical amplitudes. The data presented in this work fill gaps in the low Q², long distance region where the pion cloud is expected to dominate and to produce significant Q2 variation. The p(e¯, ép)π° reaction was measured in the Δ region at Q² = 0.060 (GeV/c)², the lowest Q² to date for pion electroproduction, utilizing out-of-plane magnetic spectrometers at the Mainz Microtron in Germany. This work reports results for the dominant transition magnetic dipole amplitude and the quadrupole to dipole ratios obtained from fitting the new data with models using a three parameter, resonant multipole fit: M³/²1+ = (40.33 +- 0.63stat+syst +-model)(10-³/mπ+), E2/M1=Re(E³/²1+M³/²1+) = (-2.28+- 0.29stat+syst +- 0.20model)%, and C2/M1 =Re(S³/²1+/M³/²1+) poles disagree with predictions of the quark models but are in reasonable agreement with a chiral extrapolation of lattice QCD, chiral effective field theory and dynamical model results confirming the dominance and general Q² variation of the long range pionic contribution. While there is qualitative agreement with the models, there is no quantitative agreement thus indicating the need for further improvement of the models.

  8. Rift Valley fever in a zone potentially occupied by Aedes vexans in Senegal: dynamics and risk mapping

    Directory of Open Access Journals (Sweden)

    Cécile Vignolles

    2009-05-01

    Full Text Available This paper presents an analysis of the interaction between the various variables associated with Rift Valley fever (RVF such as the mosquito vector, available hosts and rainfall distribution. To that end, the varying zones potentially occupied by mosquitoes (ZPOM, rainfall events and pond dynamics, and the associated exposure of hosts to the RVF virus by Aedes vexans, were analyzed in the Barkedji area of the Ferlo, Senegal, during the 2003 rainy season. Ponds were identified by remote sensing using a high-resolution SPOT-5 satellite image. Additional data on ponds and rainfall events from the Tropical Rainfall Measuring Mission were combined with in-situ entomological and limnimetric measurements, and the localization of vulnerable ruminant hosts (data derived from QuickBird satellite. Since “Ae. vexans productive events” are dependent on the timing of rainfall for their embryogenesis (six days without rain are necessary to trigger hatching, the dynamic spatio-temporal distribution of Ae. vexans density was based on the total rainfall amount and pond dynamics. Detailed ZPOM mapping was obtained on a daily basis and combined with aggressiveness temporal profiles. Risks zones, i.e. zones where hazards and vulnerability are combined, are expressed by the percentages of parks where animals are potentially exposed to mosquito bites. This new approach, simply relying upon rainfall distribution evaluated from space, is meant to contribute to the implementation of a new, operational early warning system for RVF based on environmental risks linked to climatic and environmental conditions.

  9. The Russian Orthodox Church in the occupied territories of the Caucasus in August 1942 — February 1943

    Directory of Open Access Journals (Sweden)

    Shishkin Evgenii, priest

    2014-12-01

    Full Text Available The status and activities of the Russian Orthodox Church in the 1942-1943 is analysed on the material of the North Caucasus and the Kuban. Battle for the Caucasus and the Battle of Stalingrad — the crucial events of the World War II — were accompanied by the fi rst phase of the occupation of a large part of the South of Russia. We study both positive and tragic facets of church life in the occupied territories of the enemy. The process of spontaneous legalization of the clergy and parish communities, the Soviet government outlawed in the preceding period, traced the fate of the Orthodox pastors and churches — returning to serve and die at the hands of the Nazis, open to the service and destroyed by Hitler’s army. The internal problems of religious policy of the German Headquarters and especially its implementation in the region, as well as hierarchical and jurisdictional problems caused by the Renovationist schism, and their perspective in conditions of military everyday are examined. Marked combining processes in the church community and the formation at the local level prerequisites for overcoming the disunions ecclesiastic of the 1920s — 1930s.

  10. Novel ion-molecular surface reaction to result in CH3 adsorbates on (111) surface of chemical vapor deposition diamond from ethane and surface anionic sites

    International Nuclear Information System (INIS)

    Komatsu, Shojiro; Okada, Katsuyuki; Shimizu, Yoshiki; Moriyoshi, Yusuke

    2001-01-01

    The existence of CH 3 adsorbates on (111) surface of chemical vapor deposited diamond, which was observed by scanning tunneling microscopy, was explained by the following S N 2 (bimolecular, substitutional, and nucleophilic) type surface reaction; C(s) - +C 2 H 6 ->C(s)-CH 3 +CH 3 - , where C(s) denotes a surface carbon atom. The activation energy was estimated to be 36.78 kcal/mol and the reaction proved to be exothermic with the enthalpy change of -9.250 kcal/mol, according to ab initio molecular orbital calculations at MP2/3-21+G * //RHF/3-21G * level; this result is consistent with typical substrate temperatures, namely about 900 degree C, for chemical vapor deposition of diamond. Charge transfer from the highest occupied molecular orbital of the surface anionic site to the lowest unoccupied molecular orbital of ethane, that is antibonding at the CH 3 - CH 3 bond, has been clearly visualized. A characteristic configuration of an ethane molecule which is associated with an anionic vacant site C(s) - on hydrogenated (111) surface of diamond was also found. [copyright] 2001 American Institute of Physics

  11. The importance of scale in Occupy movement protests: a case study of a local Occupy protest as a tool of communication through Public Relations and Social Media/La importancia de la magnitud de las protestas del movimiento Occupy: el caso de una protesta

    Directory of Open Access Journals (Sweden)

    Ana Adi

    2012-12-01

    Full Text Available AbstractThis paper explores the persuasive communications (public relations and branding through social media of a micro Occupy event, namely a nine-day appearance of the global protest movement at Bournemouth University (BU, on the south coast of the UK. It reflects on how student and town protesters used digital and social media in comparison to the wider and more successful UK movement. It interviews the student leader, and asks questions about the role social networks like Occupii.org played in formulating communication strategies as well as how they integrated with more popular social media platforms like Facebook and Twitter. The conclusions coming from our micro case study suggest that without a supportive geographic and civic location; clear and focused messages, and robust strategic communication planning and execution, Occupy events will remain very small.ResumenEste artículo explora las comunicaciones persuasivas (relaciones públicas y branding a través de los medios de comunicación social de un minúsculo evento de Ocupación, la Ocupación de nueve días del campus de la Universidad de Bournemouth (BU, en la costa sur del Reino Unido. El articulo refleja cómo los ciudadanos y estudiantes manifestantes utilizan los medios digitales y sociales y los compara con el movimiento más amplio y exitoso de Ocupación en el Reino Unido. En este artículo se incluye la entrevista al líder estudiantil del movimiento, con preguntas sobre cómo el papel que redes sociales como Occupii.org han jugado en la formulación de estrategias de comunicación de ese grupo, y como el grupo integra sus comunicaciones con las plataformas sociales más populares como Facebook y Twitter. Las conclusiones de nuestro estudio sugieren que sin una ubicación geográfica favorable y cívica, sin mensajes claros y concretos, y sin una sólida y planificada estrategia de comunicación, las Ocupaciones se quedarán muy pequeñas.

  12. Experimental and computational study on molecular structure and vibrational analysis of a modified biomolecule: 5-Bromo-2'-deoxyuridine

    Science.gov (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

    In the present study, the experimental and theoretical vibrational spectra of 5-bromo-2'-deoxyuridine were investigated. The experimental FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF) and density functional B3LYP method with 6-31G(d), 6-31G(d,p), 6-311++G(d) and 6-311++G(d,p) basis sets by Gaussian program, for the first time. The assignments of vibrational frequencies were performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and theoretical vibrational frequencies are compared with the corresponding experimental data and they were seen to be in a good agreement with the each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

  13. Health Behavior Among Men Occupying Multiple Family Roles and the Moderating Effects of Perceived Partner Relationship Quality

    Science.gov (United States)

    DePasquale, Nicole; Polenick, Courtney A.; Hinde, Jesse; Bray, Jeremy W.; Zarit, Steven H.; Moen, Phyllis; Hammer, Leslie B.; Almeida, David M.

    2016-01-01

    Men in the U.S. are increasingly involved in their children’s lives and currently represent 40% of informal caregivers to dependent relatives or friends aged 18 years or older. Yet, much more is known about the health effects of varying family role occupancies for women relative to men. The present research sought to fill this empirical gap by first comparing the health behavior (sleep duration, cigarette smoking, alcohol consumption, exercise, fast food consumption) of men who only occupy partner roles and partnered men who also fill father, informal caregiver, or both father and informal caregiver (i.e., sandwiched) roles. The moderating effects of perceived partner relationship quality, conceptualized here as partner support and strain, on direct family role-health behavior linkages were also examined. Secondary analysis of survey data from 366 cohabiting and married men in the Work, Family and Health Study indicated that men’s multiple family role occupancies were generally not associated with health behavior. With men continuing to take on more family responsibilities, as well as the serious health consequences of unhealthy behavior, the implications of these null effects are encouraging: additional family roles can be integrated into cohabiting and married men’s role repertoires without health behavior risks. Moderation analysis revealed, however, that men’s perceived partner relationship constituted a significant factor in determining whether multiple family role occupancies had positive or negative consequences for their sleep duration, alcohol consumption, and fast food consumption. These findings are discussed in terms of their empirical and practical implications for partnered men and their families. PMID:27449994

  14. Genomic androgen receptor-occupied regions with different functions, defined by histone acetylation, coregulators and transcriptional capacity.

    Directory of Open Access Journals (Sweden)

    Li Jia

    Full Text Available The androgen receptor (AR is a steroid-activated transcription factor that binds at specific DNA locations and plays a key role in the etiology of prostate cancer. While numerous studies have identified a clear connection between AR binding and expression of target genes for a limited number of loci, high-throughput elucidation of these sites allows for a deeper understanding of the complexities of this process.We have mapped 189 AR occupied regions (ARORs and 1,388 histone H3 acetylation (AcH3 loci to a 3% continuous stretch of human genomic DNA using chromatin immunoprecipitation (ChIP microarray analysis. Of 62 highly reproducible ARORs, 32 (52% were also marked by AcH3. While the number of ARORs detected in prostate cancer cells exceeded the number of nearby DHT-responsive genes, the AcH3 mark defined a subclass of ARORs much more highly associated with such genes -- 12% of the genes flanking AcH3+ARORs were DHT-responsive, compared to only 1% of genes flanking AcH3-ARORs. Most ARORs contained enhancer activities as detected in luciferase reporter assays. Analysis of the AROR sequences, followed by site-directed ChIP, identified binding sites for AR transcriptional coregulators FoxA1, CEBPbeta, NFI and GATA2, which had diverse effects on endogenous AR target gene expression levels in siRNA knockout experiments.We suggest that only some ARORs function under the given physiological conditions, utilizing diverse mechanisms. This diversity points to differential regulation of gene expression by the same transcription factor related to the chromatin structure.

  15. IMAGING OF INTRACRANIAL SPACE OCCUPYING LESIONS- A PROSPECTIVE STUDY IN A TERTIARY CARE CENTRE- GGH, KAKINADA, A.P.

    Directory of Open Access Journals (Sweden)

    Radha Rani Kaki

    2017-02-01

    Full Text Available BACKGROUND The high morbidity and mortality associated with ICSOLs necessitates their early diagnosis so as to plan the required intervention. An analysis of 50 cases of Intracranial Space Occupying Lesions (ICSOL including neoplastic and non-neoplastic masses diagnosed and treated at GGH, Kakinada, over a period of one year is presented. CT scan and MRI were used for the diagnosis. MATERIALS AND METHODS In this prospective cohort study, 50 patients with ICSOL were studied predominantly by MRI and also by CT and MRS (wherever necessary. Imaging findings were evaluated, tabulated and correlated with histopathological findings and also clinical findings (wherever available. The findings were statistically analysed. RESULTS Most patients were in age range of 50-60 years. Male:female ratio was 2:3. Most common presenting symptom was headache associated with vomiting. Predominantly, solitary lesions were present in 47 patients (94% and multiple lesions in three patients (6%. 39 cases were supratentorial, 10 cases were infratentorial and one lesion was both supra and infratentorial in location. 40 patients were having neoplastic lesions (80% and 10 had non-neoplastic lesions (20%. In our study, meningiomas were the most common neoplastic lesion while among non-neoplastic lesions, arachnoid cysts were the most common. Of the neoplastic cases, 12 cases (30% were malignant and 28 (70% cases were benign mass effect was the most common associated imaging finding. For neoplastic lesions, the imaging sensitivity was 92.5%, specificity was 70%, accuracy was 88%, positive predictive value was 92.5% and negative predictive value was 70%. While for the non-neoplastic lesions, imaging sensitivity was 70%, specificity was 92.5% and accuracy was 88%. CONCLUSION Neuroimaging in combination with clinical findings can be helpful in early diagnosis and localisation of ICSOL and for proper management of the patient. The neurosurgeon, neuroradiologist and

  16. Red blood-cell alloantibodies in multiply transfused patients in the occupied Palestinian territory: a pilot study.

    Science.gov (United States)

    Yaseen, Ahmad; Suleiman, Sa'd; Zenah, Omar Abu; Abu Taha, Adham

    2018-02-21

    Red blood-cell transfusion has greatly reduced the mortality and morbidity in multiply transfused patients with thalassaemia and sickle cell disease. However, this can result in red blood-cell isoimmunisation with autoantibodies and alloantibodies, which can lead to serious complications such as delayed haemolytic transfusion reaction. The aim of this study was to assess the frequency and types of alloantibodies in multiply transfused patients living in the north of the West Bank. This pilot study was done at three thalassaemia centres in Nablus, Jenin, and Tulkarm in the occupied Palestinian territory where 300 patients with thalassaemia and sickle cell anaemia regularly receive blood transfusions. Alloantibody screening and identification were done using three-cell and eleven-cell panels (DiaPanel, Bio-rad, Switzerland) respectively. Ethical approval was obtained from Institutional Review Board Centre at Najah University. Written consent was obtained from participants. 131 patients were enrolled. Of the 20 (15%) patients with alloantibodies, 14 (70%) were diagnosed with β-thalassaemia major, three (15%) were diagnosed with sickle cell anaemia, two (10%) were diagnosed with thalassaemia intermedia, and one (5%) was diagnosed with sickle cell thalassaemia. 13 (65%) patients had alloantibodies that belonged to the Rh blood group system (nine [45%] patients had anti-D; two [10%] had anti-E; one [5%] had anti Rh-C; and one [5%] had anti-c). Anti-Kell was found in seven (35%) patients. Our data showed a quite high prevalence of alloimmunisation in multiply transfused patients. Rh and Kell blood group system antibodies were the only alloantibodies identified in this study. To reduce alloimmunisation, it will be essential to introduce a policy for extended red blood-cell phenotyping of these patients and for the issuing of antigen-matched blood (at least for Rh and Kell antigen). Najah National University. Copyright © 2018 Elsevier Ltd. All rights reserved.

  17. SOX2 co-occupies distal enhancer elements with distinct POU factors in ESCs and NPCs to specify cell state.

    Directory of Open Access Journals (Sweden)

    Michael A Lodato

    Full Text Available SOX2 is a master regulator of both pluripotent embryonic stem cells (ESCs and multipotent neural progenitor cells (NPCs; however, we currently lack a detailed understanding of how SOX2 controls these distinct stem cell populations. Here we show by genome-wide analysis that, while SOX2 bound to a distinct set of gene promoters in ESCs and NPCs, the majority of regions coincided with unique distal enhancer elements, important cis-acting regulators of tissue-specific gene expression programs. Notably, SOX2 bound the same consensus DNA motif in both cell types, suggesting that additional factors contribute to target specificity. We found that, similar to its association with OCT4 (Pou5f1 in ESCs, the related POU family member BRN2 (Pou3f2 co-occupied a large set of putative distal enhancers with SOX2 in NPCs. Forced expression of BRN2 in ESCs led to functional recruitment of SOX2 to a subset of NPC-specific targets and to precocious differentiation toward a neural-like state. Further analysis of the bound sequences revealed differences in the distances of SOX and POU peaks in the two cell types and identified motifs for additional transcription factors. Together, these data suggest that SOX2 controls a larger network of genes than previously anticipated through binding of distal enhancers and that transitions in POU partner factors may control tissue-specific transcriptional programs. Our findings have important implications for understanding lineage specification and somatic cell reprogramming, where SOX2, OCT4, and BRN2 have been shown to be key factors.

  18. Potential ‘Ecological Traps’ of Restored Landscapes: Koalas Phascolarctos cinereus Re-Occupy a Rehabilitated Mine Site

    Science.gov (United States)

    Cristescu, Romane H.; Banks, Peter B.; Carrick, Frank N.; Frère, Céline

    2013-01-01

    With progressively increasing anthropogenic habitat disturbances, restoration of impacted landscapes is becoming a critical element of biodiversity conservation. Evaluation of success in restoration ecology rarely includes faunal components, usually only encompassing abiotic and floral components of the ecosystems. Even when fauna is explicitly included, it is usually only species presence/absence criteria that are considered. If restoration is to have a positive outcome, however, populations in restored habitats should exhibit comparable survival and reproductive rates to populations found in undisturbed surroundings. If a species recolonises restored areas but later experiences decreased fitness, restored areas could become ecological sinks or traps. We investigated this possibility in a case study of koalas Phascolarctos cinereus occupying rehabilitated mining areas on North Stradbroke Island, Australia. Our holistic approach compared rehabilitated and undisturbed areas on the basis of their vegetation characteristics, of koalas' body condition, roosting trees, diet, as well as predator index. Koalas using rehabilitated areas appeared to be able to access an adequate supply of roosting and fodder trees, were in good condition and had high reproductive output. We did not find any significant differences in predator density between rehabilitated areas and undisturbed surroundings. The results presented in this study showed there was no evidence that the post-mining rehabilitated areas constitute ecological sinks or traps. However, to reach a definitive conclusion as to whether areas rehabilitated post-mining provide at least equivalent habitat to undisturbed locations, additional research could be undertaken to assess foliar nutrient/water/toxin differences and predation risk in rehabilitated areas compared with undisturbed areas. More generally, the evaluation of whether restoration successfully produces a functional ecological community should include criteria

  19. Does the Lowest Bid Price Evaluation Criterion Make for a More Efficient Public Procurement Selection Criterion? (Case of the Czech Republic

    Directory of Open Access Journals (Sweden)

    Ochrana František

    2015-06-01

    Full Text Available Through the institute of public procurement a considerable volume of financial resources is allocated. It is therefore in the interest of contracting entities to seek ways of how to achieve an efficient allocation of resources. Some public contract-awarding entities, along with some public-administration authorities in the Czech Republic, believe that the use of a single evaluation criterion (the lowest bid price results in a more efficient tender for a public contract. It was found that contracting entities in the Czech Republic strongly prefer to use the lowest bid price criterion. Within the examined sample, 86.5 % of public procurements were evaluated this way. The analysis of the examined sample of public contracts proved that the choice of an evaluation criterion, even the preference of the lowest bid price criterion, does not have any obvious impact on the final cost of a public contract. The study concludes that it is inappropriate to prefer the criterion of the lowest bid price within the evaluation of public contracts that are characterised by their complexity (including public contracts for construction works and public service contracts. The findings of the Supreme Audit Office related to the inspection of public contracts indicate that when using the lowest bid price as an evaluation criterion, a public contract may indeed be tendered with the lowest bid price, but not necessarily the best offer in terms of supplied quality. It is therefore not appropriate to use the lowest bid price evaluation criterion to such an extent for the purpose of evaluating work and services. Any improvement to this situation requires a corresponding amendment to the Law on Public Contracts and mainly a radical change in the attitude of the Office for the Protection of Competition towards proposed changes, as indicated within the conclusions and recommendations proposed by this study.

  20. Stretching of BDT-gold molecular junctions: Thiol or thiolate termination?

    KAUST Repository

    Souza, Amaury De Melo; Rungger, Ivan; Pontes, Renato Borges; Rocha, Alexandre Reily; Da Silva, Antô nio José Roque; Schwingenschlö gl, Udo; Sanvito, S.

    2014-01-01

    It is often assumed that the hydrogen atoms in the thiol groups of a benzene-1,4-dithiol dissociate when Au-benzene-1,4-dithiol-Au junctions are formed. We demonstrate, by stability and transport property calculations, that this assumption cannot be made. We show that the dissociative adsorption of methanethiol and benzene-1,4-dithiol molecules on a flat Au(111) surface is energetically unfavorable and that the activation barrier for this reaction is as high as 1 eV. For the molecule in the junction, our results show, for all electrode geometries studied, that the thiol junctions are energetically more stable than their thiolate counterparts. Due to the fact that density functional theory (DFT) within the local density approximation (LDA) underestimates the energy difference between the lowest unoccupied molecular orbital and the highest occupied molecular orbital by several electron-volts, and that it does not capture the renormalization of the energy levels due to the image charge effect, the conductance of the Au-benzene-1,4-dithiol-Au junctions is overestimated. After taking into account corrections due to image charge effects by means of constrained-DFT calculations and electrostatic classical models, we apply a scissor operator to correct the DFT energy level positions, and calculate the transport properties of the thiol and thiolate molecular junctions as a function of the electrode separation. For the thiol junctions, we show that the conductance decreases as the electrode separation increases, whereas the opposite trend is found for the thiolate junctions. Both behaviors have been observed in experiments, therefore pointing to the possible coexistence of both thiol and thiolate junctions. Moreover, the corrected conductance values, for both thiol and thiolate, are up to two orders of magnitude smaller than those calculated with DFT-LDA. This brings the theoretical results in quantitatively good agreement with experimental data.

  1. Treatment of Chlorinated Solvents in Groundwater Beneath an Occupied Building at the Young-Rainey STAR Center, Pinellas, FL

    Energy Technology Data Exchange (ETDEWEB)

    Daniel, Joe [Navarro Research and Engineering; Surovchak, Scott [Dept. of Energy (DOE), Legacy Management; Tabor, Charles [Navarro Research and Engineering

    2016-03-01

    former monitoring well PIN12-S57B, and hydraulically upgradient from the south plume and the east plume at the points where they exit from beneath the building. We describe the details of designing and constructing horizontal injection wells for bioremediation beneath a large, occupied industrial production facility, including lessons learned; technical, logistical, and environmental challenges; community relations; and regulatory relations. Because of the expected lag in biological acclimation and response, distance between the treatment areas and associated monitoring points, and low groundwater velocity, it will likely be years before the full impact of the project will be realized.

  2. Space-use and habitat associations of Black-backed Woodpeckers (Picoides arcticus) occupying recently disturbed forests in the Black Hills, South Dakota

    Science.gov (United States)

    Christopher T. Rota; Mark A. Rumble; Joshua J. Millspaugh; Chadwick P. Lehman; Dylan C. Kesler

    2014-01-01

    Black-backed Woodpeckers (Picoides arcticus) are a disturbance-dependent species that occupy recently burned forest and mountain pine beetle (MPB) infestations. Forest management practices that reduce the amount of disturbed forest may lead to habitat loss for Black-backed Woodpeckers, which have recently been petitioned for listing under the Endangered Species Act. We...

  3. IMPACT OF HEATING AND AIR CONDITIONING SYSTEM OPERATION AND LEAKAGE ON VENTILATION AND INTERCOMPARTMENT TRANSPORT: STUDIES IN UNOCCUPIED AND OCCUPIED TENNESSEE VALLEY HOMES

    Science.gov (United States)

    Forced-air heating and air conditioning (HAC) systems caused an average and maximum increase in air infiltration rates of 1.8- and 4.3-fold, respectively, during brief whole-house studies of tracer gas decay In 39 occupied houses. An average Increase in air infiltration rate of 0...

  4. Work-Based Learning Programmes for Young People in the Mediterranean Region: Algeria, Egypt, Israel, Jordan, Lebanon, Morocco, the Occupied Palestinian Territory, Syria, Tunisia and Turkey. Comparative Analyses

    Science.gov (United States)

    Sweet, Richard

    2009-01-01

    This report examines programmes for youth that combine learning in classrooms with participation in work in 10 Mediterranean countries: Algeria, Egypt, Israel, Jordan, Lebanon, Morocco, the Occupied Palestinian Territory, Syria, Tunisia and Turkey. It is one element, together with the development of a network of policymakers and experts from the…

  5. Film Distribution in Occupied Belgium (1940–1944): German Film Politics and its Implementation by the ‘Corporate’ Organisations and the Film Guild

    NARCIS (Netherlands)

    Vande Winkel, Roel

    2017-01-01

    textabstractThe military successes achieved by the Wehrmacht in the first years of World War II, provided Nazi Germany with the opportunity to realise a long-dormant ambition of cultural hegemony. This article, focusing on film distribution in German-occupied Belgium (1940–1944), investigates the

  6. Surgical decompression for space-occupying cerebral infarction (the Hemicraniectomy After Middle Cerebral Artery infarction with Life-threatening Edema Trial [HAMLET]): a multicentre, open, randomised trial

    NARCIS (Netherlands)

    Hofmeijer, Jeannette; Kappelle, L. Jaap; Algra, Ale; Amelink, G. Johan; van Gijn, Jan; van der Worp, H. Bart; Algra, A.; Amelink, G. J.; van Gijn, J.; Hofmeijer, J.; Kappelle, L. J.; Macleod, M. R.; van der Worp, H. B.; de Bruijn, S. F. T. M.; Luijckx, G. J.; van Oostenbrugge, R.; Stam, J.; Boiten, J.; van der Graaf, Y.; Koudstaal, P. J.; Maas, A. I. R.; van Dijk, G. W.; Hacke, W.; Kalkman, C. J.; Tulleken, C. A. F.; Wijman, C. A. C.; van Buuren, M.

    2009-01-01

    BACKGROUND: Patients with space-occupying hemispheric infarctions have a poor prognosis, with case fatality rates of up to 80%. In a pooled analysis of randomised trials, surgical decompression within 48 h of stroke onset reduced case fatality and improved functional outcome; however, the effect of

  7. Flow characteristics in occupied zone – An experimental study with symmetrically located thermal plumes and low-momentum diffuse ceiling air distribution

    DEFF Research Database (Denmark)

    Lestinen, Sami; Kilpeläinen, Simo; Kosonen, Risto

    2018-01-01

    and turbulent mixing that can further yield a draught discomfort in an occupied zone. The main objective was to investigate large-scale airflow patterns and fluctuations as a result of interaction of buoyancy flows and diffuse ceiling flow. Experiments were performed in a test room of 5.5 m (length) x 3.8 m...

  8. Picturing anti-Semitism in the Nazi-occupied Netherlands : Anti-Jewish Stereotyping in a racist Second World War Comic Strip

    NARCIS (Netherlands)

    Ribbens, Kees

    In 1942, the Dutch weekly magazine Volk en Vaderland, which propagated the political opinions of the Dutch National Socialists in the Nazi-occupied Netherlands, published a comic strip, “Rare, maar ware commentaren” (Odd, but true comments). In it, the illustrator, Peter Beekman (1911–1959) depicted

  9. Impurity binding energy of lowest-excited state in (In,Ga)N–GaN spherical QD under electric field effect

    International Nuclear Information System (INIS)

    Ghazi, Haddou El; Jorio, Anouar; Zorkani, Izeddine

    2013-01-01

    External electric field effect on the lowest-excited state in wurtzite (In,Ga)N–GaN spherical quantum dot is considered. By means of a traditional Ritz variational method within the effective-mass approximation and finite potential barrier, the lowest-excited state energy with and without the presence of the impurity is investigated. The normalized binding energy under electric field effect is also performed. Our numerical results are compared with the previous theoretical findings and show a good agreement with those concerning especially the ground-state for different semiconductors materials and different QDs-shapes

  10. Impurity binding energy of lowest-excited state in (In,Ga)N–GaN spherical QD under electric field effect

    Energy Technology Data Exchange (ETDEWEB)

    Ghazi, Haddou El, E-mail: hadghazi@gmail.com [LPS, Faculty of Sciences, Dhar EL Mehrez, B.P 1796 Atlas, Fez (Morocco); Special Mathematics, CPGE Kénitra (Morocco); Jorio, Anouar; Zorkani, Izeddine [LPS, Faculty of Sciences, Dhar EL Mehrez, B.P 1796 Atlas, Fez (Morocco)

    2013-10-01

    External electric field effect on the lowest-excited state in wurtzite (In,Ga)N–GaN spherical quantum dot is considered. By means of a traditional Ritz variational method within the effective-mass approximation and finite potential barrier, the lowest-excited state energy with and without the presence of the impurity is investigated. The normalized binding energy under electric field effect is also performed. Our numerical results are compared with the previous theoretical findings and show a good agreement with those concerning especially the ground-state for different semiconductors materials and different QDs-shapes.

  11. Direct Participation in and Indirect Exposure to the Occupy Central Movement and Depressive Symptoms: A Longitudinal Study of Hong Kong Adults.

    Science.gov (United States)

    Ni, Michael Y; Li, Tom K; Pang, Herbert; Chan, Brandford H Y; Yuan, Betty Y; Kawachi, Ichiro; Schooling, C Mary; Leung, Gabriel M

    2016-11-01

    Despite the extensive history of social movements around the world, the evolution of population mental health before, during, and after a social movement remains sparsely documented. We sought to assess over time the prevalence of depressive symptoms during and after the Occupy Central movement in Hong Kong and to examine the associations of direct and indirect exposures to Occupy Central with depressive symptoms. We longitudinally administered interviews to 909 adults who were randomly sampled from the population-representative FAMILY Cohort at 6 time points from March 2009 to March 2015: twice each before, during, and after the Occupy Central protests. The Patient Health Questionnaire-9 was used to assess depressive symptoms and probable major depression (defined as Patient Health Questionnaire-9 score ≥10). The absolute prevalence of probable major depression increased by 7% after Occupy Central, regardless of personal involvement in the protests. Higher levels of depressive symptoms were associated with online and social media exposure to protest-related news (incidence rate ratio (IRR) = 1.28, 95% confidence interval (CI): 1.06, 1.55) and more frequent Facebook use (IRR = 1.38, 95% CI: 1.12, 1.71). Higher levels of intrafamilial sociopolitical conflict was associated with more depressive symptoms (IRR = 1.05, 95% CI: 1.01, 1.09). The Occupy Central protests resulted in substantial and sustained psychological distress in the community. © The Author 2016. Published by Oxford University Press on behalf of the Johns Hopkins Bloomberg School of Public Health. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  12. Magnetismo Molecular (Molecular Magentism)

    Energy Technology Data Exchange (ETDEWEB)

    Reis, Mario S [Universidade Federal Fluminense, Brasil; Moreira Dos Santos, Antonio F [ORNL

    2010-07-01

    The new synthesis processes in chemistry open a new world of research, new and surprising materials never before found in nature can now be synthesized and, as a wonderful result, observed a series of physical phenomena never before imagined. Among these are many new materials the molecular magnets, the subject of this book and magnetic properties that are often reflections of the quantum behavior of these materials. Aside from the wonderful experience of exploring something new, the theoretical models that describe the behavior these magnetic materials are, in most cases, soluble analytically, which allows us to know in detail the physical mechanisms governing these materials. Still, the academic interest in parallel this subject, these materials have a number of properties that are promising to be used in technological devices, such as in computers quantum magnetic recording, magnetocaloric effect, spintronics and many other devices. This volume will journey through the world of molecular magnets, from the structural description of these materials to state of the art research.

  13. Low-level exposure of guinea pigs and marmosets to sarin vapour in air: Lowest-observable-adverse-effect level (LOAEL) for miosis

    NARCIS (Netherlands)

    Helden, H.P.M. van; Trap, H.C.; Kuijpers, W.C.; Oostdijk, J.P.; Benschop, H.P.; Langenberg, J.P.

    2004-01-01

    The purpose of this pilot study was to indicate, for low-level exposure of conscious guinea pigs and marmoset monkeys to sarin vapour in air, the lowest-observable-adverse-effect level (LOAEL) of sarin for miosis. This is the concentration × time (C·t) value (t = 5 h) of exposure at which miosis

  14. Differential diagnosis of MRI detected intra cranial space occupying lesions (ICSOLS)-role of 99MTC tetrofosmin cerebral spect

    International Nuclear Information System (INIS)

    Padmal, S.; Sundaram, P.S.; Kumar, S.

    2004-01-01

    Discriminating the correct etiology of Intra Cranial Space Occupying Lesions (ICSOLs) detected by MRI is of paramount importance in deciding the right therapeutic approach. Functional imaging like 99m Tc Tetrofosmin cerebral SPECT (C SPECT) can be used to differentiate malignant from other benign cerebral pathologies. Objective: Our aim was to assess the efficacy of C SPECT in differentiating various etiologies (i.e. Infective / Inflammatory, Neoplastic and Post Radiotherapy changes) of MRI detected ICSOLs. We also aimed to assess the incremental value of quantitative uptake ratios in identifying the exact nature of ICSOLs. Method: 26 Patients (M:F=20:6), age range 28-76 yrs, mean 42±7 yrs were evaluated by 99mTc Tetrofosmin cerebral SPECT. 14/26 patients were HIV positive cases while remaining 12 were treated patients of intracerebral malignancies. All these patients had one or more discrete MRI detected ICSOLs. 6/4 patients with HIV and 4/12 patients in the non HIV group showed more than 1 discrete ICSOLs. 20 mci of 99mTc Tetrofosmin was injected IV .15 min (early) and 2 hrs (delayed) post injection C SPECT images were acquired on a dual head variable angle Gamma camera. After reconstruction, transverse, coronal and sagittal images were co- registered with DICOM online available MRI images using aco- registration software. Focal Tetrofosmin uptake in MRI detected ICSOL was interpreted as abnormal. Tetrofosmin uptake index (Ix) was calculated in early and delayed images as ratio of counts in lesion to that of contra lateral region. A value of more than 1.3 was considered to be abnormal. Persistent Ix of more than 1.3 in initial and delayed images were considered to be malignant while Ix of more or less than 1.3 in initial but less than 1.3 in delayed images was considered to be benign in both groups. Results: In HIV group (14 pts), 4 patients showed an Ix of less than 1.3 in both early and delayed images and 7 patients showed an Ix of more than 1.3 in early but

  15. Magnetic moments of the lowest-lying singly heavy baryons

    Science.gov (United States)

    Yang, Ghil-Seok; Kim, Hyun-Chul

    2018-06-01

    A light baryon is viewed as Nc valence quarks bound by meson mean fields in the large Nc limit. In much the same way a singly heavy baryon is regarded as Nc - 1 valence quarks bound by the same mean fields, which makes it possible to use the properties of light baryons to investigate those of the heavy baryons. A heavy quark being regarded as a static color source in the limit of the infinitely heavy quark mass, the magnetic moments of the heavy baryon are determined entirely by the chiral soliton consisting of a light-quark pair. The magnetic moments of the baryon sextet are obtained by using the parameters fixed in the light-baryon sector. In this mean-field approach, the numerical results of the magnetic moments of the baryon sextet with spin 3/2 are just 3/2 larger than those with spin 1/2. The magnetic moments of the bottom baryons are the same as those of the corresponding charmed baryons.

  16. Molecular hematology

    National Research Council Canada - National Science Library

    Provan, Drew; Gribben, John

    2010-01-01

    ... The molecular basis of hemophilia, 219 Paul LF Giangrande 4 The genetics of acute myeloid leukemias, 42 Carolyn J Owen & Jude Fitzgibbon 19 The molecular basis of von Willebrand disease, 233 Luciano Baronc...

  17. EGR technology for lowest emissions

    NARCIS (Netherlands)

    Baert, R.S.G.; Beckman, D.E.; Veen, A.

    1996-01-01

    An EGR system for turbocharged and aftercooled HD diesel engines has been demonstrated on a 12 litre 315 kW engine with 4 valves per cylinder and a high pressure injection system. In this system exhaust gas is tapped off before the turbine, run through a cooler and mixed with the intake air after

  18. The food security under another look: analysis on the evolution of the Brazilian population occupied in activities of self-consumption

    Directory of Open Access Journals (Sweden)

    Flávio Sacco dos Anjos

    2011-02-01

    Full Text Available The article analyzes the evolution of the Brazilian active population occupied in activities of self-consumption between 2001 and 2006 years. The date used come from the National Research on Sample of Domiciles. The authors examine the situation since the point of view the individuals and families (rural or urban, also classified as employers, self employed e and workers families, besides others forms of classification (exclusively agrarian, no-agrarian and pluriactive. The study reveals an important and general increment on the population employed in the self-consumption activities. However this research showed that this kind of activity is essentially feminine which occupies approximately 6.1 million of families in rural and urban areas of Brazil.

  19. Supported rhodium catalysts for ammonia-borane hydrolysis. Dependence of the catalytic activity on the highest occupied state of the single rhodium atoms

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Liangbing; Li, Hongliang; Zhang, Wenbo; Zhao, Xiao; Qiu, Jianxiang; Li, Aowen; Zheng, Xusheng; Zeng, Jie [Hefei National Lab. for Physical Sciences at the Microscale, Key Lab. of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, Hefei, Anhui(China); Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui (China); Hu, Zhenpeng [School of Physics, Nankai University, Tianjin (China); Si, Rui [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences (China)

    2017-04-18

    Supported metal nanocrystals have exhibited remarkable catalytic performance in hydrogen generation reactions, which is influenced and even determined by their supports. Accordingly, it is of fundamental importance to determine the direct relationship between catalytic performance and metal-support interactions. Herein, we provide a quantitative profile for exploring metal-support interactions by considering the highest occupied state in single-atom catalysts. The catalyst studied consisted of isolated Rh atoms dispersed on the surface of VO{sub 2} nanorods. It was observed that the activation energy of ammonia-borane hydrolysis changed when the substrate underwent a phase transition. Mechanistic studies indicate that the catalytic performance depended directly on the highest occupied state of the single Rh atoms, which was determined by the band structure of the substrates. Other metal catalysts, even with non-noble metals, that exhibited significant catalytic activity towards NH{sub 3}BH{sub 3} hydrolysis were rationally designed by adjusting their highest occupied states. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Hemicraniectomy after middle cerebral artery infarction with life-threatening Edema trial (HAMLET). Protocol for a randomised controlled trial of decompressive surgery in space-occupying hemispheric infarction.

    Science.gov (United States)

    Hofmeijer, Jeannette; Amelink, G Johan; Algra, Ale; van Gijn, Jan; Macleod, Malcolm R; Kappelle, L Jaap; van der Worp, H Bart

    2006-09-11

    Patients with a hemispheric infarct and massive space-occupying brain oedema have a poor prognosis. Despite maximal conservative treatment, the case fatality rate may be as high as 80%, and most survivors are left severely disabled. Non-randomised studies suggest that decompressive surgery reduces mortality substantially and improves functional outcome of survivors. This study is designed to compare the efficacy of decompressive surgery to improve functional outcome with that of conservative treatment in patients with space-occupying supratentorial infarction The study design is that of a multi-centre, randomised clinical trial, which will include 112 patients aged between 18 and 60 years with a large hemispheric infarct with space-occupying oedema that leads to a decrease in consciousness. Patients will be randomised to receive either decompressive surgery in combination with medical treatment or best medical treatment alone. Randomisation will be stratified for the intended mode of conservative treatment (intensive care or stroke unit care). The primary outcome measure will be functional outcome, as determined by the score on the modified Rankin Scale, at one year.

  1. Radio refractivity gradients in the lowest 100m of the atmosphere over Lagos, Nigeria in the rainy-harmattan transition phase

    Science.gov (United States)

    Dairo, O. F.; Kolawole, L. B.

    2018-01-01

    Radio engineers and researchers in conjunction with the International Telecommunication Union (ITU) have established the pivotal role of radio refractivity to the propagation of electromagnetic energy in the troposphere. In particular, the refractivity gradient statistics for the lowest 100m in the troposphere are used to determine the probability of occurrence of anomalous propagation conditions known as ducting. The major challenge to characterising the propagation condition over any environment is accessing the data of the lowest boundary layer of the atmosphere, which is highly dynamic and turbulent in evolution. High resolution radiosonde data from the Nigerian Meteorological Agency (NiMet) were used for a synoptic study of the rain-harmattan transition phase. The rain-harmattan transition phase marks the onset of the dry season due to the movement of the intertropical convergence zone interplay between (north-easterly and south-westerly) trade winds and monsoonal circulation. The lowest 100m data were analysed to determine the frequency of ducting per month. Progressive increase in the occurrence of ducting was observed during the rain-harmattan transition phase, which coincides with the West African Monsoon retreat. The results show significant divergence from previous studies, which reported that the tropospheric condition over Lagos (Geo. 6 . 5 °N, 3 . 3 °E), Nigeria, is predominantly super-refractive.

  2. Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data† †Electronic supplementary information (ESI) available: Results of similarity analysis between the 11 structures of lowest energy obtained in the AIRSS calculations and the reported structures of form III and form IV of m-ABA; unit cell parameters and volumes for all structures considered; comparison of 2θ values derived from the unit cell parameters of different structural models representing form III of m-ABA; Le Bail fitting of the experimental powder XRD pattern of form IV of m-ABA recorded at 70 K using, as the initial structural model, the reported crystal structure following geometry optimization; table of calculated (GIPAW) absolute isotropic NMR shieldings; simulated powder XRD data for the considered structures after precise geometry optimization; experimental 1H MAS NMR spectra of forms III and IV. (pdf) The calculated and experimental data for this study are provided as a supporting dataset from WRAP, the Warwick Research Archive Portal at http://wrap.warwick.ac.uk/91884. See DOI: 10.1039/c7cp04186a

    Science.gov (United States)

    Zilka, Miri; Dudenko, Dmytro V.; Hughes, Colan E.; Williams, P. Andrew; Sturniolo, Simone; Franks, W. Trent; Pickard, Chris J.

    2017-01-01

    This paper explores the capability of using the DFT-D ab initio random structure searching (AIRSS) method to generate crystal structures of organic molecular materials, focusing on a system (m-aminobenzoic acid; m-ABA) that is known from experimental studies to exhibit abundant polymorphism. Within the structural constraints selected for the AIRSS calculations (specifically, centrosymmetric structures with Z = 4 for zwitterionic m-ABA molecules), the method is shown to successfully generate the two known polymorphs of m-ABA (form III and form IV) that have these structural features. We highlight various issues that are encountered in comparing crystal structures generated by AIRSS to experimental powder X-ray diffraction (XRD) data and solid-state magic-angle spinning (MAS) NMR data, demonstrating successful fitting for some of the lowest energy structures from the AIRSS calculations against experimental low-temperature powder XRD data for known polymorphs of m-ABA, and showing that comparison of computed and experimental solid-state NMR parameters allows different hydrogen-bonding motifs to be discriminated. PMID:28944393

  3. Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Qinghe [Department of Chemistry, Key Laboratory for Preparation and Application of Ordered Structural Materials of Guangdong Province, Shantou University, Guangdong 515063, P. R. China; Zhao, Donglin [Department of Chemistry, The James Franck Institute, The University of Chicago, 929 E 57th Street, Chicago, Illinois 60637, United States; Goldey, Matthew B. [Institute for Molecular Engineering, The University of Chicago, 5747 South Ellis Avenue, Chicago, Illinois 60637, United States; Filatov, Alexander S. [Department of Chemistry, The James Franck Institute, The University of Chicago, 929 E 57th Street, Chicago, Illinois 60637, United States; Sharapov, Valerii [Department of Chemistry, The James Franck Institute, The University of Chicago, 929 E 57th Street, Chicago, Illinois 60637, United States; Colón, Yamil J. [Institute for Molecular Engineering, Materials Science Division, Argonne National Laboratory, 9700 Cass Avenue, Lemont, Illinois 60439, United States; Institute for Molecular Engineering, The University of Chicago, 5747 South Ellis Avenue, Chicago, Illinois 60637, United States; Cai, Zhengxu [Department of Chemistry, The James Franck Institute, The University of Chicago, 929 E 57th Street, Chicago, Illinois 60637, United States; Chen, Wei [Institute for Molecular Engineering, Materials Science Division, Argonne National Laboratory, 9700 Cass Avenue, Lemont, Illinois 60439, United States; Institute for Molecular Engineering, The University of Chicago, 5747 South Ellis Avenue, Chicago, Illinois 60637, United States; de Pablo, Juan [Institute for Molecular Engineering, Materials Science Division, Argonne National Laboratory, 9700 Cass Avenue, Lemont, Illinois 60439, United States; Institute for Molecular Engineering, The University of Chicago, 5747 South Ellis Avenue, Chicago, Illinois 60637, United States; Galli, Giulia [Institute for Molecular Engineering, Materials Science Division, Argonne National Laboratory, 9700 Cass Avenue, Lemont, Illinois 60439, United States; Institute for Molecular Engineering, The University of Chicago, 5747 South Ellis Avenue, Chicago, Illinois 60637, United States; Yu, Luping [Department of Chemistry, The James Franck Institute, The University of Chicago, 929 E 57th Street, Chicago, Illinois 60637, United States

    2018-03-02

    Two types of electron acceptors were synthesized by coupling two kinds of electron-rich cores with four equivalent perylene diimides (PDIs) at the a position. With fully aromatic cores, TPB and TPSe have pi-orbitals spread continuously over the whole aromatic conjugated backbone, unlike TPC and TPSi, which contain isolated PDI units due to the use of a tetrahedron carbon or silicon linker. Density functional theory calculations of the projected density of states showed that the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for TPB are localized in separate regions of space. Further, the LUMO of TPB shows a greater contribution from the orbitals belonging to the connective core of the molecules than that of TPC. Overall, the properties of the HOMO and LUMO point at increased intra-molecular delocalization of negative charge carriers for TPB and TPSe than for TPC and TPSi and hence at a more facile intra-molecular charge transfer for the former. The film absorption and emission spectra showed evidences for the inter -molecular electron delocalization in TPB and TPSe, which is consistent with the network structure revealed by X-ray diffraction studies on single crystals of TPB. These features benefit the formation of charge transfer states and/or facilitate charge transport. Thus, higher electron mobility and higher charge dissociation probabilities under J(sc) condition were observed in blend films of TPB:PTB7-Th and TPSe:PTB7-Th than those in TPC:PTB7Th and TPSi:PTB7-Th blend films. As a result, the J(sc) and fill factor values of 15.02 mA/cm(2), 0.58 and 14.36 mA/cm(2), 0.55 for TPB- and TPSe-based solar cell are observed, whereas those for TPC and TPSi are 11.55 mA/cm2, 0.47 and 10.35 mA/cm(2), 0.42, respectively.

  4. Determination of the lowest concentrations of aldehyde fixatives for completely fixing various cellular structures by real-time imaging and quantification.

    Science.gov (United States)

    Zeng, Fangfa; Yang, Wen; Huang, Jie; Chen, Yuan; Chen, Yong

    2013-05-01

    The effectiveness of fixatives for fixing biological specimens has long been widely investigated. However, the lowest concentrations of fixatives needed to completely fix whole cells or various cellular structures remain unclear. Using real-time imaging and quantification, we determined the lowest concentrations of glutaraldehyde (0.001-0.005, ~0.005, 0.01-005, 0.01-005, and 0.01-0.1 %) and formaldehyde/paraformaldehyde (0.01-0.05, ~0.05, 0.5-1, 1-1.5, and 0.5-1 %) required to completely fix focal adhesions, cell-surface particles, stress fibers, the cell cortex, and the inner structures of human umbilical vein endothelial cells within 20 min. With prolonged fixation times (>20 min), the concentration of fixative required to completely fix these structures will shift to even lower values. These data may help us understand and optimize fixation protocols and understand the potential effects of the small quantities of endogenously generated aldehydes in human cells. We also determined the lowest concentration of glutaraldehyde (0.5 %) and formaldehyde/paraformaldehyde (2 %) required to induce cell blebbing. We found that the average number and size of the fixation-induced blebs per cell were dependent on both fixative concentration and cell spread area, but were independent of temperature. These data provide important information for understanding cell blebbing, and may help optimize the vesiculation-based technique used to isolate plasma membrane by suggesting ways of controlling the number or size of fixation-induced cell blebs.

  5. Improved Apnea-Hypopnea Index and Lowest Oxygen Saturation After Maxillomandibular Advancement With or Without Counterclockwise Rotation in Patients With Obstructive Sleep Apnea

    DEFF Research Database (Denmark)

    Knudsen, Torben B.; Laulund, Anne Sofie; Ingerslev, Janne

    2015-01-01

    - and postsurgical values of pharyngeal volume measured on computed tomogram or cone-beam computed tomogram and changes in Apnea-Hypopnea Index (AHI) and lowest oxygen saturation (LSAT) values after surgery. Datawere subjected to a meta-analysis based on odds ratios (OR) with 95% confidence intervals (CIs) and P...... between pharyngeal volume changes and surgical method used. Postoperative parameters included an AHI lower than 5 (OR = 14.9; 95% CI, 2.7-83.5; P = .002), an AHI lower than 20 (OR = 114.8; 95% CI, 23.5-561.1; P

  6. Socializing space and politicizing financial innovation/destruction: some observations on Occupy Wall Street Socialisation de l’espace et politisation de l’innovation/destruction financière : quelques réflexions sur le mouvement “Occupy Wall Street”

    Directory of Open Access Journals (Sweden)

    Manuel B. Aalbers

    2012-12-01

    Full Text Available This short paper discusses two issues related to the Occupy Wall Street movement. First, a local urban political geography is presented in which Liberty Plaza is not the accidental place of Occupy Wall Street but a deliberate one, not only because it is located between the towers of global capital, but also because it constitutes a so-called “privately owned public space” (POPS. Second, a global financial political geography is presented in which I argue that the imprecise demands of Occupy Wall Street are a result not so much of the heterogeneous base of the movement but of the still largely unknown and “under-understood” nature of finance.Ce court article est consacré à deux problèmes liés au mouvement “Occupy Wall Street”. En premier lieu, nous présentons une géographie politique urbaine au niveau local dans laquelle le choix de la Plaza Liberty n’est pas accidentel mais bien délibéré, non seulement en raison de sa localisation entre les tours du capital global mais également parce que cette place représente un “espace public aux mains du privé”. Dans un second temps, nous proposons une géographie politique de la finance globale, où nous défendons l’idée que les revendications assez floues du mouvement “Occupy Wall Street” résultent non pas tant du caractère hétérogène de sa base mais plutôt de la nature même de la finance, encore largement inconnue et “sous-comprise”.

  7. Molecular Diagnostics

    OpenAIRE

    Choe, Hyonmin; Deirmengian, Carl A.; Hickok, Noreen J.; Morrison, Tiffany N.; Tuan, Rocky S.

    2015-01-01

    Orthopaedic infections are complex conditions that require immediate diagnosis and accurate identification of the causative organisms to facilitate appropriate management. Conventional methodologies for diagnosis of these infections sometimes lack accuracy or sufficient rapidity. Current molecular diagnostics are an emerging area of bench-to-bedside research in orthopaedic infections. Examples of promising molecular diagnostics include measurement of a specific biomarker in the synovial fluid...

  8. Molecular genetics

    International Nuclear Information System (INIS)

    Parkinson, D.R.; Krontiris, T.G.

    1986-01-01

    In this chapter the authors review new findings concerning the molecular genetics of malignant melanoma in the context of other information obtained from clinical, epidemiologic, and cytogenetic studies in this malignancy. These new molecular approaches promise to provide a more complete understanding of the mechanisms involved in the development of melanoma, thereby suggesting new methods for its treatment and prevention

  9. Molecular Modeling

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 9; Issue 5. Molecular Modeling: A Powerful Tool for Drug Design and Molecular Docking. Rama Rao Nadendla. General Article Volume 9 Issue 5 May 2004 pp 51-60. Fulltext. Click here to view fulltext PDF. Permanent link:

  10. Surgical decompression for space-occupying cerebral infarction (the Hemicraniectomy After Middle Cerebral Artery infarction with Life-threatening Edema Trial [HAMLET]): a multicentre, open, randomised trial.

    Science.gov (United States)

    Hofmeijer, Jeannette; Kappelle, L Jaap; Algra, Ale; Amelink, G Johan; van Gijn, Jan; van der Worp, H Bart

    2009-04-01

    Patients with space-occupying hemispheric infarctions have a poor prognosis, with case fatality rates of up to 80%. In a pooled analysis of randomised trials, surgical decompression within 48 h of stroke onset reduced case fatality and improved functional outcome; however, the effect of surgery after longer intervals is unknown. The aim of HAMLET was to assess the effect of decompressive surgery within 4 days of the onset of symptoms in patients with space-occupying hemispheric infarction. Patients with space-occupying hemispheric infarction were randomly assigned within 4 days of stroke onset to surgical decompression or best medical treatment. The primary outcome measure was the modified Rankin scale (mRS) score at 1 year, which was dichotomised between good (0-3) and poor (4-6) outcome. Other outcome measures were the dichotomy of mRS score between 4 and 5, case fatality, quality of life, and symptoms of depression. Analysis was by intention to treat. This trial is registered, ISRCTN94237756. Between November, 2002, and October, 2007, 64 patients were included; 32 were randomly assigned to surgical decompression and 32 to best medical treatment. Surgical decompression had no effect on the primary outcome measure (absolute risk reduction [ARR] 0%, 95% CI -21 to 21) but did reduce case fatality (ARR 38%, 15 to 60). In a meta-analysis of patients in DECIMAL (DEcompressive Craniectomy In MALignant middle cerebral artery infarction), DESTINY (DEcompressive Surgery for the Treatment of malignant INfarction of the middle cerebral arterY), and HAMLET who were randomised within 48 h of stroke onset, surgical decompression reduced poor outcome (ARR 16%, -0.1 to 33) and case fatality (ARR 50%, 34 to 66). Surgical decompression reduces case fatality and poor outcome in patients with space-occupying infarctions who are treated within 48 h of stroke onset. There is no evidence that this operation improves functional outcome when it is delayed for up to 96 h after stroke onset

  11. Lowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals

    KAUST Repository

    Pandey, Laxman; Doiron, Curtis; Sears, John S.; Bré das, Jean-Luc

    2012-01-01

    Polymers with low optical gaps are of importance to the organic photovoltaics community due to their potential for harnessing a large portion of the solar energy spectrum. The combination along their backbones of electron-rich and electron-deficient fragments contributes to the presence of low-lying excited states that are expected to display significant charge-transfer character. While conventional hybrid functionals are known to provide unsatisfactory results for charge-transfer excitations at the time-dependent DFT level, long-range corrected (LRC) functionals have been reported to give improved descriptions in a number of systems. Here, we use such LRC functionals, considering both tuned and default range-separation parameters, to characterize the absorption spectra of low-optical-gap systems of interest. Our results indicate that tuned LRC functionals lead to simulated optical-absorption properties in good agreement with experimental data. Importantly, the lowest-lying excited states (excitons) are shown to present a much more localized nature than initially anticipated. © 2012 the Owner Societies.

  12. Favorable performance of the DFT methods in predicting the minimum-energy structure of the lowest triplet state of WF4

    International Nuclear Information System (INIS)

    Gutowski, M.; Univ. of Utah, Salt Lake City, UT

    1999-01-01

    The tetrahedral structure of the lowest triplet state of the WF 4 complex was examined using different variants of the density functional theory (DFT) and conventional ab initio methods. The low-level, conventional, ab initio methods, such as SCF, MP2, MP3, and CISD, predict the tetrahedral structure to be a minimum, whereas the DFT schemes predict an imaginary frequency for the e vibrational mode. Only after recovering electron correlation effects at the MP4 and higher levels, the conventional electronic structure methods also predict the T d structure to be a second-order stationary point. This is not the correlation but the exchange part of the DFT functionals which is responsible for the discrepancy between the DFT and low-level, conventional, ab initio predictions. The lowering of symmetry to C 2v leads to a minimum on the lowest triplet potential energy surface and the electronic energy difference between the T d and C 2v stationary points amounts to 0.85 and 0.96 kcal/mol at the B3LYP and CCSD(T) levels, respectively

  13. Use of the reciprocity theorem for a closed form solution of scattering of the lowest axially symmetric torsional wave mode by a defect in a pipe.

    Science.gov (United States)

    Lee, Jaesun; Achenbach, Jan D; Cho, Younho

    2018-03-01

    Guided waves can effectively be used for inspection of large scale structures. Surface corrosion is often found as major defect type in large scale structures such as pipelines. Guided wave interaction with surface corrosion can provide useful information for sizing and classification. In this paper, the elastodynamic reciprocity theorem is used to formulate and solve complicated scattering problems in a simple manner. The approach has already been applied to scattering of Rayleigh and Lamb waves by defects to produce closed form solutions of amplitude of scattered waves. In this paper, the scattering of the lowest axially symmetric torsional mode, which is widely used in commercial applications, is analyzed by the reciprocity theorem. In the present paper, the theorem is used to determine the scattering of the lowest torsional mode by a tapered defect that was earlier considered experimentally and numerically by the finite element method. It is shown that by the presented method it is simple to obtain the ratio of amplitudes of scattered torsional modes for a tapered notch. The results show a good agreement with earlier numerical results. The wave field superposition technique in conjunction with the reciprocity theorem simplifies the solution of the scattering problem to yield a closed form solution which can play a significant role in quantitative signal interpretation. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Stable structures of Al510–800 clusters and lowest energy sequence of truncated octahedral Al clusters up to 10,000 atoms

    International Nuclear Information System (INIS)

    Wu, Xia; He, Chengdong

    2012-01-01

    Highlights: ► The stable structures of Al 510–800 clusters are obtained with the NP-B potential. ► Al 510–800 clusters adopt truncated octahedral (TO) growth pattern based on complete TOs at Al 405 , Al 586 , and Al 711 . ► The lowest energy sequence of complete TOs up to the size 10,000 is proposed. -- Abstract: The stable structures of Al 510–800 clusters are obtained using dynamic lattice searching with constructed cores (DLSc) method by the NP-B potential. According to the structural growth rule, octahedra and truncated octahedra (TO) configurations are adopted as the inner cores in DLSc method. The results show that in the optimized structures two complete TO structures are found at Al 586 and Al 711 . Furthermore, Al 510–800 clusters adopt TO growth pattern on complete TOs at Al 405 , Al 586 , and Al 711 , and the configurations of the surface atoms are investigated. On the other hand, Al clusters with complete TO motifs are studied up to the size 10,000 by the geometrical construction method. The structural characteristics of complete TOs are denoted by the term “family”, and the growth sequence of Al clusters is investigated. The lowest energy sequence of complete TOs is proposed.

  15. Molecular geometry

    CERN Document Server

    Rodger, Alison

    1995-01-01

    Molecular Geometry discusses topics relevant to the arrangement of atoms. The book is comprised of seven chapters that tackle several areas of molecular geometry. Chapter 1 reviews the definition and determination of molecular geometry, while Chapter 2 discusses the unified view of stereochemistry and stereochemical changes. Chapter 3 covers the geometry of molecules of second row atoms, and Chapter 4 deals with the main group elements beyond the second row. The book also talks about the complexes of transition metals and f-block elements, and then covers the organometallic compounds and trans

  16. Active surveillance for asymptomatic colonisation by multidrug-resistant bacteria in patients transferred to a tertiary care hospital in the occupied Palestinian territory.

    Science.gov (United States)

    Taha, Adham Abu; Daoud, Ayman; Zaid, Sawsan; Sammour, Sajida; Belleh, Maram; Daifi, Refqa

    2018-02-21

    Active surveillance is important in infection control programmes, allowing the detection of patients colonised with multi-drug resistant organisms and preventing the spread of multi-drug resistant organisms. The aim of this study was to determine the rate of asymptomatic colonisation with multi-drug resistant organisms and the prevalence of each organism in patients transferred to An-Najah National University Hospital, Nablus, occupied Palestinian territory. Patients transferred from other hospitals between January and December, 2015, were screened at time of admission by taking nasal, groin, and axillary swabs. Swabs were cultured and assessed for the presence of multi-drug resistant organisms (extended spectrum β-lactamase producers, Pseudomonas aeroginosae, Acinetobacter baumannii, methicillin-resistant Staphylococcus aureus, vancomycin-resistant enterococcus, and carbapenem-resistant enterobacteriaceae. Of the 822 screened patients, 265 (32%) had infections with multi-drug resistant organisms. 394 isolates of multi-drug resistant organisms were obtained: 131 (33%) isolates were extended spectrum β-lactamase producers, 119 (30%) isolates were P aeroginosae, 26 (9%) isolates were A baumannii, 94 (24%) isolates were methicillin-resistant S aureus, 13 (3%) isolates were vancomycin-resistant enterococci, and one (<1%) isolate was carbapenem-resistant enterobacteriaceae. We identified a high prevalence of asymptomatic colonisation with multidrug-resistant bacteria in transferred patients. These findings emphasise the need for a national strategy to combat the spread of multi-drug resistant organisms in the occupied Palestinian territory. An-Najah National University. Copyright © 2018 Elsevier Ltd. All rights reserved.

  17. Molecular Electronics

    DEFF Research Database (Denmark)

    Jennum, Karsten Stein

    This thesis includes the synthesis and characterisation of organic compounds designed for molecular electronics. The synthesised organic molecules are mainly based on two motifs, the obigo(phenyleneethynylenes) (OPE)s and tetrathiafulvalene (TTF) as shown below. These two scaffolds (OPE and TTF......) are chemically merged together to form cruciform-like structures that are an essential part of the thesis. The cruciform molecules were subjected to molecular conductance measurements to explore their capability towards single-crystal field-effect transistors (Part 1), molecular wires, and single electron......, however, was obtained by a study of a single molecular transistor. The investigated OPE5-TTF compound was captured in a three-terminal experiment, whereby manipulation of the molecule’s electronic spin was possible in different charge states. Thus, we demonstrated how the cruciform molecules could...

  18. Molecular sciences

    International Nuclear Information System (INIS)

    Anon.

    1975-01-01

    The research in molecular sciences summarized includes photochemistry, radiation chemistry, geophysics, electromechanics, heavy-element oxidizers , heavy element chemistry collisions, atoms, organic solids. A list of publications is included

  19. Intimate Relations between Occupiers and Occupied (Belgium and France)

    OpenAIRE

    Debruyne, Emmanuel

    2016-01-01

    During the invasion and occupation of 1914-1918, German soldiers had sexual relations with local women in Belgium and France. There were many cases of rape during the invasion, but the occupation itself was more characterized by a rise in prostitution. Other forms of intimate relations also emerged, but they generally did not outlast the war itself.

  20. Air-coupled method to investigate the lowest-order antisymmetric Lamb mode in stubbed and air-drilled phononic plates

    Directory of Open Access Journals (Sweden)

    Dongbo Zhang

    2016-08-01

    Full Text Available In this work, we applied a robust and fully air-coupled method to investigate the propagation of the lowest-order antisymmetric Lamb (A0 mode in both a stubbed and an air-drilled phononic-crystal (PC plate. By measuring simply the radiative acoustic waves of A0 mode close to the plate surface, we observed the band gaps for the stubbed PC plate caused by either the local resonance or the Bragg scattering, in frequency ranges in good agreement with theoretical predictions. We measured then the complete band gap of A0 mode for the air-drilled PC plate, in good agreement with the band structures. Finally, we compared the measurements made using the air-coupled method with those obtained by the laser ultrasonic technique.

  1. The first cytogenetic data on Strumigenys louisianae Roger, 1863 (Formicidae: Myrmicinae: Dacetini: the lowest chromosome number in the Hymenoptera of the neotropical region.

    Directory of Open Access Journals (Sweden)

    Ana Paula Alves-Silva

    Full Text Available In the present study, the first cytogenetic data was obtained for the ant species Strumigenys louisianae, from a genus possessing no previous cytogenetic data for the Neotropical region. The chromosome number observed was 2n = 4, all possessing metacentric morphology. Blocks rich in GC base pairs were observed in the interstitial region of the short arm of the largest chromosome pair, which may indicate that this region corresponds to the NORs. The referred species presented the lowest chromosome number observed for the subfamily Myrmicinae and for the Hymenoptera found in the Neotropical region. Observation of a low chromosome number karyotype has been described in Myrmecia croslandi, in which the occurrence of tandem fusions accounts for the most probable rearrangement for its formation. The accumulation of cytogenetic data may carry crucial information to ensure deeper understanding of the systematics of the tribe Dacetini.

  2. Air-coupled method to investigate the lowest-order antisymmetric Lamb mode in stubbed and air-drilled phononic plates

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Dongbo; Zhao, Jinfeng, E-mail: jinfeng.zhao@tongji.edu.cn; Li, Libing; Pan, Yongdong; Zhong, Zheng [School of Aerospace Engineering and Applied Mechanics, Tongji University, 100 Zhangwu Road, 200092, Shanghai (China); Bonello, Bernard [CNRS, UMR 7588, Institut des NanoSciences de Paris, F-75005, Paris (France); Wei, Jianxin [State Key Laboratory of Petroleum Resources and Prospecting, China University of Petroleum, 18 Xuefu Road, 102249, Pekin (China)

    2016-08-15

    In this work, we applied a robust and fully air-coupled method to investigate the propagation of the lowest-order antisymmetric Lamb (A{sub 0}) mode in both a stubbed and an air-drilled phononic-crystal (PC) plate. By measuring simply the radiative acoustic waves of A{sub 0} mode close to the plate surface, we observed the band gaps for the stubbed PC plate caused by either the local resonance or the Bragg scattering, in frequency ranges in good agreement with theoretical predictions. We measured then the complete band gap of A{sub 0} mode for the air-drilled PC plate, in good agreement with the band structures. Finally, we compared the measurements made using the air-coupled method with those obtained by the laser ultrasonic technique.

  3. Determination of the Lowest-Energy States for the Model Distribution of Trained Restricted Boltzmann Machines Using a 1000 Qubit D-Wave 2X Quantum Computer.

    Science.gov (United States)

    Koshka, Yaroslav; Perera, Dilina; Hall, Spencer; Novotny, M A

    2017-07-01

    The possibility of using a quantum computer D-Wave 2X with more than 1000 qubits to determine the global minimum of the energy landscape of trained restricted Boltzmann machines is investigated. In order to overcome the problem of limited interconnectivity in the D-Wave architecture, the proposed RBM embedding combines multiple qubits to represent a particular RBM unit. The results for the lowest-energy (the ground state) and some of the higher-energy states found by the D-Wave 2X were compared with those of the classical simulated annealing (SA) algorithm. In many cases, the D-Wave machine successfully found the same RBM lowest-energy state as that found by SA. In some examples, the D-Wave machine returned a state corresponding to one of the higher-energy local minima found by SA. The inherently nonperfect embedding of the RBM into the Chimera lattice explored in this work (i.e., multiple qubits combined into a single RBM unit were found not to be guaranteed to be all aligned) and the existence of small, persistent biases in the D-Wave hardware may cause a discrepancy between the D-Wave and the SA results. In some of the investigated cases, introduction of a small bias field into the energy function or optimization of the chain-strength parameter in the D-Wave embedding successfully addressed difficulties of the particular RBM embedding. With further development of the D-Wave hardware, the approach will be suitable for much larger numbers of RBM units.

  4. The rotational barrier in ethane: a molecular orbital study.

    Science.gov (United States)

    Quijano-Quiñones, Ramiro F; Quesadas-Rojas, Mariana; Cuevas, Gabriel; Mena-Rejón, Gonzalo J

    2012-04-20

    The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets. Also, the effect of the ZPE on rotational barrier was analyzed. We have found that σ and π energies contribution stabilize a staggered conformation. The σ(s) molecular orbital stabilizes the staggered conformation while the stabilizes the eclipsed conformation and destabilize the staggered conformation. The π(z) and molecular orbitals stabilize both the eclipsed and staggered conformations, which are destabilized by the π(v) and molecular orbitals. The results show that the method of calculation has the effect of changing the behavior of the energy change in each Occupied Molecular Orbital energy as a function of the angle of rotation about the C-C bond in ethane. Finally, we found that if the molecular orbital energy contribution is deleted from the rotational energy, an inversion in conformational preference occurs.

  5. The Rotational Barrier in Ethane: A Molecular Orbital Study

    Directory of Open Access Journals (Sweden)

    Gonzalo J. Mena-Rejón

    2012-04-01

    Full Text Available The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets. Also, the effect of the ZPE on rotational barrier was analyzed. We have found that σ and π energies contribution stabilize a staggered conformation. The σs molecular orbital stabilizes the staggered conformation while the  stabilizes the eclipsed conformation and destabilize the staggered conformation. The πz and  molecular orbitals stabilize both the eclipsed and staggered conformations, which are destabilized by the πv and  molecular orbitals. The results show that the method of calculation has the effect of changing the behavior of the energy change in each Occupied Molecular Orbital energy as a function of the angle of rotation about the C–C bond in ethane. Finally, we found that if the molecular orbital energy contribution is deleted from the rotational energy, an inversion in conformational preference occurs.

  6. Molecular fountain.

    Energy Technology Data Exchange (ETDEWEB)

    Strecker, Kevin E.; Chandler, David W.

    2009-09-01

    A molecular fountain directs slowly moving molecules against gravity to further slow them to translational energies that they can be trapped and studied. If the molecules are initially slow enough they will return some time later to the position from which they were launched. Because this round trip time can be on the order of a second a single molecule can be observed for times sufficient to perform Hz level spectroscopy. The goal of this LDRD proposal was to construct a novel Molecular Fountain apparatus capable of producing dilute samples of molecules at near zero temperatures in well-defined user-selectable, quantum states. The slowly moving molecules used in this research are produced by the previously developed Kinematic Cooling technique, which uses a crossed atomic and molecular beam apparatus to generate single rotational level molecular samples moving slowly in the laboratory reference frame. The Kinematic Cooling technique produces cold molecules from a supersonic molecular beam via single collisions with a supersonic atomic beam. A single collision of an atom with a molecule occurring at the correct energy and relative velocity can cause a small fraction of the molecules to move very slowly vertically against gravity in the laboratory. These slowly moving molecules are captured by an electrostatic hexapole guiding field that both orients and focuses the molecules. The molecules are focused into the ionization region of a time-of-flight mass spectrometer and are ionized by laser radiation. The new molecular fountain apparatus was built utilizing a new design for molecular beam apparatus that has allowed us to miniaturize the apparatus. This new design minimizes the volumes and surface area of the machine allowing smaller pumps to maintain the necessary background pressures needed for these experiments.

  7. Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

    International Nuclear Information System (INIS)

    Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2016-01-01

    Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.

  8. South Korean carbon black business: The market share of the foreign-affiliated firm occupies 60%; Gaishi shea 1kyo 6wari

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-02-28

    Entering of the foreign capital by the business bribery happens one after another in the South Korean carbon blacks business world. German Gegsa followed the matter that the business of LG chemistry was purchased last November, and rice Colombia, chemicals purchased a business from the brocade Lake petrochemistry, too. Though a domestic manufacturer 4 companies almost monopolized it, share of the foreign capital enterprise which occupies it in the gross domestic product ability by the a series of bribery was beyond 60% in the South Korean carbon blacks market at once. It has South Korea seen with foreign capital two companies with the thing, which strengthens a business in Asia in the position, and foreign capital two companies will put an offensive on the Japanese market. (translated by NEDO)

  9. Mapping of zones potentially occupied by Aedes vexans and Culex poicilipes mosquitoes, the main vectors of Rift Valley fever in Senegal

    Directory of Open Access Journals (Sweden)

    Yves M. Tourre

    2008-11-01

    Full Text Available A necessary condition for Rift Valley fever (RVF emergence is the presence of Aedes (Aedimorphus vexans and Culex (Culex poicilipes mosquitoes carrying the arbovirus and responsible for the infection. This paper presents a detailed mapping in the Sahelian region of Senegal of zones potentially occupied by these mosquitoes (ZPOMs whose population density is directly linked to ecozones in the vicinity of small ponds. The vectors habitats and breeding sites have been characterized through an integrated approach combining remote sensing technology, geographical information systems, geographical positioning systems and field observations for proper geo-referencing. From five SPOT-5 images (~10 m spatial resolution with appropriate channels, a meridional composite transect of 290 x 60 km was first constructed at the height of the summer monsoon. Subsequent ZPOMs covered major ecozones from north to south with different hydrological environments and different patterns pond distributions. It was found that an overall area of 12,817 ha ± 10% (about 0.8% of the transect is occupied by ponds with an average ZPOM 17 times larger than this (212,813 ha ± 10% or about 14% of the transect. By comparing the very humid year of 2003 with 2006 which had just below normal rainfall, the ZPOMs inter-annual variability was analyzed in a sandy-clayey ecozone with an important hydrofossil riverbed within the Ferlo region of Senegal. Very probably contributing to an increased abundance of vectors by the end of August 2003, it was shown that the aggregate pond area was already about 22 times larger than in August 2006, corresponding to an approximately five times larger total ZPOM. The results show the importance of pin-pointing small ponds (sizes down to 0.1 ha and their geographical distribution in order to assess animal exposure to the RVF vectors.

  10. The Occupy Central (Umbrella) movement and mental health distress in the Hong Kong general public: political movements and concerns as potential structural risk factors of population mental health.

    Science.gov (United States)

    Lau, Joseph T F; Kim, Yoona; Wu, Anise M S; Wang, Zixin; Huang, Bishan; Mo, Phoenix K H

    2017-05-01

    Political tension, as expressed by mass movements such as the Occupy Central movement (2014) in Hong Kong, is a potential but understudied structural factor of population mental health. A random population-based telephone survey anonymously interviewed 344 Hong Kong Chinese adults aged 18-65 years during the 2 weeks since the termination date of the 2-month-long Occupy Central movement (15/12/2014). Linear regression models were fit using mental distress (depression, anxiety and negative mood) and self-perceived changes in mood/sleeping quality as dependent variables. Prevalence of participation in the movement was 10.5% (self), 17.7% (family members/relatives), and 34.0% (peers); 8.5% had participated for ≥2 days. Young age, but not participation, was associated with mental distress. In adjusted analysis, three types of responses to the movement (worry about safety, negative emotional responses to media reports, and conflicts with peers about the movement) and emotional responses to local political situations were significantly associated with all/some of the dependent variables related to mental distress. The variable on emotions toward local political situations was correlated with the three responses to the movement; it fully mediated the associations between such responses and mental distress. Many citizens participated in the movement, which was led by youths and might have increased the general public's mental distress. Negative personal responses to the movement and emotions toward political situations were potential risk factors. As the political tension would last and political pessimism is globally found, politics may have become a regular and persistent structural risk factor negatively affecting population mental health.

  11. Molecular docking.

    Science.gov (United States)

    Morris, Garrett M; Lim-Wilby, Marguerita

    2008-01-01

    Molecular docking is a key tool in structural molecular biology and computer-assisted drug design. The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. Successful docking methods search high-dimensional spaces effectively and use a scoring function that correctly ranks candidate dockings. Docking can be used to perform virtual screening on large libraries of compounds, rank the results, and propose structural hypotheses of how the ligands inhibit the target, which is invaluable in lead optimization. The setting up of the input structures for the docking is just as important as the docking itself, and analyzing the results of stochastic search methods can sometimes be unclear. This chapter discusses the background and theory of molecular docking software, and covers the usage of some of the most-cited docking software.

  12. Molecular modeling

    Directory of Open Access Journals (Sweden)

    Aarti Sharma

    2009-01-01

    Full Text Available The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and the exponential growth of the knowledge of protein structures have made it possible for organic compounds to be tailored to decrease the harmful side effects and increase the potency. This article provides a detailed description of the techniques employed in molecular modeling. Molecular modeling is a rapidly developing discipline, and has been supported by the dramatic improvements in computer hardware and software in recent years.

  13. Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition.

    Science.gov (United States)

    Barreto, Rafael C; Coutinho, Kaline; Georg, Herbert C; Canuto, Sylvio

    2009-03-07

    A combined and sequential use of Monte Carlo simulations and quantum mechanical calculations is made to analyze the spectral shift of the lowest pi-pi* transition of phenol in water. The solute polarization is included using electrostatic embedded calculations at the MP2/aug-cc-pVDZ level giving a dipole moment of 2.25 D, corresponding to an increase of 76% compared to the calculated gas-phase value. Using statistically uncorrelated configurations sampled from the MC simulation, first-principle size-extensive calculations are performed to obtain the solvatochromic shift. Analysis is then made of the origin of the blue shift. Results both at the optimized geometry and in room-temperature liquid water show that hydrogen bonds of water with phenol promote a red shift when phenol is the proton-donor and a blue shift when phenol is the proton-acceptor. In the case of the optimized clusters the calculated shifts are in very good agreement with results obtained from mass-selected free jet expansion experiments. In the liquid case the contribution of the solute-solvent hydrogen bonds partially cancels and the total shift obtained is dominated by the contribution of the outer solvent water molecules. Our best result, including both inner and outer water molecules, is 570 +/- 35 cm(-1), in very good agreement with the small experimental shift of 460 cm(-1) for the absorption maximum.

  14. Luminescence property and lowest excited singlet state level of various carotenes; Shuju no karochinrui no hako tokusei to saitei reiki -juko jotai jun'i

    Energy Technology Data Exchange (ETDEWEB)

    Ito, T. [Miyagi Midical Univ., Miyagi (Japan)

    2000-01-01

    Specification of the lowest excited singlet state (S{sub l}) of the butadiene which is the simplest {pi} electron conjugated system molecule has not sufficiently clarified at present. Recently, Andersson et al. found the weak light emission which was considered to be the S{sub 1} fluorescence in a near infrared region in a room temperature solution of {beta}- carotene (n=11), and specified the S{sub 1} level in 14,200{+-}500cm {sup -1}. And, Fujii et al. reported the S{sub 1} fluorescence of spheroidine (n=10). In very recent, Christensen et al. measured the comparatively clear fluorescence spectrum of carotenes n=5 to 11 separated by HPLC in EPA glass at 77K, and systematically examined the unique luminescence property observed in polyene. Christensen et al. issued the warning for the rough conventional method that the S{sub 1} level was estimated from the S{sub 1} fluorescence lifetime of the polyene molecule using the comprehensive energy gap law, because the ratio of quantum yield of the S{sub 1} and S{sub 2} fluorescence is different by the substituent type of the polyene end even if n is same. (NEDO)

  15. Molecular spectroscopy

    International Nuclear Information System (INIS)

    Kokh, Eh.; Zonntag, B.

    1981-01-01

    The latest investigation results on molecular spectroscopy with application of synchrotron radiation in the region of vacuum ultraviolet are generalized. Some results on investigation of excited, superexcited and ionized molecule states with the use of adsorption spectroscopy, photoelectron spectroscopy, by fluorescent and mass-spectrometric methods are considered [ru

  16. Molecular Foundry

    Science.gov (United States)

    . New Study Indicates Greater Capacity for Carbon Storage in the Earth's Subsurface A team of Foundry minerals which make up the dominant clays in the Earth's deep subsurface. Doubling Down on Energy Storage identify molecular components within small volumes of biological samples, such as blood or urine. Industry

  17. Molecular farming

    NARCIS (Netherlands)

    Merck, K.B.; Vereijken, J.M.

    2006-01-01

    Molecular Farming is a new and emerging technology that promises relatively cheap and flexible production of large quantities of pharmaceuticals in genetically modified plants. Many stakeholders are involved in the production of pharmaceuticals in plants, which complicates the discussion on the

  18. Molecular gastronomy

    Science.gov (United States)

    This, Hervé

    2005-01-01

    For centuries, cooks have been applying recipes without looking for the mechanisms of the culinary transformations. A scientific discipline that explores these changes from raw ingredients to eating the final dish, is developing into its own field, termed molecular gastronomy. Here, one of the founders of the discipline discusses its aims and importance.

  19. Molecular Star

    Indian Academy of Sciences (India)

    In molecular self-assembly, molecules put themselves together in a predefined way ... work has been already published in Chemistry- A European Jour- nal in the September ... prevalent in matter ranging from atoms to molecules to biomolecules; it is also ... erate chemical forces are reversible and dynamic in nature mean-.

  20. Molecular ferromagnetism

    International Nuclear Information System (INIS)

    Epstein, A.J.

    1990-01-01

    This past year has been one of substantial advancement in both the physics and chemistry of molecular and polymeric ferromagnets. The specific heat studies of (DMeFc)(TCNE) have revealed a cusp at the three-dimensional ferromagnetic transition temperature with a crossover to primarily 1-D behavior at higher temperatures. This paper discusses these studies

  1. Occupied and unoccupied electronic states on vicinal Si(111) surfaces decorated with monoatomic gold chains; Besetzte und unbesetzte elektronische Zustaende vizinaler Si(111)-Oberflaechen mit atomaren Goldketten

    Energy Technology Data Exchange (ETDEWEB)

    Biedermann, Kerstin

    2012-07-12

    In this work, the occupied and unoccupied electronic states of vicinal Si(111)-Au surfaces were investigated. The research focused on amending the experimental electronic band structure by two-photon photoemission and laser-based photoemission and bringing it in line with theoretical band structure calculations. This work dealt with the Si(553)-Au, the Si(111)-(5x2)-Au and the Si(557)-Au surface. Angle-resolved UV-photoelectron spectroscopy gave access to the occupied part of the band structure and thus to the energetic position, the dispersion and the symmetry of the occupied states. Bichromatic two-photon photoemission, however, revealed information about the energetics and, in addition, about the dynamics of unoccupied states on a femtosecond timescale. Notably, the selective polarization of the laser pulses allowed for distinguishing and classifying many of the states with respect to their symmetry. All three surfaces exhibited both surface and bulk states in the occupied part of the band structure. They could be clearly identified and separated from surface contributions by means of tight-binding calculations of the bulk band structure of silicon and by comparison to each other. An added similarity of these surfaces are the one-dimensional Rashba-split gold states, which definitely show dispersion along the chains but not perpendicular to them. All surfaces exhibit states which can easily be assigned to the gold chains. Additional features, however, cannot be attributed clearly to the characteristics of the complex surface reconstruction in all cases. An assignment to surface states was only successfully accomplished for Si(553)-Au. The primary emphasis of this photoemission study was on the Si(553)-Au surface, which shows the smallest defect density in comparison to the other surfaces and hence exhibits the sharpest peaks in the experimental spectra. In accordance with ab-initio band structure calculations this surface also displays, in addition to one

  2. Molecular clouds near supernova remnants

    International Nuclear Information System (INIS)

    Wootten, H.A.

    1978-01-01

    The physical properties of molecular clouds near supernova remnants were investigated. Various properties of the structure and kinematics of these clouds are used to establish their physical association with well-known remmnants. An infrared survey of the most massive clouds revealed embedded objects, probably stars whose formation was induced by the supernova blast wave. In order to understand the relationship between these and other molecular clouds, a control group of clouds was also observed. Excitation models for dense regions of all the clouds are constructed to evaluate molecular abundances in these regions. Those clouds that have embedded stars have lower molecular abundances than the clouds that do not. A cloud near the W28 supernova remnant also has low abundances. Molecular abundances are used to measure an important parameter, the electron density, which is not directly observable. In some clouds extensive deuterium fractionation is observed which confirms electron density measurements in those clouds. Where large deuterium fractionation is observed, the ionization rate in the cloud interior can also be measured. The electron density and ionization rate in the cloud near W28 are higher than in most clouds. The molecular abundances and electron densities are functions of the chemical and dynamical state of evolution of the cloud. Those clouds with lowest abundances are probably the youngest clouds. As low-abundance clouds, some clouds near supernova remnants may have been recently swept from the local interstellar material. Supernova remnants provide sites for star formation in ambient clouds by compressing them, and they sweep new clouds from more diffuse local matter

  3. DEEP NEAR-INFRARED IMAGING OF THE ρ Oph CLOUD CORE: CLUES TO THE ORIGIN OF THE LOWEST-MASS BROWN DWARFS

    International Nuclear Information System (INIS)

    Marsh, Kenneth A.; Plavchan, Peter; Kirkpatrick, J. Davy; Lowrance, Patrick J.; Cutri, Roc M.; Velusamy, Thangasamy

    2010-01-01

    A search for young substellar objects in the ρ Oph cloud core region has been made with the aid of multiband profile-fitting point-source photometry of the deep-integration Combined Calibration Scan images of the 2MASS extended mission in the J, H, and K s bands, and Spitzer IRAC images at 3.6, 4.5, 5.8, and 8.0 μm. The field of view of the combined observations was 1 0 x 9.'3, and the 5σ limiting magnitude at J was 20.5. Comparison of the observed spectral energy distributions with the predictions of the COND and DUSTY models, for an assumed age of 1 Myr, supports the identification of many of the sources with brown dwarfs and enables the estimation of effective temperature, T eff . The cluster members are then readily distinguishable from background stars by their locations on a plot of flux density versus T eff . The range of estimated T eff values extends down to ∼750 K which, based on the COND model, would suggest the presence of objects of sub-Jupiter mass. The results also suggest that the mass function for the ρ Oph cloud resembles that of the σ Orionis cluster based on a recent study, with both rising steadily toward lower masses. The other main result from our study is the apparent presence of a progressive blueward skew in the distribution of J - H and H - K s colors, such that the blue end of the range becomes increasingly bluer with increasing magnitude. We suggest that this behavior might be understood in terms of the 'ejected stellar embryo' hypothesis, whereby some of the lowest-mass brown dwarfs could escape to locations close to the front edge of the cloud, and thereby be seen with less extinction.

  4. Evidence of Metasomatism in the Lowest Petrographic Types Inferred from A Na(-), K, Rich Rim Around A LEW 86018 (L3.1) Chondrule

    Science.gov (United States)

    Mishra, Ritesh Kumar; Marhas, Kuljeet Kaur; Simon, Justin I.; Ross, Daniel Kent

    2015-01-01

    Ordinary chondrites (OCs) represent the most abundant extraterrestrial materials and also record the widest range of alteration of primary, pristine minerals of early Solar system material available for study. Relatively few investigations, however, address: (1) the role of fluid alteration, and (2) the relationship between thermal metamorphism and metasomatism in OCs, issues that have been extensively studied in many other meteorite groups e.g., CV, CO, CR, and enstatite chondrites. Detailed elemental abundances profiles across individual chondrules, and mineralogical studies of Lewis Hills (LEW) 86018 (L3.1), an unequilibrated ordinary chondrite (UOC) of low petrographic type of 3.1 returned from Antarctica, provide evidence of extensive alteration of primary minerals. Some chondrules have Na(-), K(-), rich rims surrounded by nepheline, albite, and sodalite-like Na(-), Cl(-), Al-rich secondary minerals in the near vicinity within the matrices. Although, limited evidences of low temperature (approximately 250 C) fluid-assisted alteration of primary minerals to phyllosilicates, ferroanolivine, magnetite, and scapolite have been reported in the lowest grades (less than 3.2) Semarkona (LL3.00) and Bishunpur (LL3.10), alkali-rich secondary mineralization has previously only been seen in higher grade greater than 3.4 UOCs. This preliminary result suggests highly localized metamorphism in UOCs and widens the range of alteration in UOCs and complicates classification of petrographic type and extent of thermal metamorphism or metasomatism. The work in progress will document the micro-textures, geochemistry (Ba, Ca, REE), and isotopic composition (oxygen, Al(-)- 26 Mg-26) of mineral phases in chondrules and adjoining objects to help us understand the formation scenario and delineate possible modes of metamorphism in UOCs.

  5. MINIMIZING RESIDUAL STAND DAMAGE AND FELLING COST USING LOWEST POSSIBLE FELLING TECHNIQUE (A case study in one logging company in West Kalimantan

    Directory of Open Access Journals (Sweden)

    Sona Suhartana

    2005-03-01

    Full Text Available The implementation of felling technique in logging companies is not yet carried out efficiently and appropriately. Study on the lowest possible felling technique (LPFf is considered  to be important to  reduce residual  stand damage and felling cost. This study was carried out in a logging company in West Kalimantan in 2004. The aim of this study was to  determine the effect of LPFT on residual stand damage and felling cost. Data collected in this research include: residual stand damage, working time, timber  volume, productivity,  efficiency,  stump   height  and  felling cost.  Two categories  data were analyzed with  respect  to  their  possible  differences  using  T-test.    The  result  showed  that  the implementation   of  LPFT  was more advantage impact compared  to   that of  conventional felling technique, which is  indicated by the following factors:  (1  Trees damage decreased 2.96%;  (2 Poles damage decreased 4.75%;  (3 Felling productivity decreased 17.16%; (4 Felling efficiency  increased approximately  3.2%;  (5 Felling cost increased about Rp 327.07 /  m'; and (6 in average stump height was 40.60 cm lower.

  6. Molecular Modelling

    Directory of Open Access Journals (Sweden)

    Aarti Sharma

    2009-12-01

    Full Text Available

    The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important
    tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and
    the exponential growth of the knowledge of protein structures have made it possible for organic compounds to tailored to
    decrease harmful side effects and increase the potency. This article provides a detailed description of the techniques
    employed in molecular modeling. Molecular modelling is a rapidly developing discipline, and has been supported from
    the dramatic improvements in computer hardware and software in recent years.

  7. Glitters of warm H2 in cold diffuse molecular gas

    NARCIS (Netherlands)

    Falgarone, Edith; Beichman, Chaz; Boulanger, Francois; Combes, Francoise; Gry, Cecile; Helou, Georges; Laureijs, Rene; Pineau Des Forets, Guillaume; Valentijn, Edwin; Verstraete, Laurent

    2004-01-01

    Cold molecular hydrogen, a possibly dominant gas fraction in galaxies, does not radiate due to the symmetry and small moment of inertia of the molecule. The only tracers of cold H2, the rotational lines of CO and dust thermal emission operate only in metal-rich environments. By detecting the lowest

  8. Josephson current through a molecular transistor in a dissipative environment

    DEFF Research Database (Denmark)

    Novotny, T; Rossini, Gianpaolo; Flensberg, Karsten

    2005-01-01

    We study the Josephson coupling between two superconductors through a single correlated molecular level, including Coulomb interaction on the level and coupling to a bosonic environment. All calculations are done to the lowest, i.e., the fourth, order in the tunneling coupling and we find...

  9. Molecular scale

    Directory of Open Access Journals (Sweden)

    Christopher H. Childers

    2016-03-01

    Full Text Available This manuscript demonstrates the molecular scale cure rate dependence of di-functional epoxide based thermoset polymers cured with amines. A series of cure heating ramp rates were used to determine the influence of ramp rate on the glass transition temperature (Tg and sub-Tg transitions and the average free volume hole size in these systems. The networks were comprised of 3,3′-diaminodiphenyl sulfone (33DDS and diglycidyl ether of bisphenol F (DGEBF and were cured at ramp rates ranging from 0.5 to 20 °C/min. Differential scanning calorimetry (DSC and NIR spectroscopy were used to explore the cure ramp rate dependence of the polymer network growth, whereas broadband dielectric spectroscopy (BDS and free volume hole size measurements were used to interrogate networks’ molecular level structural variations upon curing at variable heating ramp rates. It was found that although the Tg of the polymer matrices was similar, the NIR and DSC measurements revealed a strong correlation for how these networks grow in relation to the cure heating ramp rate. The free volume analysis and BDS results for the cured samples suggest differences in the molecular architecture of the matrix polymers due to cure heating rate dependence.

  10. Luminescence studies of molecular materials

    International Nuclear Information System (INIS)

    Miller, P.F.

    2000-01-01

    Molecular materials have been widely studied for their potential uses in novel semiconductor devices. They occupy the intellectually interesting area between molecular and bulk descriptions of matter, and as such often have unique and useful characteristics. The design and engineering of these structures is inter-disciplinary in its nature, embracing the fields of physics, electrical engineering and both synthetic and physical chemistry. In this thesis luminescence studies of molecular materials will be presented that probe the nature of the excited states in two promising semiconductor systems. Luminescence techniques provide a powerful and sensitive tool in the investigation of kinetic pathways of radiative and non-radiative emission from these samples. This is particularly appropriate here, as the materials being studied are of potential use in electroluminescent devices. The suitability of photoluminescence techniques comes from both the electroluminescence and photoluminescence sharing the same emitting state. The first class of material studied here is an organic semiconducting polymer, cyano-substituted polyphenylenevinylene (CN-PPV). Conjugated polymers combine semiconducting electronic properties with favourable processing properties and offer the possibility of tuning their optical and electronic properties chemically. The cyanosubstitution increases the electron affinity of the polymer backbone, facilitating electron injection in light-emitting diodes. The polymers are soluble in solvents such as toluene and chloroform due the presence of alkoxy sidegroups. CdSe semiconductor nanocrystals are the other class of material characterised in this work. Semiconductor nanocrystals exhibit interesting size-tunable optical properties due to the confinement of the electronic wave functions. Characterisation of samples produced by different synthetic routes has been carried out to demonstrate the advantages of a novel synthetic method in terms of physical and

  11. Investigation of space-occupying lesions in the liver with technetium-99m tin colloid and indium-113m-chloride

    International Nuclear Information System (INIS)

    Nelson, M.J.; Klopper, J.F.

    1985-01-01

    Liver scanning with radiocolloids is an important method to determine the presence, the position and the size of space-occupying lesions in the liver. Unfortunately, this information is nonspecific and it is not possible to distinguish between tumours, abscesses or cysts. Thirty-six patients in whom a definite diagnosis of hepatoma, amoebic liver abscess or echinococcus cyst had been made were examined with technetium-99m tin colloid and indium-113m chloride. The amoebic liver abscesses were avascular, showed a hyperaemic area surrounding the abscess and appeared smaller on the indium than on the technetium scan. The hepatomas showed greater vascularity and absence of the hyperaemic area. Cysts were avascular, did not show a hyperaemic rim and the size was equal on both scans. The experience of the observers had an influence on the accuracy of interpretation of the scans; experienced observers made a correct diagnosis in 73% of cases. It is suggested that simultaneous technetium-99m tin colloid and indium 113m-chloride scans provide additional specificity in the differential diagnosis between hepatoma, amoebic liver abscess and echinococcus cysts

  12. Investigation of space-occupying lesions in the liver with technetium-99m tin colloid and indium-113m-chloride

    Energy Technology Data Exchange (ETDEWEB)

    Nelson, M.J. (Provincial Hospital, Port Elizabeth (South Africa). Dept. of Nuclear Medicine); Klopper, J.F. (Stellenbosch Univ. (South Africa). Dept. of Nuclear Medicine)

    1985-01-26

    Liver scanning with radiocolloids is an important method to determine the presence, the position and the size of space-occupying lesions in the liver. Unfortunately, this information is nonspecific and it is not possible to distinguish between tumours, abscesses or cysts. Thirty-six patients in whom a definite diagnosis of hepatoma, amoebic liver abscess or echinococcus cyst had been made were examined with technetium-99m tin colloid and indium-113m chloride. The amoebic liver abscesses were avascular, showed a hyperaemic area surrounding the abscess and appeared smaller on the indium than on the technetium scan. The hepatomas showed greater vascularity and absence of the hyperaemic area. Cysts were avascular, did not show a hyperaemic rim and the size was equal on both scans. The experience of the observers had an influence on the accuracy of interpretation of the scans; experienced observers made a correct diagnosis in 73% of cases. It is suggested that simultaneous technetium-99m tin colloid and indium 113m-chloride scans provide additional specificity in the differential diagnosis between hepatoma, amoebic liver abscess and echinococcus cysts.

  13. Political Economy of Aid in Conflict: An Analysis of Pre- and Post-Intifada Donor Behaviour in the Occupied Palestinian Territories

    Directory of Open Access Journals (Sweden)

    Sahar Taghdisi Rad

    2015-04-01

    Full Text Available Despite conflict-affected economies being among the largest recipients of aid worldwide, the theoretical frameworks and the political inclinations of donors make it very unlikely for their assistance programmes to have a lasting developmental impact in conflict zones. This paper highlights the key shortcomings in donors’ theoretical frameworks, policies and approaches when dealing with a situation of conflict – suggesting that such shortcomings in some cases could even contribute towards a prolonging of the conflict itself. A pre- and post-Intifada analysis of donor activities in the occupied Palestinian territories is presented in order to demonstrate the stark shifts in donor funding in response to the rise of conflict: from development spending to institution building and governance reforms. It is argued that this shift was not only out of tune with the emerging needs of the Palestinian economy, but also, in some cases, helped worsen the impact of the conflict on the Palestinian economy – yet, nevertheless, it helped to justify the donors’ continued presence in one of the most politically-charged conflicts in the world.

  14. 职务侵占罪与盗窃罪的区别%The Distinguish Between Post Occupy Crime and Stealing

    Institute of Scientific and Technical Information of China (English)

    刘虹; 张海娟

    2011-01-01

    职务侵占罪与盗窃罪在性质方面的根本差别在于:职务侵占罪除了行为人利用职务便利非法占有单位财产之外,还存在对"信赖利益的破坏",即对社会诚信的践踏。只要与单位存在"事实劳动关系"就可成为职务侵占罪的犯罪主体。盗窃罪的客观表现是一般主体秘密窃取公私财产,彼此之间没有交集性质的"信赖"。%The difference between post occupies crime and stealing is people who commit crime uses post convenient or not.The one who has the real work relationship with unit can be the crime subject.Form the legal benefits maintain theory,stealing crime infringe up

  15. The place occupied by early measurement (20th minute) of the thyroid uptake of sup(99m)Tc pertechnetate in thyroid pathology

    International Nuclear Information System (INIS)

    Guilloteaux, Gerard.

    1977-01-01

    The place occupied by early measurement (20th minute) of the thyroid uptake of sup(99m)Tc pertechnetate is situated for different types of thyroid condition (hypo-, normo- and hyperthyroidism). The use of technetium is simple in practice because only the cervical and crural radioactivity measurements are required. Like all simplified methods it involves risks of errors but lends itself to systematic routine use. The practical advantages of this isotope, which in view of its short half-life appears with iodine 123 as the nearly ideal tracer for thyroid exploration at present are outlined. The thyroid gland can be studied both functionally and scintigraphically at the cost of minimum irradiation, which is a great advantage. The fact that a number of data may be obtained in less than an hour (including scintigraphy) is a particularly valuable asset. However the method has its limits. For example a diagnosis of hyper or hypothyroidism based on the technetium uptake at the 20th minute alone is out of the question. A zero uptake may be observed in the presence of Basedow's disease or conversely a high uptake in hypo- or euthyroid cases. Discrimination is satisfactory between hyper and euthyroid but not between eu- and hypothyroid subjects. Technological progress however promises a routine use of 123 I and 99mTc together, the two isotopes serving to explore two different phases of the thyroid metabolism [fr

  16. Spintronics: The molecular way

    Science.gov (United States)

    Cornia, Andrea; Seneor, Pierre

    2017-05-01

    Molecular spintronics is an interdisciplinary field at the interface between organic spintronics, molecular magnetism, molecular electronics and quantum computing, which is advancing fast and promises large technological payoffs.

  17. Redox markers for drought-induced nodule senescence, a process occurring after drought-induced senescence of the lowest leaves in soybean (Glycine max).

    Science.gov (United States)

    Marquez-Garcia, Belén; Shaw, Daniel; Cooper, James William; Karpinska, Barbara; Quain, Marian Dorcas; Makgopa, Eugene Matome; Kunert, Karl; Foyer, Christine Helen

    2015-09-01

    leaf ranks. At this stage, a number of drought-induced changes in nodule metabolites were observed but no metabolite or transcript markers of senescence could be detected. It is concluded that stress-induced senescence in the lowest leaf ranks precedes nodule senescence, suggesting that leaves of low photosynthetic capacity are sacrificed in favour of nodule nitrogen metabolism. © The Author 2015. Published by Oxford University Press on behalf of the Annals of Botany Company. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  18. Crystal and molecular structure studies of (Z)-N-methyl-C-4-substituted phenyl nitrones by XRD, DFT, FTIR and NMR methods

    Science.gov (United States)

    Lasri, Jamal; Eltayeb, Naser Eltaher; Haukka, Matti; Alghamdi, Yousef

    2017-01-01

    (Z)-N-methyl-C-4-substituted phenyl nitrones -O+N(Me)=C(H)R (Z-2a R = 4-ClC6H4, Z-2b R = 4-NO2C6H4, Z-2c R = 4-CH3OC6H4) were synthesized and characterized by elemental analyses, FTIR, 1H, 13C and DEPT-135 NMR spectroscopy and also by single crystal X-ray diffraction (in the case of Z-2a and Z-2b). The geometries of the nitrone molecules Z-2a, Z-2b and Z-2c and their E-isomers; (E)-N-methyl-C-4-chlorophenyl nitrone E-2a, (E)-N-methyl-C-4-nitrophenyl nitrone E-2b and (E)-N-methyl-C-4-methoxyphenyl nitrone E-2c were optimized using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory. The theoretical vibrational frequencies obtained by DFT calculations are in good agreement with the experimental values. The electronics structures were described in terms of the distribution of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). Gauge independent atomic orbital (GIAO) method was used to calculate the NMR spectra, the correlation between the calculated and experimental chemical shifts is mostly in the range of 0.94-0.97 for 1H, whereas, the correlation for 13C is 0.99. Thermodynamics study showed that the Z-isomer is favoured than E-isomer with energy barrier of 7.1, 7.2 and 7.1 kcal/mol for Z-2a, Z-2b and Z-2c, respectively. The abundance of the most stable species Z-isomers is equal to 99.99% for all three compounds at 298 K in gas phase.

  19. Molecular nanomagnets

    CERN Document Server

    Gatteschi, Dante; Villain, Jacques

    2006-01-01

    Nanomagnetism is a rapidly expanding area of research which appears to be able to provide novel applications. Magnetic molecules are at the very bottom of the possible size of nanomagnets and they provide a unique opportunity to observe the coexistence of classical and quantum properties. The discovery in the early 90's that a cluster comprising twelve manganese ions shows hysteresis of molecular origin, and later proved evidence of quantum effects, opened a new research area whichis still flourishing through the collaboration of chemists and physicists. This book is the first attempt to cover

  20. Molecular plasmonics

    CERN Document Server

    Fritzsche, Wolfgang

    2014-01-01

    Adopting a novel approach, this book provides a unique ""molecular perspective"" on plasmonics, concisely presenting the fundamentals and applications in a way suitable for beginners entering this hot field as well as for experienced researchers and practitioners. It begins by introducing readers to the optical effects that occur at the nanoscale and particularly their modification in the presence of biomolecules, followed by a concise yet thorough overview of the different methods for the actual fabrication of nanooptical materials. Further chapters address the relevant nanooptics, as well as

  1. University students' knowledge of corneal donation and willingness to donate corneas in the occupied Palestinian territory: a cross-sectional study.

    Science.gov (United States)

    Al-Labadi, Liana; Gammoh, Yazan; Shehada, Reham; Shahin, Reem; Jbarah, Walaa; Amro, Madleen; Athamny, Hanan

    2018-02-21

    Access to corneal transplantation is limited worldwide because of poor knowledge. Ethical, religious, and cultural barriers contribute to low rates of corneal donation. In the occupied Palestinian territory, limited information is available on factors affecting corneal donation. The aim of this study was to assess the knowledge and willingness towards corneal donation in Palestinian students. This cross-sectional study included university students selected through convenience sampling in Nablus in the summer of 2016. The sample size was determined using the sample formulae and a 15% non-response rate. All students registered in obligatory courses were included in the study after verbal consent. Each participant was given a self-administered questionnaire consisting of 14 questions to assess knowledge, awareness, and willingness toward corneal donation. Frequencies were used for descriptive analysis, and associations were determined using multivariate analysis and χ 2 test, with a p value of less than 0·05 considered significant. Of the 634 students completing the questionnaire, 411 (65%) were women, 614 (97%) were Muslims, and 155 (25%) were health or medical students. 592 (93%) respondents were unaware of eye bank availability, and 407 (69%; p=0.002) of these respondents did not show willingness towards corneal donation. 431 (67%) respondents were aware of a lack in corneal donation, but 274 (64%; p=0·01) of these respondents did not show willingness towards corneal donation. 429 (68%) respondents were not willing to donate their corneas, the most common reasons being disapproval by family members and poor awareness. We found no association between sociodemographic factors and willingness was determined. Palestinian students are aware of the lack of local cornea donation but are unwilling to donate their corneas. The study results are not representative of the entire population because of the homogeneous nature of the sample. Large efforts are needed locally to

  2. Association between exposure to political violence and intimate-partner violence in the occupied Palestinian territory: a cross-sectional study.

    Science.gov (United States)

    Clark, Cari Jo; Everson-Rose, Susan A; Suglia, Shakira Franco; Btoush, Rula; Alonso, Alvaro; Haj-Yahia, Muhammad M

    2010-01-23

    Intimate-partner violence might increase during and after exposure to collective violence. We assessed whether political violence was associated with male-to-female intimate-partner violence in the occupied Palestinian territory. A nationally representative, cross-sectional survey was done between Dec 18, 2005, and Jan 18, 2006, by the Palestinian Central Bureau of Statistics. 4156 households were randomly selected with a multistage random cluster design, from which 3815 ever-married women aged 15-64 years were identified. We restricted our analysis to presently married women (n=3510, 92% participation rate), who completed a short version of the revised conflict tactics scales and exposure to political violence inventory. Exposure to political violence was characterised as the husband's direct exposure, his indirect exposure via his family's experiences, and economic effects of exposure on the household. We used adjusted multinomial logistic regression models to estimate odds ratios (ORs) for association between political violence and intimate-partner violence. Political violence was significantly related to higher odds of intimate-partner violence. ORs were 1.89 (95% CI 1.29-2.76) for physical and 2.23 (1.49-3.35) for sexual intimate-partner violence in respondents whose husbands were directly exposed to political violence compared with those whose husbands were not directly exposed. For women whose husbands were indirectly exposed, ORs were 1.61 (1.25-2.07) for physical and 1.97 (1.49-2-60) for sexual violence, compared with those whose husbands were not indirectly exposed. Economic effects of exposure were associated with increased odds of intimate-partner violence in the Gaza Strip only. Because exposure to political violence is associated with increased odds of intimate-partner violence, and exposure to many traumas is associated with poor health, a range of violent exposures should be assessed when establishing the need for psychosocial interventions in

  3. Variability in clinical prevalence of PaV1 in Caribbean spiny lobsters occupying commercial casitas over a large bay in Mexico.

    Science.gov (United States)

    Candia-Zulbarán, Rebeca I; Briones-Fourzán, Patricia; Negrete-Soto, Fernando; Barradas-Ortiz, Cecilia; Lozano-Álvarez, Enrique

    2012-08-27

    In Bahía de la Ascensión, Mexico, the fishery for spiny lobsters Panulirus argus is based on the extensive use of casitas, large artificial shelters that can harbor the full size range of these highly gregarious lobsters. The discovery of a pathogenic virus in these lobsters (Panulirus argus virus 1, or PaV1) has raised concern about its potential effects on casita-based fisheries. Because in Bahía de la Ascensión visibly infected lobsters represent an immediate loss of revenue, we examined variability in clinical prevalence of PaV1 (percentage of lobsters visibly infected) in thousands of lobsters sampled from the commercial catch at the onset of 3 consecutive fishing years, and from 530 casitas distributed over 3 zones within the bay during 2 fishing and 2 closed seasons. In the commercial catch (lobsters 67 to 147 mm carapace length [CL]), clinical prevalence of PaV1 was low and was not affected by year or sex. In lobsters (9.2 to 115.0 mm CL) that occupied casitas, clinical prevalence of PaV1 varied with sampling season and was always higher in juveniles than in subadults or adults, but was consistently lower in one zone relative to the other 2 zones. The average clinical prevalence of PaV1 in this bay was statistically similar to the average clinical prevalence reported in Cuba, where casitas are also used, and in Florida Bay, USA, where casitas are not used. To date, PaV1 has had no discernible impact on the lobster fishery in Bahía de la Ascensión, suggesting that clinical prevalence is not influenced by the use of casitas per se.

  4. Comparison of manual and automatic segmentation methods for brain structures in the presence of space-occupying lesions: a multi-expert study

    International Nuclear Information System (INIS)

    Deeley, M A; Cmelak, A J; Malcolm, A W; Moretti, L; Jaboin, J; Niermann, K; Yang, Eddy S; Yu, David S; Ding, G X; Chen, A; Datteri, R; Noble, J H; Dawant, B M; Donnelly, E F; Yei, F; Koyama, T

    2011-01-01

    The purpose of this work was to characterize expert variation in segmentation of intracranial structures pertinent to radiation therapy, and to assess a registration-driven atlas-based segmentation algorithm in that context. Eight experts were recruited to segment the brainstem, optic chiasm, optic nerves, and eyes, of 20 patients who underwent therapy for large space-occupying tumors. Performance variability was assessed through three geometric measures: volume, Dice similarity coefficient, and Euclidean distance. In addition, two simulated ground truth segmentations were calculated via the simultaneous truth and performance level estimation algorithm and a novel application of probability maps. The experts and automatic system were found to generate structures of similar volume, though the experts exhibited higher variation with respect to tubular structures. No difference was found between the mean Dice similarity coefficient (DSC) of the automatic and expert delineations as a group at a 5% significance level over all cases and organs. The larger structures of the brainstem and eyes exhibited mean DSC of approximately 0.8-0.9, whereas the tubular chiasm and nerves were lower, approximately 0.4-0.5. Similarly low DSCs have been reported previously without the context of several experts and patient volumes. This study, however, provides evidence that experts are similarly challenged. The average maximum distances (maximum inside, maximum outside) from a simulated ground truth ranged from (-4.3, +5.4) mm for the automatic system to (-3.9, +7.5) mm for the experts considered as a group. Over all the structures in a rank of true positive rates at a 2 mm threshold from the simulated ground truth, the automatic system ranked second of the nine raters. This work underscores the need for large scale studies utilizing statistically robust numbers of patients and experts in evaluating quality of automatic algorithms.

  5. Segmentation editing improves efficiency while reducing inter-expert variation and maintaining accuracy for normal brain tissues in the presence of space-occupying lesions

    International Nuclear Information System (INIS)

    Deeley, M A; Chen, A; Cmelak, A; Malcolm, A; Jaboin, J; Niermann, K; Yang, Eddy S; Yu, David S; Datteri, R D; Noble, J; Dawant, B M; Donnelly, E; Moretti, L

    2013-01-01

    Image segmentation has become a vital and often rate-limiting step in modern radiotherapy treatment planning. In recent years, the pace and scope of algorithm development, and even introduction into the clinic, have far exceeded evaluative studies. In this work we build upon our previous evaluation of a registration driven segmentation algorithm in the context of 8 expert raters and 20 patients who underwent radiotherapy for large space-occupying tumours in the brain. In this work we tested four hypotheses concerning the impact of manual segmentation editing in a randomized single-blinded study. We tested these hypotheses on the normal structures of the brainstem, optic chiasm, eyes and optic nerves using the Dice similarity coefficient, volume, and signed Euclidean distance error to evaluate the impact of editing on inter-rater variance and accuracy. Accuracy analyses relied on two simulated ground truth estimation methods: simultaneous truth and performance level estimation and a novel implementation of probability maps. The experts were presented with automatic, their own, and their peers’ segmentations from our previous study to edit. We found, independent of source, editing reduced inter-rater variance while maintaining or improving accuracy and improving efficiency with at least 60% reduction in contouring time. In areas where raters performed poorly contouring from scratch, editing of the automatic segmentations reduced the prevalence of total anatomical miss from approximately 16% to 8% of the total slices contained within the ground truth estimations. These findings suggest that contour editing could be useful for consensus building such as in developing delineation standards, and that both automated methods and even perhaps less sophisticated atlases could improve efficiency, inter-rater variance, and accuracy. (paper)

  6. Diagnosis and treatment of progressive space-occupying radiation necrosis following stereotactic radiosurgery for brain metastasis: value of proton magnetic resonance spectroscopy

    International Nuclear Information System (INIS)

    Kimura, T.; Sako, K.; Tohyama, Y.; Aizawa, S.; Tanaka, T.; Yoshida, H.; Aburano, T.; Tanaka, K.

    2003-01-01

    There have been some reports that radiation necrosis can be controlled conservatively. There are rare cases showing progressive space-occupying radiation necrosis (PSORN). It is very difficult to control PSORN by conservative treatment. The purpose of this study was to evaluate the early diagnosis of these cases and the timing of surgery for patients with PSORN. We have experienced some cases where quality of life was improved by the removal of PSORN after stereotactic radiosurgery (SRS) for brain metastases. Therefore, we evaluated retrospectively the diagnosis and treatment of six cases of symptomatic PSORN at approximately 6-12 months after SRS for metastatic brain tumours. In all six cases, on Magnetic Resonance Imaging with Gd contrast material (Gd-MRI), PSORN was revealed as a ring-like enhanced mass with large perifocal oedema coupled with the appearance of neurological deficit. Proton Magnetic Resonance Spectroscopy ( 1 H-MRS) enabled us to differentiate PSORN from recurrence of metastases in all six cases. Single Photon Emission Computed Tomography with thallium-201 chloride ( 201 TICI-SPECT) enabled us to do this in four cases of the six. In four cases of the six, lesionectomy of the ring-like enhanced mass (PSORN) was performed, und in two of these cases the removal was performed within 4 weeks from the time when conservative treatment became ineffective, and the neurological deficit and perifocal oedema was improved as was the quality of life. However, in the other two patients who were left for more than 16 weeks, the deficit was gradually progressive. The two patients who did not receive lesionectomy were treated by conservative means with steroids and/or heparin and warfarin and they had progressive neurological symptoms. Although, the number of patients is small in this study, and more data will be needed, it is recommended that lesionectomy is performed at an early stage, if possible, when conservative management has failed. (author)

  7. Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies

    Energy Technology Data Exchange (ETDEWEB)

    Costandy, Joseph; Michalis, Vasileios K.; Economou, Ioannis G., E-mail: i.tsimpanogiannis@qatar.tamu.edu, E-mail: ioannis.economou@qatar.tamu.edu [Chemical Engineering Program, Texas A& M University at Qatar, P.O. Box 23874, Doha (Qatar); Tsimpanogiannis, Ioannis N., E-mail: i.tsimpanogiannis@qatar.tamu.edu, E-mail: ioannis.economou@qatar.tamu.edu [Chemical Engineering Program, Texas A& M University at Qatar, P.O. Box 23874, Doha (Qatar); Environmental Research Laboratory, National Center for Scientific Research NCSR “Demokritos,” 15310 Aghia Paraskevi, Attikis (Greece); Stubos, Athanassios K. [Environmental Research Laboratory, National Center for Scientific Research NCSR “Demokritos,” 15310 Aghia Paraskevi, Attikis (Greece)

    2016-03-28

    We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies.

  8. Progress on molecular imaging

    International Nuclear Information System (INIS)

    Chen Quan; Zhang Yongxue

    2011-01-01

    Molecular imaging is a new era of medical imaging,which can non-invasively monitor biological processes at the cellular and molecular level in vivo, including molecular imaging of nuclear medicine, magnetic resonance molecular imaging, ultrasound molecular imaging,optical molecular imaging and molecular imaging with X-ray. Recently, with the development of multi-subjects amalgamation, multimodal molecular imaging technology has been applied in clinical imaging, such as PET-CT and PET-MRI. We believe that with development of molecular probe and multi-modal imaging, more and more molecular imaging techniques will be applied in clinical diagnosis and treatment. (authors)

  9. Origin and role of gap states in organic semiconductor studied by UPS: as the nature of organic molecular crystals

    International Nuclear Information System (INIS)

    Yang, Jin-Peng; Bussolotti, Fabio; Kera, Satoshi; Ueno, Nobuo

    2017-01-01

    This article reviews experimental studies on ‘bridging electronic structure and charge transport property of organic semiconductors’ performed using ultraviolet photoelectron spectroscopy (UPS) and related methods mainly in Chiba University, Japan, in particular on the investigation of the origin and the role of electronic states existing in the highest occupied molecular orbital band–lowest unoccupied molecular orbital band (HOMO–LUMO) gap. We summarize experimental observations including direct measurements of ‘invisible’ gap states with ultrahigh sensitivity UPS, which demonstrate that there exist intrinsic gap states in organic semiconductors. We firstly describe the nature of organic molecular solids to understand features of organic semiconductors because such intrinsic gap states are a result of the interplay of these features, which give the principal difference between the organic semiconductor and inorganic counterpart. We then discuss (i) the origin and role of the band gap states in relation to intermolecular interaction/band dispersion and electron–phonon coupling, (ii) the Fermi level pinning issue in organic semiconductors, and (iii) the method of computing the Fermi level position within the HOMO–LUMO gap for experimental groups. The gap states of organic semiconductors appear easily when a weak perturbation is applied to the organic system, namely by contact with other material, by injecting a charge, by elevating temperature, and by exposure to 1 atm gas. What we finally found is that tailing states of HOMO and LUMO always exist, and their energy distributions must not be symmetric; they thus produce a larger Fermi level shift from the mid gap position than previously thought. Furthermore, as shown by computational work, Fermi level pinning , which is a well-known phenomena in semiconductor devices field, occurs in weakly interacting organic/conductor systems without any gap states if the system temperature is not zero ( T

  10. Origin and role of gap states in organic semiconductor studied by UPS: as the nature of organic molecular crystals

    Science.gov (United States)

    Yang, Jin-Peng; Bussolotti, Fabio; Kera, Satoshi; Ueno, Nobuo

    2017-10-01

    This article reviews experimental studies on ‘bridging electronic structure and charge transport property of organic semiconductors’ performed using ultraviolet photoelectron spectroscopy (UPS) and related methods mainly in Chiba University, Japan, in particular on the investigation of the origin and the role of electronic states existing in the highest occupied molecular orbital band-lowest unoccupied molecular orbital band (HOMO-LUMO) gap. We summarize experimental observations including direct measurements of ‘invisible’ gap states with ultrahigh sensitivity UPS, which demonstrate that there exist intrinsic gap states in organic semiconductors. We firstly describe the nature of organic molecular solids to understand features of organic semiconductors because such intrinsic gap states are a result of the interplay of these features, which give the principal difference between the organic semiconductor and inorganic counterpart. We then discuss (i) the origin and role of the band gap states in relation to intermolecular interaction/band dispersion and electron-phonon coupling, (ii) the Fermi level pinning issue in organic semiconductors, and (iii) the method of computing the Fermi level position within the HOMO-LUMO gap for experimental groups. The gap states of organic semiconductors appear easily when a weak perturbation is applied to the organic system, namely by contact with other material, by injecting a charge, by elevating temperature, and by exposure to 1 atm gas. What we finally found is that tailing states of HOMO and LUMO always exist, and their energy distributions must not be symmetric; they thus produce a larger Fermi level shift from the mid gap position than previously thought. Furthermore, as shown by computational work, Fermi level pinning, which is a well-known phenomena in semiconductor devices field, occurs in weakly interacting organic/conductor systems without any gap states if the system temperature is not zero (T  >  0). We

  11. p38 (Mapk14/11) occupies a regulatory node governing entry into primitive endoderm differentiation during preimplantation mouse embryo development

    Czech Academy of Sciences Publication Activity Database

    Thamodaran, V.; Bruce, Alexander

    2016-01-01

    Roč. 6, č. 9 (2016), č. článku 160190. ISSN 2046-2441 Grant - others:GA ČR(CZ) GA13-03295S Institutional support: RVO:60077344 Keywords : preimplantation mouse embryo * cell-fate * primitive endoderm Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 3.481, year: 2016 http://rsob.royalsocietypublishing.org/content/6/9/160190

  12. Pesticide use and opportunities of exposure among farmers and their families: cross-sectional studies 1998-2006 from Hebron governorate, occupied Palestinian territory

    Directory of Open Access Journals (Sweden)

    Sham'a Farid

    2010-10-01

    Full Text Available Abstract Background Adverse health effects caused by pesticide exposure have been reported in occupied Palestinian territory and the world at large. The objective of this paper is to compare patterns of pesticide use in Beit-U'mmar village, West Bank, between 1998 and 2006. Methods We studied two populations in Beit-U'mmar village, comprised of: 1 61 male farmers and their wives in 1998 and 2 250 male farmers in 2006. Both populations completed a structured interview, which included questions about socio-demographic factors, types of farming tasks, as well as compounds, quantities, and handling of pesticides. Using the 1998 population as a reference, we applied generalized linear regression models (GLM and 95% confidence intervals (CI in order to estimate prevalence differences (PD between the two populations. Results In 1998, farmers used 47 formulated pesticides on their crops. In 2006, 16 of these pesticides were still in use, including five internationally banned compounds. There were positive changes with less use of large quantities of pesticides (>40 units/year (PD -51; CI -0.60, -0.43, in applying the recommended dosage of pesticides (PD +0.57; CI +0.48, +0.68 and complying with the safety period (PD +0.89; CI+0.83, +0.95. Changes also included farmers' habits while applying pesticides, such as less smoking (PD -0.20; CI-0.34, -0.07 and eating at the work place (PD -0.33; CI-0.47, -0.19. No significant changes were found from 1998 to 2006 regarding use of personal protective equipment, pesticide storage, farmers' habits after applying pesticides, and in using some highly hazardous pesticides. Conclusions The results were based on two cross-sectional surveys and should be interpreted with caution due to potential validity problems. The results of the study suggest some positive changes in the handling of pesticides amongst participants in 2006, which could be due to different policy interventions and regulations that were implemented

  13. 21st Century Strategies for Policing Protest: What Major Cities’ Responses to the Occupy Movement Tell U.S. about the Future of Police Response to Public Protest

    Science.gov (United States)

    2014-03-01

    riot gear or other personal protective equipment. In mid-October and in response to a “ rescheduled ” eviction and cleanup of Zuccotti park...registered nurses .348 Online videos and news reports establish that, during the early stages of the Occupy Portland marches and encampment, officers

  14. Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge

    Energy Technology Data Exchange (ETDEWEB)

    Llave, Ezequiel de la; Herrera, Santiago E.; Adam, Catherine; Méndez De Leo, Lucila P.; Calvo, Ernesto J.; Williams, Federico J., E-mail: fwilliams@qi.fcen.uba.ar [INQUIMAE-CONICET, Departamento de Química Inorgánica, Analítica y Química-Física, Facultad Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, Buenos Aires C1428EHA (Argentina)

    2015-11-14

    The molecular and electronic structure of Os(II) complexes covalently bonded to self-assembled monolayers (SAMs) on Au(111) surfaces was studied by means of polarization modulation infrared reflection absorption spectroscopy, photoelectron spectroscopies, scanning tunneling microscopy, scanning tunneling spectroscopy, and density functional theory calculations. Attachment of the Os complex to the SAM proceeds via an amide covalent bond with the SAM alkyl chain 40° tilted with respect to the surface normal and a total thickness of 26 Å. The highest occupied molecular orbital of the Os complex is mainly based on the Os(II) center located 2.2 eV below the Fermi edge and the LUMO molecular orbital is mainly based on the bipyridine ligands located 1.5 eV above the Fermi edge.

  15. Approximate inclusion of triple excitations in combined coupled cluster/molecular mechanics: Calculations of electronic excitation energies in solution for acrolein, water, formamide, and n-methylacetamide

    DEFF Research Database (Denmark)

    Sneskov, Kristian; Gras, Eduard Matito; Kongsted, Jacob

    2010-01-01

    as being applicable for averaging over many solvent configurations derived from, for example, molecular simulations. We test the proposed model using as a benchmark the two lowest-lying valence singlet excitations (n → π* and π → π*) of acrolein, formamide, and N-methylacetamide in aqueous solution as well...

  16. Molecular Electronic Terms and Molecular Orbital Configurations.

    Science.gov (United States)

    Mazo, R. M.

    1990-01-01

    Discussed are the molecular electronic terms which can arise from a given electronic configuration. Considered are simple cases, molecular states, direct products, closed shells, and open shells. Two examples are provided. (CW)

  17. Molecular models of zinc phthalocyanines: semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations

    International Nuclear Information System (INIS)

    Gantchev, Tsvetan G.; van Lier, Johan E.; Hunting, Darel J.

    2005-01-01

    To build 3D-molecular models of Zinc-phthalocyanines (ZnPc) and to study their diverse chemical and photosensitization properties, we performed quantum mechanical molecular orbital (MO) semi-empirical (AM1) computations of the ground, excited singlet and triplet states as well as free radical (ionic) species. RHF and UHF (open shell) geometry optimizations led to near-perfect symmetrical ZnPc. Predicted ionization potentials (IP), electron affinities (EA) and lowest electronic transitions of ZnPc are in good agreement with the published experimental and theoretical data. The computation-derived D 4h /D 2h -symmetry 3D-structures of ground and excited states and free radicals of ZnPc, together with the frontier orbital energies and Mulliken electron population analysis enabled us to build robust molecular models. These models were used to predict important chemical-reactivity entities such as global electronegativity (χ), hardness (η) and local softness based on Fukui-functions analysis. Examples of molecular mechanics (MM) applications of the 3D-molecular models are presented as approaches to evaluate solvation free energy (ΔG 0 ) solv and to estimate ground- and excited- state oxidation/reduction potentials as well as intermolecular interactions and stability of ground and excited state dimers (exciplexes) and radical ion-pairs

  18. An ab initio molecular

    Indian Academy of Sciences (India)

    mechanisms of two molecular crystals: An ab initio molecular dynamics ... for Computation in Molecular and Materials Science and Department of Chemistry, School of ..... NSAF Foundation of National Natural Science Foun- ... Matter 14 2717.

  19. Observation of the Strong Electronic Coupling in Near-Infrared-Absorbing Tetraferrocene aza-Dipyrromethene and aza-BODIPY with Direct Ferrocene-α- and Ferrocene-β-Pyrrole Bonds: Toward Molecular Machinery with Four-Bit Information Storage Capacity.

    Science.gov (United States)

    Zatsikha, Yuriy V; Holstrom, Cole D; Chanawanno, Kullapa; Osinski, Allen J; Ziegler, Christopher J; Nemykin, Victor N

    2017-01-17

    The 1,3,7,9-tetraferrocenylazadipyrromethene (3) and the corresponding 1,3,5,7-tetraferrocene aza-BODIPY (4) were prepared via three and four synthetic steps, respectively, starting from ferrocenecarbaldehyde using the chalcone-type synthetic methodology. The novel tetra-iron compounds have ferrocene groups directly attached to both the α- and the β-pyrrolic positions, and the shortest Fe-Fe distance determined by X-ray crystallography for 3 was found to be ∼6.98 Å. These new compounds were characterized by UV-vis, nuclear magnetic resonance, and high-resolution electrospray ionization mass spectrometry methods, while metal-metal couplings in these systems were probed by electro- and spectroelectrochemistry, chemical oxidations, and Mössbauer spectroscopy. Electrochemical data are suggestive of the well-separated stepwise oxidations of all four ferrocene groups in 3 and 4, while spectroelectrochemical and chemical oxidation experiments allowed for characterization of the mixed-valence forms in the target compounds. Intervalence charge-transfer band analyses indicate that the mixed-valence [3] + and [4] + complexes belong to the weakly coupled class II systems in the Robin-Day classification. This interpretation was further supported by Mössbauer spectroscopy in which two individual doublets for Fe(II) and Fe(III) centers were observed in room-temperature experiments for the mixed-valence [3] n+ and [4] n+ species (n = 1-3). The electronic structure, redox properties, and UV-vis spectra of new systems were correlated with Density Functional Theory (DFT) and time-dependent DFT calculations (TDDFT), which are suggestive of a ferrocene-centered highest occupied molecular orbital and chromophore-centered lowest unoccupied molecular orbital in 3 and 4 as well as predominant spin localization at the ferrocene fragment attached to the α-pyrrolic positions in [3] + and [4] + .

  20. Molecular series-tunneling junctions.

    Science.gov (United States)

    Liao, Kung-Ching; Hsu, Liang-Yan; Bowers, Carleen M; Rabitz, Herschel; Whitesides, George M

    2015-05-13

    Charge transport through junctions consisting of insulating molecular units is a quantum phenomenon that cannot be described adequately by classical circuit laws. This paper explores tunneling current densities in self-assembled monolayer (SAM)-based junctions with the structure Ag(TS)/O2C-R1-R2-H//Ga2O3/EGaIn, where Ag(TS) is template-stripped silver and EGaIn is the eutectic alloy of gallium and indium; R1 and R2 refer to two classes of insulating molecular units-(CH2)n and (C6H4)m-that are connected in series and have different tunneling decay constants in the Simmons equation. These junctions can be analyzed as a form of series-tunneling junctions based on the observation that permuting the order of R1 and R2 in the junction does not alter the overall rate of charge transport. By using the Ag/O2C interface, this system decouples the highest occupied molecular orbital (HOMO, which is localized on the carboxylate group) from strong interactions with the R1 and R2 units. The differences in rates of tunneling are thus determined by the electronic structure of the groups R1 and R2; these differences are not influenced by the order of R1 and R2 in the SAM. In an electrical potential model that rationalizes this observation, R1 and R2 contribute independently to the height of the barrier. This model explicitly assumes that contributions to rates of tunneling from the Ag(TS)/O2C and H//Ga2O3 interfaces are constant across the series examined. The current density of these series-tunneling junctions can be described by J(V) = J0(V) exp(-β1d1 - β2d2), where J(V) is the current density (A/cm(2)) at applied voltage V and βi and di are the parameters describing the attenuation of the tunneling current through a rectangular tunneling barrier, with width d and a height related to the attenuation factor β.

  1. Prediction of molecular crystal structures

    International Nuclear Information System (INIS)

    Beyer, Theresa

    2001-01-01

    The ab initio prediction of molecular crystal structures is a scientific challenge. Reliability of first-principle prediction calculations would show a fundamental understanding of crystallisation. Crystal structure prediction is also of considerable practical importance as different crystalline arrangements of the same molecule in the solid state (polymorphs)are likely to have different physical properties. A method of crystal structure prediction based on lattice energy minimisation has been developed in this work. The choice of the intermolecular potential and of the molecular model is crucial for the results of such studies and both of these criteria have been investigated. An empirical atom-atom repulsion-dispersion potential for carboxylic acids has been derived and applied in a crystal structure prediction study of formic, benzoic and the polymorphic system of tetrolic acid. As many experimental crystal structure determinations at different temperatures are available for the polymorphic system of paracetamol (acetaminophen), the influence of the variations of the molecular model on the crystal structure lattice energy minima, has also been studied. The general problem of prediction methods based on the assumption that the experimental thermodynamically stable polymorph corresponds to the global lattice energy minimum, is that more hypothetical low lattice energy structures are found within a few kJ mol -1 of the global minimum than are likely to be experimentally observed polymorphs. This is illustrated by the results for molecule I, 3-oxabicyclo(3.2.0)hepta-1,4-diene, studied for the first international blindtest for small organic crystal structures organised by the Cambridge Crystallographic Data Centre (CCDC) in May 1999. To reduce the number of predicted polymorphs, additional factors to thermodynamic criteria have to be considered. Therefore the elastic constants and vapour growth morphologies have been calculated for the lowest lattice energy

  2. Prediction of molecular crystal structures

    Energy Technology Data Exchange (ETDEWEB)

    Beyer, Theresa

    2001-07-01

    The ab initio prediction of molecular crystal structures is a scientific challenge. Reliability of first-principle prediction calculations would show a fundamental understanding of crystallisation. Crystal structure prediction is also of considerable practical importance as different crystalline arrangements of the same molecule in the solid state (polymorphs)are likely to have different physical properties. A method of crystal structure prediction based on lattice energy minimisation has been developed in this work. The choice of the intermolecular potential and of the molecular model is crucial for the results of such studies and both of these criteria have been investigated. An empirical atom-atom repulsion-dispersion potential for carboxylic acids has been derived and applied in a crystal structure prediction study of formic, benzoic and the polymorphic system of tetrolic acid. As many experimental crystal structure determinations at different temperatures are available for the polymorphic system of paracetamol (acetaminophen), the influence of the variations of the molecular model on the crystal structure lattice energy minima, has also been studied. The general problem of prediction methods based on the assumption that the experimental thermodynamically stable polymorph corresponds to the global lattice energy minimum, is that more hypothetical low lattice energy structures are found within a few kJ mol{sup -1} of the global minimum than are likely to be experimentally observed polymorphs. This is illustrated by the results for molecule I, 3-oxabicyclo(3.2.0)hepta-1,4-diene, studied for the first international blindtest for small organic crystal structures organised by the Cambridge Crystallographic Data Centre (CCDC) in May 1999. To reduce the number of predicted polymorphs, additional factors to thermodynamic criteria have to be considered. Therefore the elastic constants and vapour growth morphologies have been calculated for the lowest lattice energy

  3. Rovibrational optical pumping of a molecular beam

    Science.gov (United States)

    Cournol, A.; Pillet, P.; Lignier, H.; Comparat, D.

    2018-03-01

    The preparation of molecules in well-defined internal states is essential for various studies in fundamental physics and physical chemistry. It is thus of particular interest to find methods that increase the brightness of molecular beams. Here, we report on rotational and vibrational pumpings of a supersonic beam of barium monofluoride molecules. With respect to previous works, the time scale of optical vibrational pumping has been greatly reduced by enhancing the spectral power density in the vicinity of the appropriate molecular transitions. We demonstrate a complete transfer of the rovibrational populations lying in v″=1 -3 into the vibrational ground-state v″=0 . Rotational pumping, which requires efficient vibrational pumping, has been also demonstrated. According to a Maxwell-Boltzmann description, the rotational temperature of our sample has been reduced by a factor of ˜8 . In this fashion, the population of the lowest rotational levels increased by more than one order of magnitude.

  4. An Analysis of Overstory Tree Canopy Cover in Sites Occupied by Native and Introduced Cottontails in the Northeastern United States with Recommendations for Habitat Management for New England Cottontail.

    Directory of Open Access Journals (Sweden)

    Bill Buffum

    Full Text Available The New England cottontail (Sylvilagus transitionalis is a high conservation priority in the Northeastern United States and has been listed as a candidate species under the Endangered Species Act. Loss of early successional habitat is the most common explanation for the decline of the species, which is considered to require habitat with dense low vegetation and limited overstory tree canopy. Federal and state wildlife agencies actively encourage landowners to create this habitat type by clearcutting blocks of forest. However, there are recent indications that the species also occupies sites with moderate overstory tree canopy cover. This is important because many landowners have negative views about clearcutting and are more willing to adopt silvicultural approaches that retain some overstory trees. Furthermore, it is possible that clearcuts with no overstory canopy cover may attract the eastern cottontail (S. floridanus, an introduced species with an expanding range. The objective of our study was to provide guidance for future efforts to create habitat that would be more favorable for New England cottontail than eastern cottontail in areas where the two species are sympatric. We analyzed canopy cover at 336 cottontail locations in five states using maximum entropy modelling and other statistical methods. We found that New England cottontail occupied sites with a mean overstory tree canopy cover of 58% (SE±1.36, and was less likely than eastern cottontail to occupy sites with lower overstory canopy cover and more likely to occupy sites with higher overstory canopy cover. Our findings suggest that silvicultural approaches that retain some overstory canopy cover may be appropriate for creating habitat for New England cottontail. We believe that our results will help inform critical management decisions for the conservation of New England cottontail, and that our methodology can be applied to analyses of habitat use of other critical wildlife

  5. Grohnde. Documentation of the police operation during the demonstration against the NPP Grohnde on 19.03.1977 and the evacuation of the occupied cooling tower site on 23.08.1977

    International Nuclear Information System (INIS)

    Stricker, Michael

    2014-01-01

    The documentation of the police operation during the demonstration against the NPP Grohnde on 16.03.1977 and the evacuation of the occupied cooling tower site on 23.08.1977 covers the following issues: involved action forces: police Niedersachsen, police Nordrhein-Westfalen, police Schleswig-Holstein, police Bremen and the Bundesgrenzschutz; concept of the police operation, provisions (lodging and board) for the police, operating resources, details of the operation sequence; post-processing of the operation; the Grohnde trials.

  6. Molecular HIV screening.

    Science.gov (United States)

    Bourlet, Thomas; Memmi, Meriam; Saoudin, Henia; Pozzetto, Bruno

    2013-09-01

    Nuclear acid testing is more and more used for the diagnosis of infectious diseases. This paper focuses on the use of molecular tools for HIV screening. The term 'screening' will be used under the meaning of first-line HIV molecular techniques performed on a routine basis, which excludes HIV molecular tests designed to confirm or infirm a newly discovered HIV-seropositive patient or other molecular tests performed for the follow-up of HIV-infected patients. The following items are developed successively: i) presentation of the variety of molecular tools used for molecular HIV screening, ii) use of HIV molecular tools for the screening of blood products, iii) use of HIV molecular tools for the screening of organs and tissue from human origin, iv) use of HIV molecular tools in medically assisted procreation and v) use of HIV molecular tools in neonates from HIV-infected mothers.

  7. Foehn at the lowest place on earth

    Science.gov (United States)

    Mayr, Georg; Metzger, Jutta; Mayr, Raphael

    2017-04-01

    Foehn occurs at the Dead Sea. Measurements from weather stations at the valley floor and on the slope show that the prime season for foehn is summer and the prime time late afternoon and evening (using the objective classification algorithm of Plavcan et al (2014)[1]). During summer synoptic scale forcing with cross-barrier winds is rare and thus the gravity-wave-driven concept cannot be used to explain the occurrence of foehn. The density-driven foehn concept [2], on the other hand, with denser air at crest level upstream than in the valley can explain the occurrence of foehn. It also explains the differences in foehn frequency between the slope and valley bottom station. References: [1] Plavcan, D., Mayr, G. J., & Zeileis, A. (2014). Automatic and probabilistic foehn diagnosis with a statistical mixture model. Journal of Applied Meteorology and Climatology, 53(3), 652-659. [2] Mayr, G. J., & Armi, L. (2010). The influence of downstream diurnal heating on the descent of flow across the Sierras. Journal of Applied Meteorology and Climatology, 49(9), 1906-1912.

  8. Quantum chemical studies on molecular structural conformations and hydrated forms of salicylamide and O-hydroxybenzoyl cyanide

    Science.gov (United States)

    Anandan, K.; Kolandaivel, P.; Kumaresan, R.

    Ab initio and density functional theory (DFT) methods have been employed to study the molecular structural conformations and hydrated forms of both salicylamide (SAM) and O-hydroxybenzoyl cyanide (OHBC). Molecular geometries and energetics have been obtained in the gaseous phase by employing the Møller-Plesset type 2 MP2/6-311G(2d,2p) and B3LYP/6-311G(2d,2p) levels of theory. The presence of an electron-releasing group (SAM) leads to an increase in the energy of the molecular system, while the presence of an electron-withdrawing group (OHBC) drastically decreases the energy. Chemical reactivity parameters (η and μ) have been calculated using the energy values of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) obtained at the Hartree-Fock (HF)/6-311G(2d,2p) level of theory for all the conformers and the principle of maximum hardness (MHP) has been tested. The condensed Fukui functions have been calculated using the atomic charges obtained through the natural bond orbital (NBO) analysis scheme for all the optimized structures at the B3LYP/6-311G(2d,2p) level of theory, and the most reactive sites of the molecules have been identified. Nuclear magnetic resonance (NMR) studies have been carried out at the B3LYP/6-311G(2d,2p) level of theory for all the conformers in the gaseous phase on the basis of the method of Cheeseman and coworkers. The calculated chemical shift values have been used to discuss the delocalization activity of the electron clouds. The dimeric structures of the most stable conformers of both SAM and OHBC in the gaseous phase have been optimized at the B3LYP/6-311G(2d,2p) level of theory, and the interaction energies have been calculated. The most stable conformers of both compounds bear an intramolecular hydrogen bond, which gives rise to the formation of a pseudo-aromatic ring. These conformers have been allowed to interact with the water molecule. Special emphasis has been given to analysis of the

  9. Generalized molecular orbital theory: a limited multiconfiguration self-consistent-field-theory

    International Nuclear Information System (INIS)

    Hall, M.B.

    1981-01-01

    The generalized molecular orbital (GMO) approach is a limited type of multiconfiguration self-consistent-field (MCSCF) calculation which divides the orbitals of a closed shell molecule into four shells: doubly occupied, strongly occupied, weakly occupied, and unoccupied. The orbitals within each shell have the same occupation number and are associated with the same Fock operator. Thus, the orbital optimization is ideally suited to solution via a coupling operator. The determination of the orbitals is followed by a configuration interaction (CI) calculation within the strongly and weakly occupied shells. Results for BH 3 show a striking similarity between the GMO's and the natural orbitals (NO's) from an all singles and doubles CI calculation. Although the GMO approach would not be accurate for an entire potential surface, results for spectroscopic constants of N 2 show that it is suitable near the equilibrium geometry. This paper describes the use of the GMO technique to determine the primary orbital space, but a potentially important application may be in the determination of a secondary orbital space following a more accurate MCSCF determination of the primary space

  10. Understanding molecular structure from molecular mechanics.

    Science.gov (United States)

    Allinger, Norman L

    2011-04-01

    Molecular mechanics gives us a well known model of molecular structure. It is less widely recognized that valence bond theory gives us structures which offer a direct interpretation of molecular mechanics formulations and parameters. The electronic effects well-known in physical organic chemistry can be directly interpreted in terms of valence bond structures, and hence quantitatively calculated and understood. The basic theory is outlined in this paper, and examples of the effects, and their interpretation in illustrative examples is presented.

  11. Molecular basis of Bcl-X(L-p53 interaction: insights from molecular dynamics simulations.

    Directory of Open Access Journals (Sweden)

    Nagakumar Bharatham

    Full Text Available Bcl-X(L, an antiapoptotic Bcl-2 family protein, plays a central role in the regulation of the apoptotic pathway. Heterodimerization of the antiapoptotic Bcl-2 family proteins with the proapoptotic family members such as Bad, Bak, Bim and Bid is a crucial step in the apoptotic regulation. In addition to these conventional binding partners, recent evidences reveal that the Bcl-2 family proteins also interact with noncanonical binding partners such as p53. Our previous NMR studies showed that Bcl-X(L: BH3 peptide and Bcl-X(L: SN15 peptide (a peptide derived from residues S15-N29 of p53 complex structures share similar modes of bindings. To further elucidate the molecular basis of the interactions, here we have employed molecular dynamics simulations coupled with MM/PBSA approach. Bcl-X(L and other Bcl-2 family proteins have 4 hydrophobic pockets (p1-p4, which are occupied by four systematically spaced hydrophobic residues (h1-h4 of the proapoptotic Bad and Bak BH3 peptides. We observed that three conserved hydrophobic residues (F19, W23 and L26 of p53 (SN15 peptide anchor into three hydrophobic pockets (p2-p4 of Bcl-X(L in a similar manner as BH3 peptide. Our results provide insights into the novel molecular recognition by Bcl-X(L with p53.

  12. Molecular orbital study of the chemisorption of carbon monoxide on a tungsten (100) surface

    International Nuclear Information System (INIS)

    Lee, T.H.; Rabalais, J.W.

    1978-01-01

    The adsorption energies of carbon monoxide chemisorbed at various sites on a tungsten (100) surface have been calculated by extended Hueckel molecular orbital theory (EHMO). The concept of a 'surface molecule' in which CO is bonded to an array of tungsten atoms Wsub(n) has been employed. Dissociative adsorption in which C occupies a four-fold, five-coordination site and O occupies either a four- or two-fold site has been found to be the most stable form for CO on a W surface. Stable one-fold and two-fold sites of molecularly adsorbed CO have also been found in which the CO group is normal to the surface plane and the C atom is nearest the surface. Adsorption energies and molecular orbitals for the stable molecularly and dissociatively adsorbed CO sites are compared with the experimental data on various types of adsorbed CO, i.e. virgin-, α-, and β-CO. Models are suggested for each of these adsorption types. The strongest bonding interactions occur between the CO 5sigma orbital and the totally symmetric 5d and 6s orbitals of the Wsub(n) cluster. Possible mechanisms for conversion of molecularly adsorbed CO to dissociatively adsorbed CO are proposed and the corresponding activation energies are estimated. (Auth.)

  13. Crystal and molecular structure of new fullerides (Ph4P)2C60Hal (Hal = Br, I) and (Ph4As)2C60Cl

    International Nuclear Information System (INIS)

    Gritsenko, V.V.; D'yachenko, O.A.; Shilov, G.V.; Spitsyn, N.G.; Yagubskij, E h.B.

    1997-01-01

    New stable on air fullerides (Ph 4 P) 2 C 60 Hal (Hal = Br, I) and (Ph 4 As) 2 C 60 Cl were synthesized and their crystal structure were determined. On the basis of their relative crystallochemical analysis fullerides obtained were shown to be isostructural. They are described by general formula (Ph 4 X) 2 C 60 Hal (X = H, As; Hal = Cl, Br, I) and crystallized in triclinic system. Anions C 60 - and Hal - occupy the centre-symmetrical positions, cations (PH 4 P) + and (Ph 4 As) + occupy the general positions. The main parameters of molecular structure are presented

  14. Molecular sensors and molecular logic gates

    International Nuclear Information System (INIS)

    Georgiev, N.; Bojinov, V.

    2013-01-01

    Full text: The rapid grow of nanotechnology field extended the concept of a macroscopic device to the molecular level. Because of this reason the design and synthesis of (supra)-molecular species capable of mimicking the functions of macroscopic devices are currently of great interest. Molecular devices operate via electronic and/or nuclear rearrangements and, like macroscopic devices, need energy to operate and communicate between their elements. The energy needed to make a device work can be supplied as chemical energy, electrical energy, or light. Luminescence is one of the most useful techniques to monitor the operation of molecular-level devices. This fact determinates the synthesis of novel fluorescence compounds as a considerable and inseparable part of nanoscience development. Further miniaturization of semiconductors in electronic field reaches their limit. Therefore the design and construction of molecular systems capable of performing complex logic functions is of great scientific interest now. In semiconductor devices the logic gates work using binary logic, where the signals are encoded as 0 and 1 (low and high current). This process is executable on molecular level by several ways, but the most common are based on the optical properties of the molecule switches encoding the low and high concentrations of the input guest molecules and the output fluorescent intensities with binary 0 and 1 respectively. The first proposal to execute logic operations at the molecular level was made in 1988, but the field developed only five years later when the analogy between molecular switches and logic gates was experimentally demonstrated by de Silva. There are seven basic logic gates: AND, OR, XOR, NOT, NAND, NOR and XNOR and all of them were achieved by molecules, the fluorescence switching as well. key words: fluorescence, molecular sensors, molecular logic gates

  15. Molecular design of photovoltaic materials for polymer solar cells: toward suitable electronic energy levels and broad absorption.

    Science.gov (United States)

    Li, Yongfang

    2012-05-15

    Bulk heterojunction (BHJ) polymer solar cells (PSCs) sandwich a blend layer of conjugated polymer donor and fullerene derivative acceptor between a transparent ITO positive electrode and a low work function metal negative electrode. In comparison with traditional inorganic semiconductor solar cells, PSCs offer a simpler device structure, easier fabrication, lower cost, and lighter weight, and these structures can be fabricated into flexible devices. But currently the power conversion efficiency (PCE) of the PSCs is not sufficient for future commercialization. The polymer donors and fullerene derivative acceptors are the key photovoltaic materials that will need to be optimized for high-performance PSCs. In this Account, I discuss the basic requirements and scientific issues in the molecular design of high efficiency photovoltaic molecules. I also summarize recent progress in electronic energy level engineering and absorption spectral broadening of the donor and acceptor photovoltaic materials by my research group and others. For high-efficiency conjugated polymer donors, key requirements are a narrower energy bandgap (E(g)) and broad absorption, relatively lower-lying HOMO (the highest occupied molecular orbital) level, and higher hole mobility. There are three strategies to meet these requirements: D-A copolymerization for narrower E(g) and lower-lying HOMO, substitution with electron-withdrawing groups for lower-lying HOMO, and two-dimensional conjugation for broad absorption and higher hole mobility. Moreover, better main chain planarity and less side chain steric hindrance could strengthen π-π stacking and increase hole mobility. Furthermore, the molecular weight of the polymers also influences their photovoltaic performance. To produce high efficiency photovoltaic polymers, researchers should attempt to increase molecular weight while maintaining solubility. High-efficiency D-A copolymers have been obtained by using benzodithiophene (BDT), dithienosilole

  16. Basic molecular spectroscopy

    CERN Document Server

    Gorry, PA

    1985-01-01

    BASIC Molecular Spectroscopy discusses the utilization of the Beginner's All-purpose Symbolic Instruction Code (BASIC) programming language in molecular spectroscopy. The book is comprised of five chapters that provide an introduction to molecular spectroscopy through programs written in BASIC. The coverage of the text includes rotational spectra, vibrational spectra, and Raman and electronic spectra. The book will be of great use to students who are currently taking a course in molecular spectroscopy.

  17. Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulations.

    Science.gov (United States)

    Cozmuta, Ioana; Blanco, Mario; Goddard, William A

    2007-03-29

    It is important for many industrial processes to design new materials with improved selective permeability properties. Besides diffusion, the molecule's solubility contributes largely to the overall permeation process. This study presents a method to calculate solubility coefficients of gases such as O2, H2O (vapor), N2, and CO2 in polymeric matrices from simulation methods (Molecular Dynamics and Monte Carlo) using first principle predictions. The generation and equilibration (annealing) of five polymer models (polypropylene, polyvinyl alcohol, polyvinyl dichloride, polyvinyl chloride-trifluoroethylene, and polyethylene terephtalate) are extensively described. For each polymer, the average density and Hansen solubilities over a set of ten samples compare well with experimental data. For polyethylene terephtalate, the average properties between a small (n = 10) and a large (n = 100) set are compared. Boltzmann averages and probability density distributions of binding and strain energies indicate that the smaller set is biased in sampling configurations with higher energies. However, the sample with the lowest cohesive energy density from the smaller set is representative of the average of the larger set. Density-wise, low molecular weight polymers tend to have on average lower densities. Infinite molecular weight samples do however provide a very good representation of the experimental density. Solubility constants calculated with two ensembles (grand canonical and Henry's constant) are equivalent within 20%. For each polymer sample, the solubility constant is then calculated using the faster (10x) Henry's constant ensemble (HCE) from 150 ps of NPT dynamics of the polymer matrix. The influence of various factors (bad contact fraction, number of iterations) on the accuracy of Henry's constant is discussed. To validate the calculations against experimental results, the solubilities of nitrogen and carbon dioxide in polypropylene are examined over a range of

  18. Digitotalar dysmorphism: Molecular elucidation

    African Journals Online (AJOL)

    obtained for molecular studies. Since the distal arthrogryposes (DAs) are genetically heterogeneous, an unbiased approach to mutation ... Diseases and Molecular Medicine, Department of Pathology, Faculty of Health Sciences, University of Cape Town, South Africa, with an interest in molecular genetics of connective ...

  19. Artificial molecular motors

    NARCIS (Netherlands)

    Kassem, Salma; van Leeuwen, Thomas; Lubbe, Anouk S.; Wilson, Miriam R.; Feringa, Ben L.; Leigh, David A.

    2017-01-01

    Motor proteins are nature's solution for directing movement at the molecular level. The field of artificial molecular motors takes inspiration from these tiny but powerful machines. Although directional motion on the nanoscale performed by synthetic molecular machines is a relatively new

  20. The sensitivity of the electron transport within bulk zinc-blende gallium nitride to variations in the crystal temperature, the doping concentration, and the non-parabolicity coefficient associated with the lowest energy conduction band valley

    Energy Technology Data Exchange (ETDEWEB)

    Siddiqua, Poppy; O' Leary, Stephen K., E-mail: stephen.oleary@ubc.ca [School of Engineering, The University of British Columbia, 3333 University Way, Kelowna, British Columbia V1V 1V7 (Canada)

    2016-09-07

    Within the framework of a semi-classical three-valley Monte Carlo simulation approach, we analyze the steady-state and transient electron transport that occurs within bulk zinc-blende gallium nitride. In particular, we examine how the steady-state and transient electron transport that occurs within this material changes in response to variations in the crystal temperature, the doping concentration, and the non-parabolicity coefficient associated with the lowest energy conduction band valley. These results are then contrasted with those corresponding to a number of other compound semiconductors of interest.

  1. Adolescent Scoliosis 1A001: Radiographic Results of Selecting the Touched Vertebra as the Lowest Instrumented Vertebra in Lenke Type 1 (Main Thoracic) & Type 2 (Double Thoracic) Curves at a Minimum 5-year Follow-up

    OpenAIRE

    Lenke, Lawrence; Newton, Peter; Lehman, Ronald; Kelly, Michael; Clements, David; Errico, Thomas; Betz, Randall; Samdani, Amer; Blanke, Kathy; Oggiano, Leonardo; Sessa, Sergio; Rosa, Guido La; Guler, Umit Ozgur; Ozalay, Metin; Eyvazov, Kamil

    2017-01-01

    Introduction: A prior study showed the touched vertebra (TV), defined as the most cephalad thoracolumbar/lumbar vertebra “touched” by the center sacral vertical line (CSVL), as a potential landmark vertebra & recommended lowest instrumented vertebra (LIV) as well. We evaluated a large cohort of Lenke type 1 & 2 cases to determine if selecting the TV as the LIV will produce optimal positioning at a min. 5 yrs postoperative. Our hypothesis was that it would and that fusing short of the TV would...

  2. Molecular computing origins and promises

    CERN Document Server

    Rambidi, Nicholas G

    2014-01-01

    Molecular Computing explores whether molecular primitives can prove to be real alternatives to contemporary semiconductor means. The text discusses molecular primitives and circuitry for information processing devices.

  3. Molecular similarity measures.

    Science.gov (United States)

    Maggiora, Gerald M; Shanmugasundaram, Veerabahu

    2011-01-01

    Molecular similarity is a pervasive concept in chemistry. It is essential to many aspects of chemical reasoning and analysis and is perhaps the fundamental assumption underlying medicinal chemistry. Dissimilarity, the complement of similarity, also plays a major role in a growing number of applications of molecular diversity in combinatorial chemistry, high-throughput screening, and related fields. How molecular information is represented, called the representation problem, is important to the type of molecular similarity analysis (MSA) that can be carried out in any given situation. In this work, four types of mathematical structure are used to represent molecular information: sets, graphs, vectors, and functions. Molecular similarity is a pairwise relationship that induces structure into sets of molecules, giving rise to the concept of chemical space. Although all three concepts - molecular similarity, molecular representation, and chemical space - are treated in this chapter, the emphasis is on molecular similarity measures. Similarity measures, also called similarity coefficients or indices, are functions that map pairs of compatible molecular representations that are of the same mathematical form into real numbers usually, but not always, lying on the unit interval. This chapter presents a somewhat pedagogical discussion of many types of molecular similarity measures, their strengths and limitations, and their relationship to one another. An expanded account of the material on chemical spaces presented in the first edition of this book is also provided. It includes a discussion of the topography of activity landscapes and the role that activity cliffs in these landscapes play in structure-activity studies.

  4. Habitat heterogeneity in the assemblages and shell use by the most abundant hermit crabs (Anomura: Diogenidae and Paguridae: does the occupied shell species differ according to gender and species?

    Directory of Open Access Journals (Sweden)

    Gilson Stanski

    Full Text Available Abstract The goal of this study was to identify patterns of shell occupation by different species of hermit crabs from the southern Brazilian coast. In total, 644 individuals were collected, represented by six hermit species. Isocheles sawayai Forest & Saint Laurent, 1968 showed the highest abundance, with 575 individuals, followed by Loxopagurus loxochelis (Moreira, 1901 (n = 56. The other species were Petrochirus diogenes (Linnaeus, 1758, Dardanus insignis (Saussure, 1858, Pagurus exilis (Benedict, 1892 and Pagurus leptonyx Forest & Saint Laurent, 1968. Loxopagurus loxochelis was found associated with shells of 12 gastropod species, with 75% of males occupying shells of Olivancilaria urceus (Roding, 1798 and 78% of females inhabiting shells of Semicassis granulata (Born, 1778. Shells of Semicassis granulata were the lightest of all gastropod shells, demonstrating differential resource utilization. Additionally, I. sawayai occupied shells of 10 species, highlighting Stramonita haemastoma (Linnaeus, 1767 with the highest occupation percentage in all demographic classes, confirming a pattern of occupation with a strong relationship to the availability of the resource. The comparison of our results with those of other studies corroborated the influence of region and gastropod diversity on gastropod shell occupation.

  5. Theory and practice of uncommon molecular electronic configurations.

    Science.gov (United States)

    Gryn'ova, Ganna; Coote, Michelle L; Corminboeuf, Clemence

    2015-01-01

    The electronic configuration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule's set of orbitals. Organic molecules that have open-shell ground states and interesting physicochemical properties, particularly those influencing their spin alignment, are of immense interest within the up-and-coming field of molecular electronics. In this advanced review, we scrutinize various qualitative rules of orbital occupation and spin alignment, viz., the aufbau principle, Hund's multiplicity rule, and dynamic spin polarization concept, through the prism of quantum mechanics. While such rules hold in selected simple cases, in general the spin state of a system depends on a combination of electronic factors that include Coulomb and Pauli repulsion, nuclear attraction, kinetic energy, orbital relaxation, and static correlation. A number of fascinating chemical systems with spin states that fluctuate between triplet and open-shell singlet, and are responsive to irradiation, pH, and other external stimuli, are highlighted. In addition, we outline a range of organic molecules with intriguing non-aufbau orbital configurations. In such quasi-closed-shell systems, the singly occupied molecular orbital (SOMO) is energetically lower than one or more doubly occupied orbitals. As a result, the SOMO is not affected by electron attachment to or removal from the molecule, and the products of such redox processes are polyradicals. These peculiar species possess attractive conductive and magnetic properties, and a number of them that have already been developed into molecular electronics applications are highlighted in this review. WIREs Comput Mol Sci 2015, 5:440-459. doi: 10.1002/wcms.1233 For further resources related to this article, please visit the WIREs website.

  6. Excited state redox properties of phthalocyanines: influence of the axial ligand on the rates of relaxation and electron-transfer quenching of the lowest /sup 3/. pi pi. /sup */ excited state

    Energy Technology Data Exchange (ETDEWEB)

    Ferraudi, G J; Prasad, D R

    1874-01-01

    Laser flash excitations at 640 nm have been used to generate the transient spectra of the lowest-lying /sup 3/..pi pi../sup */ state of phthalocyaninatoruthenium(II) complexes. The properties of this excited state such as the properties of the maxima, lambda/sub max/ = 500 +/- 30 nm, and lifetimes, t/sub 1/2/ = 70-4500 ns, exhibit a large dependence on the electron-accepting and electron-withdrawing tendencies of the axial ligands. A similar influence was observed upon the rate of electron-transfer quenching of the /sup 3/..pi pi../sup */ state. Values between 10/sup 6/ and 10/sup 7/ dm/sup 3/ mol/sup -1/ s/sup -1/ for the self-exchange rate constant have been obtained, according to Marcus-Hush theoretical treatments, for (Ru(pc.)LL')/sup +//(/sup 3/..pi pi../sup */)(Ru(pc)LL') (L and L' = neutral axial ligands; pc = phthalocyaninate (2-)) and isoelectronic cobalt(III) and rhodium(III) couples. The redox properties of the ground and excited states are correlated with axial ligand-induced perturbations of the electronic structure.

  7. Micro structure processing on plastics by accelerated hydrogen molecular ions

    Science.gov (United States)

    Hayashi, H.; Hayakawa, S.; Nishikawa, H.

    2017-08-01

    A proton has 1836 times the mass of an electron and is the lightest nucleus to be used for accelerator in material modification. We can setup accelerator with the lowest acceleration voltage. It is preferable characteristics of Proton Beam Writer (PBW) for industrial applications. On the contrary ;proton; has the lowest charge among all nuclei and the potential impact to material is lowest. The object of this research is to improve productivity of the PBW for industry application focusing on hydrogen molecular ions. These ions are generated in the same ion source by ionizing hydrogen molecule. There is no specific ion source requested and it is suitable for industrial use. We demonstrated three dimensional (3D) multilevel micro structures on polyester base FPC (Flexible Printed Circuits) using proton, H2+ and H3+. The reactivity of hydrogen molecular ions is much higher than that of proton and coincident with the level of expectation. We can apply this result to make micro devices of 3D multilevel structures on FPC.

  8. Neurons of the dentate molecular layer in the rabbit hippocampus.

    Directory of Open Access Journals (Sweden)

    Francisco J Sancho-Bielsa

    Full Text Available The molecular layer of the dentate gyrus appears as the main entrance gate for information into the hippocampus, i.e., where the perforant path axons from the entorhinal cortex synapse onto the spines and dendrites of granule cells. A few dispersed neuronal somata appear intermingled in between and probably control the flow of information in this area. In rabbits, the number of neurons in the molecular layer increases in the first week of postnatal life and then stabilizes to appear permanent and heterogeneous over the individuals' life span, including old animals. By means of Golgi impregnations, NADPH histochemistry, immunocytochemical stainings and intracellular labelings (lucifer yellow and biocytin injections, eight neuronal morphological types have been detected in the molecular layer of developing adult and old rabbits. Six of them appear as interneurons displaying smooth dendrites and GABA immunoreactivity: those here called as globoid, vertical, small horizontal, large horizontal, inverted pyramidal and polymorphic. Additionally there are two GABA negative types: the sarmentous and ectopic granular neurons. The distribution of the somata and dendritic trees of these neurons shows preferences for a definite sublayer of the molecular layer: small horizontal, sarmentous and inverted pyramidal neurons are preferably found in the outer third of the molecular layer; vertical, globoid and polymorph neurons locate the intermediate third, while large horizontal and ectopic granular neurons occupy the inner third or the juxtagranular molecular layer. Our results reveal substantial differences in the morphology and electrophysiological behaviour between each neuronal archetype in the dentate molecular layer, allowing us to propose a new classification for this neural population.

  9. Intra-molecular selectivity of muonium towards chlorinated aromatic compounds

    International Nuclear Information System (INIS)

    Venkateswaran, K.; Stadlbauer, J.M.; Laing, M.E.; Klugkist, J.; Chong, D.P.; Porter, G.B.; Walker, D.C.

    1994-01-01

    Muon resonance studies show that muonium atoms (Mu) in ethanol add selectively to certain C-sites of aromatic compounds containing -Cl and -OH substituents. The sites chosen seem to be those carrying the lowest electron density. This helps to characterize Mu as a nucleophile in addition reactions and, in this respect, Mu differs from ordinary H-atoms. The study shows no apparent inter-molecular selectivity between a pair of aromatic solutes in an equimolar mixture, but strong intra-molecular selectivity in an ether composed of those two aromatic rings. This difference between intra- and inter-molecular selectivity is interpreted as kinetic in origin - arising from the 'caging effect' of the solvent and peculiar to reactions close to the diffusion-controlled limit. (orig.)

  10. COXIELLA BURNETII PATHOGENICITY MOLECULAR BASIS

    Directory of Open Access Journals (Sweden)

    Yu. A. Panferova

    2016-01-01

    Full Text Available Coxiella burnetii is an obligate intracellular gram-negative bacterial pathogen, an ethiological agent of Q-fever, a zoonotic disease, elapsing as an acute (mostly atypical pneumonia or a chronic (mostly endocarditis form. The host range is represented by wide range of mammal, avian and arthropod species, but the main source of human infection are farm animals. The main route of infection is aerosolic. In case of contact with organism pathogen binds with phagocytal monocytic-macrophagal cell line. C. burnetii promotes maturation of specific phagolysosome-like compartment in host cell, called coxiella-containing vacuole, within this vacuole pathogen becames metabolically activated and actively replicates. Coxiella persists as metabolically inactive spore-like form in environment. Internalisation of C. burnetii occurs using actin-mediated phagocytosis and zipper mechanism. After internalization of bacteria maturation of phagolysosome-like compartment and large coxiella-containing vacuole formation occure, and vacuole can occupy nearly the whole cytoplasm of the host cell. Survivance of infected cells is important for chronic infection with C. burnetii. C. burnetii elongate the viability of host cell by two ways: it actively inhibits apoptotic signal cascades and induce pro-survival factors. Exceptthat C. burnetii involves autophagic pathway during coxiella-containing vacuole formation, and induction of autophagy promotes pathogen replication. During infection C. burnetii translocates effector substrates from bacterial cytosole to euca ryotic host cell cytosole using type IV secretion system, where effectors modulate host cell proteins. Overall approximately 130 secreted effectors of type IV transport system, but function of most of them remains unknown to date. Specific sec reted proteins for variety of strains and isolates were identified, confirmed that certain pathotypes of C. burnetii can exist. Identification and

  11. Insights into structural features of HDAC1 and its selectivity inhibition elucidated by Molecular dynamic simulation and Molecular Docking.

    Science.gov (United States)

    Sixto-López, Yudibeth; Bello, Martiniano; Correa-Basurto, José

    2018-03-06

    Histone deacetylases (HDACs) are a family of proteins whose main function is the removal of acetyl groups from lysine residues located on histone and non-histone substrates, which regulates gene transcription and other activities in cells. HDAC1 dysfunction has been implicated in cancer development and progression; thus, its inhibition has emerged as a new therapeutic strategy. Two additional metal binding sites (Site 1 and Site 2) in HDACs have been described that are primarily occupied by potassium ions, suggesting a possible structural role that affects HDAC activity. In this work, we explored the structural role of potassium ions in Site 1 and Site 2 and how they affect the interactions of compounds with high affinities for HDAC1 (AC1OCG0B, Chlamydocin, Dacinostat and Quisinostat) and SAHA (a pan-inhibitor) using molecular docking and molecular dynamics (MD) simulations in concert with a Molecular-Mechanics-Generalized-Born-Surface-Area (MMGBSA) approach. Four models were generated: one with a potassium ion (K + ) in both sites (HDAC1 k ), a second with K + only at site 1 (HDAC1 ks1 ), a third with K + only at site 2 (HDAC1 ks2 ) and a fourth with no K + (HDAC1 wk ). We found that the presence or absence of K + not only impacted the structural flexibility of HDAC1, but also its molecular recognition, consistent with experimental findings. These results could therefore be useful for further structure-based drug design studies addressing new HDAC1 inhibitors.

  12. SUPERGIANT SHELLS AND MOLECULAR CLOUD FORMATION IN THE LARGE MAGELLANIC CLOUD

    Energy Technology Data Exchange (ETDEWEB)

    Dawson, J. R.; Dickey, John M. [School of Mathematics and Physics, University of Tasmania, Sandy Bay Campus, Churchill Avenue, Sandy Bay, TAS 7005 (Australia); McClure-Griffiths, N. M. [Australia Telescope National Facility, CSIRO Astronomy and Space Science, Marsfield NSW 2122 (Australia); Wong, T. [Astronomy Department, University of Illinois, Urbana, IL 61801 (United States); Hughes, A. [Max-Planck-Institut fuer Astronomie, Koenigstuhl 17, D-69117, Heidelberg (Germany); Fukui, Y. [Department of Physics and Astrophysics, Nagoya University, Chikusa-ku, Nagoya (Japan); Kawamura, A., E-mail: joanne.dawson@utas.edu.au [National Astronomical Observatory of Japan, Tokyo 181-8588 (Japan)

    2013-01-20

    We investigate the influence of large-scale stellar feedback on the formation of molecular clouds in the Large Magellanic Cloud (LMC). Examining the relationship between H I and {sup 12}CO(J = 1-0) in supergiant shells (SGSs), we find that the molecular fraction in the total volume occupied by SGSs is not enhanced with respect to the rest of the LMC disk. However, the majority of objects ({approx}70% by mass) are more molecular than their local surroundings, implying that the presence of a supergiant shell does on average have a positive effect on the molecular gas fraction. Averaged over the full SGS sample, our results suggest that {approx}12%-25% of the molecular mass in supergiant shell systems was formed as a direct result of the stellar feedback that created the shells. This corresponds to {approx}4%-11% of the total molecular mass of the galaxy. These figures are an approximate lower limit to the total contribution of stellar feedback to molecular cloud formation in the LMC, and constitute one of the first quantitative measurements of feedback-triggered molecular cloud formation in a galactic system.

  13. Molecular photoionization dynamics

    International Nuclear Information System (INIS)

    Dehmer, J.L.

    1982-01-01

    This program seeks to develop both physical insight and quantitative characterization of molecular photoionization processes. Progress is briefly described, and some publications resulting from the research are listed

  14. Polymer friction Molecular Dynamics

    DEFF Research Database (Denmark)

    Sivebæk, Ion Marius; Samoilov, Vladimir N.; Persson, Bo N. J.

    We present molecular dynamics friction calculations for confined hydrocarbon solids with molecular lengths from 20 to 1400 carbon atoms. Two cases are considered: a) polymer sliding against a hard substrate, and b) polymer sliding on polymer. In the first setup the shear stresses are relatively...... independent of molecular length. For polymer sliding on polymer the friction is significantly larger, and dependent on the molecular chain length. In both cases, the shear stresses are proportional to the squeezing pressure and finite at zero load, indicating an adhesional contribution to the friction force....

  15. Occupying, mediating and resignifying the city's image

    Directory of Open Access Journals (Sweden)

    Didiana Prata

    2017-12-01

    Full Text Available The opening of the bike path on Avenida Paulista and the closing of vehicle lanes on Sundays for exclusive pedestrian use transformed the city’s iconic avenue into another space reframed for its temporary use. From this example of collective event, we will relate the experience of pedestrians or cyclists with the production of urban landscape images made with mobile devices, the mobile phone cameras. The main focus will be to understand how the aesthetic absorption of urban things comes through, via production, mediation and placement of images on social networks – specifically on Instagram – and to what extent overproduction of event driven pictures, and the aesthetics-oriented day-to-day routine allow for the production of new poetry and new bonds with the city.

  16. Rogue America: Benevolent Hegemon or Occupying Tyrant?

    National Research Council Canada - National Science Library

    Samuels, Richard P

    2008-01-01

    .... Based on this working definition, America?s foreign policy history does not support characterization as a rogue state, though its dominant military and some imperialist history are exploited in rogue-America rhetoric...

  17. The crowd in the Occupy movement

    NARCIS (Netherlands)

    Ossewaarde, Marinus R.R.

    2013-01-01

    In this article, I recast Elias Canetti's notion of crowds by placing it in the framework provided by Friedrich Nietzsche's Heraclitean dialectic of Apollonian and Dionysian opposites. The argument is introduced that, in European societies, the forms of social existence are mainly Apollonian,

  18. Space Occupying Lesions in the Liver

    OpenAIRE

    Nasser Ebrahimi Daryani

    2009-01-01

    "nRadiology (imaging) plays a pivotal role for the diagnosis, staging, treatment planning, and follow-up of focal liver lesions. The differential diagnosis in patients presenting with a focal liver lesion is broad. "nThe size of the liver mass is an important consideration in guiding the evaluation. Lesions smaller than approximately 1.0 cm are commonly benign incidental findings on imaging studies, and in most cases represent small cysts, hemangiomas, or biliary hamartomas. Further...

  19. Rogue America: Benevolent Hegemon or Occupying Tyrant?

    Science.gov (United States)

    2008-05-01

    sovereign borders drew censure from the United Nations and diplomatic isolation of the new Cambodian ...carried out a horrifying campaign of genocide . In the twelve years of Nazi oppression, upwards of eleven million people were exterminated including 6...and Russia alone could not: averting debilitating civil war, genocide , and the emergence of Serbia as a new rogue nation.113 Yet, to this day the

  20. CT volumetry of intrathoracic space occupying processes

    International Nuclear Information System (INIS)

    Berberich, W.; Schnabel, K.; Kaick, G. van; Kayser, K.

    1984-01-01

    Preoperative CT volumetry was performed in 39 patients with intrathoracic neoplasms. The results are compared to postoperative volume measures of the surgical preparation. The correlation of both measuring series was very high (rho = .94). The estimated influence of systematic and stochastic errors was only 10 to 15%. The authors outline the consequences for clinical practice: by means of the better quantification in the T category of the TNM system, the surgeon is in a position to make a more precise preoperative planning. The reliable numeric in vivo determination of regression and growth velocity of tumors and/or metastases allows for the first time an exact quantification of control examinations during and after radiotherapy or chemotherapy. This will possibly lead to a more precise individual prognosis. In experimental radiotherapy a more detailed-description of the evolution of experimental tumors in the living animal will be possible by this procedure. (orig.) [de

  1. Authoritarian Neoliberalism, the Occupy Movements, and IPE

    Directory of Open Access Journals (Sweden)

    Ian Bruff

    2012-03-01

    Full Text Available In the absence of any kind of hegemonic aura, neoliberal practices have proved increasingly unable to garner the consent, or even the reluctant acquiescence, necessary for more ‘normal’ modes of governance. Of particular importance in the post-2007 crisis has been the growing frequency with which constitutional and legal changes, in the name of economic ‘necessity’, are seeking to reshape the purpose of the state and associated institutions. This attempted reconfiguration is three-fold: (1 the more immediate appeal to material circumstances as a reason for the state being unable, despite ‘the best will in the world’, to reverse processes such as greater socioeconomic inequality and dislocation;(2 the deeper and longer-term recalibration of what kind of activity is feasible and appropriate for ‘non-market’ institutions to engage in, diminishing expectations in the process; and (3 the reconceptualisation of the state as increasingly non-democratic through its subordination to constitutional and legal rules that are ‘necessary’ for prosperity to be achieved.

  2. Occupy the Financial Niche: Saturation and Crisis

    Science.gov (United States)

    Purica, Ionut

    The model presented is one theoretical approach within a broader research program that could verify the nonlinear conjectures made, such that to quantify and predict potential discontinuous behaviour. In this case, the crisis behaviour associated with financial funds reallocation among various credit instruments, described as memes with the sense of Dawkins, is shown to be of discontinuous nature stemming from a logistic penetration in the behaviour niche. Actually the logistic penetration is typical in creating cyclic behaviour of economic structures as shown by Marchetti and others from IIASA. A Fokker-Planck equation description results in a stationary solution having a bifurcation like solution with evolution trajectories on a `cusp' type catastrophe that may describe discontinuous decision behaviour.

  3. Molecular and solid-state properties of tris-(8-hydroxyquinolate)-aluminum

    International Nuclear Information System (INIS)

    Martin, Richard L.; Kress, Joel D.; Campbell, I. H.; Smith, D. L.

    2000-01-01

    We use a hybrid density-functional-theory approach to calculate ground-state electronic properties and a time-dependent density-functional-theory approach to investigate the excited state electronic properties of molecular tris-(8-hydroxyquinolate)-aluminum, Alq. The calculated molecular results are compared with measurements on dense solid-state films of Alq. We specifically consider: the optical absorption spectrum near the fundamental absorption threshold, the ionization potential, the single-particle energy gap, the static dielectric constant, and the electric-field dependence of the electron mobility. We find that the molecular calculations can describe the optical absorption spectrum near the fundamental absorption threshold without significant corrections for solid-state effects. The energies of the triplet excited states are computed and the lowest triplet is found to lie 0.64 eV below the lowest excited singlet state. In contrast, large dielectric corrections must be included for the molecular calculations to describe the ionization potential and single-particle energy gap. When these dielectric corrections are made, using the calculated molecular polarizability, which accurately gives the measured static dielectric constant, both the ionization potential and single-particle energy gap are well described. The calculated molecular dipole moment can be used to interpret the electric-field dependence of the electron mobility. The solid-state properties, determined from the molecular calculations, are then used in a device model to describe the measured current-voltage characteristics in Alq diodes. (c) 2000 The American Physical Society

  4. Photoelectron and UV absorption spectroscopy for determination of electronic configurations of negative molecular ions: Chlorophenols

    International Nuclear Information System (INIS)

    Tseplin, E.E.; Tseplina, S.N.; Tuimedov, G.M.; Khvostenko, O.G.

    2009-01-01

    The photoelectron and UV absorption spectra of p-, m-, and o-chlorophenols in the gas phase have been obtained. On the basis of DFT B3LYP/6-311++G(d, p) calculations, the photoelectron bands have been assigned to occupied molecular orbitals. From the TDDFT B3LYP/6-311++G(d, p) calculation results, the UV absorption bands have been assigned to excited singlet states of the molecules under investigation. For each excited state a dominant transition was found. It has been shown that the energies of these singlet transitions correlate with the energy differences between the ground-state molecular orbitals participating in them. Using the UV spectra interpretation, the electronic states of molecular anions detected earlier for the same compounds by means of the resonant electron capture mass-spectrometry have been determined.

  5. Probing molecular orientations in thin films by x-ray photoelectron spectroscopy

    Science.gov (United States)

    Li, Y.; Li, P.; Lu, Z.-H.

    2018-03-01

    A great number of functional organic molecules in active thin-film layers of optoelectronic devices have highly asymmetric structures, such as plate-like, rod-like, etc. This makes molecular orientation an important aspect in thin-films as it can significantly affect both the optical and electrical performance of optoelectronic devices. With a combination of in-situ ultra violet photoelectron spectroscopy (UPS) and x-ray photoelectron spectroscopy (XPS) investigations for organic molecules having a broad range of structural properties, we discovered a rigid connection of core levels and frontier highest occupied molecular orbital levels at organic interfaces. This finding opens up opportunities of using X-ray photoemission spectroscopy as an alternative tool to UPS for providing an easy and unambiguous data interpretation in probing molecular orientations.

  6. Probing molecular orientations in thin films by x-ray photoelectron spectroscopy

    Directory of Open Access Journals (Sweden)

    Y. Li

    2018-03-01

    Full Text Available A great number of functional organic molecules in active thin-film layers of optoelectronic devices have highly asymmetric structures, such as plate-like, rod-like, etc. This makes molecular orientation an important aspect in thin-films as it can significantly affect both the optical and electrical performance of optoelectronic devices. With a combination of in-situ ultra violet photoelectron spectroscopy (UPS and x-ray photoelectron spectroscopy (XPS investigations for organic molecules having a broad range of structural properties, we discovered a rigid connection of core levels and frontier highest occupied molecular orbital levels at organic interfaces. This finding opens up opportunities of using X-ray photoemission spectroscopy as an alternative tool to UPS for providing an easy and unambiguous data interpretation in probing molecular orientations.

  7. Making molecular machines work

    NARCIS (Netherlands)

    Browne, Wesley R.; Feringa, Ben L.

    2006-01-01

    In this review we chart recent advances in what is at once an old and very new field of endeavour the achievement of control of motion at the molecular level including solid-state and surface-mounted rotors, and its natural progression to the development of synthetic molecular machines. Besides a

  8. Veterinary Molecular Diagnostics

    NARCIS (Netherlands)

    Roest, H.I.J.; Engelsma, M.Y.; Weesendorp, E.; Bossers, A.; Elbers, A.R.W.

    2017-01-01

    In veterinary molecular diagnostics, samples originating from animals are tested. Developments in the farm animals sector and in our societal attitude towards pet animals have resulted in an increased demand for fast and reliable diagnostic techniques. Molecular diagnostics perfectly matches this

  9. Molecular Beacons in Diagnostics

    OpenAIRE

    Tyagi, Sanjay; Kramer, Fred Russell

    2012-01-01

    Recent technical advances have begun to realize the potential of molecular beacons to test for diverse infections in clinical diagnostic laboratories. These include the ability to test for, and quantify, multiple pathogens in the same clinical sample, and to detect antibiotic resistant strains within hours. The design principles of molecular beacons have also spawned a variety of allied technologies.

  10. Molecular microbial ecology manual

    NARCIS (Netherlands)

    Kowalchuk, G.A.; Bruijn, de F.J.; Head, I.M.; Akkermans, A.D.L.

    2004-01-01

    The field of microbial ecology has been revolutionized in the past two decades by the introduction of molecular methods into the toolbox of the microbial ecologist. This molecular arsenal has helped to unveil the enormity of microbial diversity across the breadth of the earth's ecosystems, and has

  11. Principles of molecular oncology

    National Research Council Canada - National Science Library

    Bronchud, Miguel H

    2008-01-01

    ...-threatening diseases. Many new molecularly targeted diagnostics and therapeutics described in this text, developed based on the rapid growth in our understanding of the molecular basis of cancer, already substantially improve survival of patients with previously lethal malignancies, and also improve quality of life because of fewer toxicities. Clearly re...

  12. Molecular Typing and Differentiation

    Science.gov (United States)

    In this chapter, general background and bench protocols are provided for a number of molecular typing techniques in common use today. Methods for the molecular typing and differentiation of microorganisms began to be widely adopted following the development of the polymerase chai...

  13. Principles of molecular oncology

    National Research Council Canada - National Science Library

    Bronchud, Miguel H; Thomas, E. Donnall; Weatherall, D. J; Crowther, D. G

    2004-01-01

    ...-threatening diseases. Many new molecularly targeted diagnostics and therapeutics described in this text, developed based on the rapid growth in our understanding of the molecular basis of cancer, already substantially improve survival of patients with previously lethal malignancies, and also improve quality of life because of fewer toxicities. Clearly re...

  14. Ionic and Molecular Liquids

    DEFF Research Database (Denmark)

    Chaban, Vitaly V.; Prezhdo, Oleg

    2013-01-01

    applications of RTILs in combination with molecular liquids, concentrating on three significant areas: (1) the use of molecular liquids to decrease the viscosity of RTILs; (2) the role of RTIL micelle formation in water and organic solvents; and (3) the ability of RTILs to adsorb pollutant gases. Current...

  15. Molecular Stirrers in Action

    NARCIS (Netherlands)

    Chen, Jiawen; Kistemaker, Jos C. M.; Robertus, Jort; Feringa, Ben L.

    2014-01-01

    A series of first-generation light-driven molecular motors with rigid substituents of varying length was synthesized to act as "molecular stirrers". Their rotary motion was studied by H-1 NMR and UV-vis absorption spectroscopy in a variety of solvents with different polarity and viscosity.

  16. Molecular subgroups of medulloblastoma

    OpenAIRE

    Northcott, Paul A; Dubuc, Adrian M; Pfister, Stefan; Taylor, Michael D

    2012-01-01

    Recent efforts at stratifying medulloblastomas based on their molecular features have revolutionized our understanding of this morbidity. Collective efforts by multiple independent groups have subdivided medulloblastoma from a single disease into four distinct molecular subgroups characterized by disparate transcriptional signatures, mutational spectra, copy number profiles and, most importantly, clinical features. We present a summary of recent studies that have contributed to our understand...

  17. Theoretical molecular biophysics

    CERN Document Server

    Scherer, Philipp O J

    2017-01-01

    This book gives an introduction to molecular biophysics. It starts from material properties at equilibrium related to polymers, dielectrics and membranes. Electronic spectra are developed for the understanding of elementary dynamic processes in photosynthesis including proton transfer and dynamics of molecular motors. Since the molecular structures of functional groups of bio-systems were resolved, it has become feasible to develop a theory based on the quantum theory and statistical physics with emphasis on the specifics of the high complexity of bio-systems. This introduction to molecular aspects of the field focuses on solvable models. Elementary biological processes provide as special challenge the presence of partial disorder in the structure which does not destroy the basic reproducibility of the processes. Apparently the elementary molecular processes are organized in a way to optimize the efficiency. Learning from nature by means exploring the relation between structure and function may even help to b...

  18. Topology-energy relationships and lowest energy configurations for pentagonal dodecahedral (H2O)20X clusters, X=empty, H2O, NH3, H3O+: The importance of O-topology

    Science.gov (United States)

    Anick, David J.

    2010-04-01

    For (H2O)20X water clusters consisting of X enclosed by the 512 dodecahedral cage, X=empty, H2O, NH3, and H3O+, databases are made consisting of 55-82 isomers optimized via B3LYP/6-311++G∗∗. Correlations are explored between ground state electronic energy (Ee) or electronic energy plus zero point energy (Ee+ZPE) and the clusters' topology, defined as the set of directed H-bonds. Linear regression is done to identify topological features that correlate with cluster energy. For each X, variables are found that account for 99% of the variance in Ee and predict it with a rms error under 0.2 kcal/mol. The method of analysis emphasizes the importance of an intermediate level of structure, the "O-topology," consisting of O-types and a list of O pairs that are bonded but omitting H-bond directions, as a device to organize the databases and reduce the number of structures one needs to consider. Relevant variables include three parameters, which count the number of H-bonds having particular donor and acceptor types; |M|2, where M is the cluster's vector dipole moment; and the projection of M onto the symmetry axis of X. Scatter diagrams for Ee or Ee+ZPE versus |M| show that clusters fall naturally into "families" defined by the values of certain discrete parameters, the "major parameters," for each X. Combining "family" analysis and O-topologies, a small group of clusters is identified for each X that are candidates to be the global minimum, and the minimum is determined. For X=H3O+, one cluster with central hydronium lies just 2.08 kcal/mol above the lowest isomer with surface hydronium. Implications of the methodology for dodecahedral (H2O)20(NH4+) and (H2O)20(NH4+)(OH-) are discussed, and new lower energy isomers are found. For MP2/TZVP, the lowest-energy (H2O)20(NH4+) isomer features a trifurcated H-bond. The results suggest a much more efficient and comprehensive way of seeking low-energy water cluster geometries that may have wide applicability.

  19. Efficacy and safety of alirocumab in patients with hypercholesterolemia not adequately controlled with non-statin lipid-lowering therapy or the lowest strength of statin: ODYSSEY NIPPON study design and rationale.

    Science.gov (United States)

    Teramoto, Tamio; Kondo, Akira; Kiyosue, Arihiro; Harada-Shiba, Mariko; Ishigaki, Yasushi; Tobita, Kimimasa; Kawabata, Yumiko; Ozaki, Asuka; Baccara-Dinet, Marie T; Sata, Masataka

    2017-06-17

    Statins are generally well-tolerated and serious side effects are infrequent, but some patients experience adverse events and reduce their statin dose or discontinue treatment altogether. Alirocumab is a highly specific, fully human monoclonal antibody to proprotein convertase subtilisin/kexin type 9 (PCSK9), which can produce substantial and sustained reductions of low-density lipoprotein cholesterol (LDL-C). The randomized, double-blind, placebo-controlled, parallel-group, phase 3 ODYSSEY NIPPON study will explore alirocumab 150 mg every 4 weeks (Q4W) in 163 Japanese patients with hypercholesterolemia who are on the lowest-strength dose of atorvastatin (5 mg/day) or are receiving a non-statin lipid-lowering therapy (LLT) (fenofibrate, bezafibrate, ezetimibe, or diet therapy alone). Hypercholesterolemia is defined as LDL-C ≥ 100 mg/dL (2.6 mmol/L) in patients with heterozygous familial hypercholesterolemia or non-familial hypercholesterolemia with a history of documented coronary heart disease, or ≥120 mg/dL (3.1 mmol/L) in patients with non-familial hypercholesterolemia classified as primary prevention category III (i.e. high-risk patients). During the 12-week double-blind treatment period, patients will be randomized (1:1:1) to receive alirocumab subcutaneously (SC) 150 mg Q4W alternating with placebo for alirocumab Q4W, or alirocumab 150 mg SC every 2 weeks (Q2W), or SC placebo Q2W. The primary efficacy endpoint is the percentage change in calculated LDL-C from baseline to week 12. The long-term safety and tolerability of alirocumab will also be investigated. The ODYSSEY NIPPON study will provide insights into the efficacy and safety of alirocumab 150 mg Q4W or 150 mg Q2W among Japanese patients with hypercholesterolemia who are on the lowest-strength dose of atorvastatin, or are receiving a non-statin LLT (including diet therapy alone). ClinicalTrials.gov number: NCT02584504.

  20. Modelagem matemática para seleção de conjuntos mecanizados agrícolas pelo menor custo operacional Mathematical modeling to select mechanized agricultural systems by the lowest operational cost

    Directory of Open Access Journals (Sweden)

    Fábio H. R. Baio

    2013-04-01

    Full Text Available A seleção de uma máquina agrícola pode tornar-se uma tarefa árdua, pois há diversas variáveis que devem ser consideradas. A escolha do equipamento mais adequado para uma propriedade agrícola é uma das etapas mais importantes do processo produtivo. O objetivo deste trabalho foi desenvolver um modelo de computador por programação linear em plataforma web para seleção automatizada de conjuntos mecanizados agrícolas, baseados no menor custo operacional. O programa, desenvolvido em linguagem ASP.NET, pode ser acessado gratuitamente pela Internet (http://www.maquinas.ufms.br. O usuário pode selecionar um conjunto mecanizado agrícola dentro de uma vasta lista de opções que contém suas especificações técnicas ou deixar que o programa lhe retorne automaticamente a melhor opção, pelo menor custo operacional. O programa desenvolvido proporciona ao usuário uma seleção racional via Internet de conjuntos mecanizados, permitindo o estudo econômico do uso das máquinas e implementos, sem a necessidade da instalação de programas dedicados no computador, que dificultariam a manutenção do banco de dados.The selection of an agricultural machine may become a challenging task, because there are several variables that must be considered. Choosing the more suitable equipment to a farm is one of the most important production process steps. The purpose of this study was to develop a computational model by linear programming based on web platform to select automatically mechanized agricultural systems founded on the lowest operational cost. The software was developed in ASP.NET language and can be accessed for free by the Internet (http://www.maquinas.ufms.br. The user can select a mechanized agricultural system in a list that contains the specifications or let the system returns automatically the best option at the lowest operational cost. The developed software brought to the user via Internet a rational selection of mechanized systems

  1. The impact of treatment density and molecular weight for fractional laser-assisted drug delivery

    DEFF Research Database (Denmark)

    Haak, Christina S; Bhayana, Brijesh; Farinelli, William A

    2012-01-01

    Ablative fractional lasers (AFXL) facilitate uptake of topically applied drugs by creating narrow open micro-channels into the skin, but there is limited information on optimal laser settings for delivery of specific molecules. The objective of this study was to investigate the impact of laser...... treatment density (% of skin occupied by channels) and molecular weight (MW) for fractional CO(2) laser-assisted drug delivery. AFXL substantially increased intra- and transcutaneous delivery of polyethylene glycols (PEGs) in a MW range from 240 to 4300 Da (Nuclear Magnetic Resonance, p...

  2. Thermodynamics of small clusters of atoms: A molecular dynamics simulation

    DEFF Research Database (Denmark)

    Damgaard Kristensen, W.; Jensen, E. J.; Cotterill, Rodney M J

    1974-01-01

    The thermodynamic properties of clusters containing 55, 135, and 429 atoms have been calculated using the molecular dynamics method. Structural and vibrational properties of the clusters were examined at different temperatures in both the solid and the liquid phase. The nature of the melting...... transition was investigated, and a number of properties, such as melting temperature, latent heat of melting, and premelting phenomena, were found to vary with cluster size. These properties were also found to depend on the structure of the solid phase. In this phase the configuration of lowest free energy...

  3. Molecular Population Genetics.

    Science.gov (United States)

    Casillas, Sònia; Barbadilla, Antonio

    2017-03-01

    Molecular population genetics aims to explain genetic variation and molecular evolution from population genetics principles. The field was born 50 years ago with the first measures of genetic variation in allozyme loci, continued with the nucleotide sequencing era, and is currently in the era of population genomics. During this period, molecular population genetics has been revolutionized by progress in data acquisition and theoretical developments. The conceptual elegance of the neutral theory of molecular evolution or the footprint carved by natural selection on the patterns of genetic variation are two examples of the vast number of inspiring findings of population genetics research. Since the inception of the field, Drosophila has been the prominent model species: molecular variation in populations was first described in Drosophila and most of the population genetics hypotheses were tested in Drosophila species. In this review, we describe the main concepts, methods, and landmarks of molecular population genetics, using the Drosophila model as a reference. We describe the different genetic data sets made available by advances in molecular technologies, and the theoretical developments fostered by these data. Finally, we review the results and new insights provided by the population genomics approach, and conclude by enumerating challenges and new lines of inquiry posed by increasingly large population scale sequence data. Copyright © 2017 Casillas and Barbadilla.

  4. EDITORIAL: Molecular Imaging Technology

    Science.gov (United States)

    Asai, Keisuke; Okamoto, Koji

    2006-06-01

    'Molecular Imaging Technology' focuses on image-based techniques using nanoscale molecules as sensor probes to measure spatial variations of various species (molecular oxygen, singlet oxygen, carbon dioxide, nitric monoxide, etc) and physical properties (pressure, temperature, skin friction, velocity, mechanical stress, etc). This special feature, starting on page 1237, contains selected papers from The International Workshop on Molecular Imaging for Interdisciplinary Research, sponsored by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) in Japan, which was held at the Sendai Mediatheque, Sendai, Japan, on 8 9 November 2004. The workshop was held as a sequel to the MOSAIC International Workshop that was held in Tokyo in 2003, to summarize the outcome of the 'MOSAIC Project', a five-year interdisciplinary project supported by Techno-Infrastructure Program, the Special Coordination Fund for Promotion of Science Technology to develop molecular sensor technology for aero-thermodynamic research. The workshop focused on molecular imaging technology and its applications to interdisciplinary research areas. More than 110 people attended this workshop from various research fields such as aerospace engineering, automotive engineering, radiotechnology, fluid dynamics, bio-science/engineering and medical engineering. The purpose of this workshop is to stimulate intermixing of these interdisciplinary fields for further development of molecular sensor and imaging technology. It is our pleasure to publish the seven papers selected from our workshop as a special feature in Measurement and Science Technology. We will be happy if this issue inspires people to explore the future direction of molecular imaging technology for interdisciplinary research.

  5. Molecularly Imprinted Membranes

    Science.gov (United States)

    Trotta, Francesco; Biasizzo, Miriam; Caldera, Fabrizio

    2012-01-01

    Although the roots of molecularly imprinted polymers lie in the beginning of 1930s in the past century, they have had an exponential growth only 40–50 years later by the works of Wulff and especially by Mosbach. More recently, it was also proved that molecular imprinted membranes (i.e., polymer thin films) that show recognition properties at molecular level of the template molecule are used in their formation. Different procedures and potential application in separation processes and catalysis are reported. The influences of different parameters on the discrimination abilities are also discussed. PMID:24958291

  6. Photoionization and molecular structure

    International Nuclear Information System (INIS)

    Palma, A.

    1983-01-01

    A presentation is here given of the theoretical work on photoionization and molecular structure carried out by the author and coworkers. The implications of the photoionization process on the molecular geometry are emphasized. In particular, the ionization effect on deep orbitals is considered and it is shown that, contrary to traditional thinking, these orbitals have relevant effects on the molecular geometry. The problem of calculating photoionization relative intensities for the full spectrum is also considered, and the results of the present model are compared with experimental and other theoretical results. (author)

  7. The lowest-dose, extended-cycle combined oral contraceptive pill with continuous ethinyl estradiol in the United States: a review of the literature on ethinyl estradiol 20 µg/levonorgestrel 100 µg + ethinyl estradiol 10 µg

    Directory of Open Access Journals (Sweden)

    Sheila Krishnan

    2010-08-01

    Full Text Available Sheila Krishnan, Jessica KileyDepartment of Obstetrics and Gynecology, Northwestern University, Chicago, Illinois, USAAbstract: Extended-cycle oral contraceptives (OCs are increasing in popularity in the United States. A new extended-cycle OC that contains the lowest doses of ethinyl estradiol (EE and levonorgestrel (LNG + continuous EE throughout the cycle is now available. It provides 84 days of a low-dose, combined active pill containing levonorgestrel 100 µg and ethinyl estradiol 20 µg. Instead of 7 days of placebo following the active pills, the regimen delivers 7 days of ethinyl estradiol 10 µg. Existing studies reveal a similar efficacy and adverse effect profile compared with other extended-regimen OCs. Specifically, the unscheduled bleeding profile is similar to other extended-cycle OCs and improves with the increase in the duration of use. Although lower daily doses of hormonal exposure have potential benefit, to our knowledge, there are no published studies indicating that this specific regimen offers a lower incidence of hormone-related side effects or adverse events. In summary, this new extended-cycle OC provides patients a low-dose, extended-regimen OC option without sacrificing efficacy or tolerability.Keywords: continuous regimen, ethinyl estradiol, extended cycle, oral contraceptive

  8. Comparação dos volumes ocupados pelos diferentes dispositivos de fixação interna para fraturas do colo femoral Comparison of volumes occupied by different internal fixation devices for femoral neck fractures

    Directory of Open Access Journals (Sweden)

    Daniel Lauxen Junior

    2012-01-01

    Full Text Available OBJETIVO: Medir o volume ocupado pelos dispositivos de fixação interna mais difundidos para o tratamento das fraturas de colo femoral, usando como aproximação os primeiros 30, 40 e 50mm de cada parafuso. O estudo visa observar qual desses implantes causa menor agressão óssea. MÉTODOS: Foram avaliados cinco modelos de parafusos canulados e quatro modelos de parafusos deslizantes (DHS encontrados no mercado nacional através de diferença de volume por deslocamento de água. RESULTADOS: A fixação com dois parafusos canulados apresentou volume significativamente menor do que com DHS nas inserções de 30, 40 e 50mm (p=0,01, 0,012 e 0,013, respectivamente, a fixação com três parafusos não apresentou significância estatística (p=0,123, 0,08 e 0,381, respectivamente e a fixação com quatro parafusos canulados apresenta volumes maiores que o DHS (p=0,072, 0,161 e 0,033. CONCLUSÕES: A fixação da cabeça femoral com dois parafusos canulados ocupa menor volume quando comparada ao DHS com diferença estatisticamente significativa. A maioria das outras combinações de parafusos não atingiram significância estatística, apesar de a fixação com quatro parafusos canulados apresentar, em média, volumes maiores que o ocupado pelo DHS.OBJECTIVE: The objective of this paper is to measure the volume occupied by the most widely used internal fixation devices for treating femoral neck fractures, using the first 30, 40 and 50 mm of insertion of each screw as an approximation. The study aimed to observe which of these implants caused least bone aggression. METHODS: Five types of cannulated screws and four types of dy namic hip screws (DHS available on the Brazilian market were evaluated in terms of volume differences through water displace ment. RESULTS: Fixation with two cannulated screws presented significantly less volume than shown by DHS, for insertions of 30, 40 and 50 mm (p=0.01, 0.012 and 0.013, respectively, fixa tion with three screws

  9. Polypeptides Based Molecular Electronics

    National Research Council Canada - National Science Library

    Lam, Yeng M; Mhaisalkar, Subodh; Li, Lain-Jong; Dravid, Vinayak P; Shekhawat, Gajendra S; Suri, Raman

    2008-01-01

    ... the formation of molecular devices such as transistors, diodes, and sensors. We have designed the peptides, arranged them on substrates using self-assembly, Dip-PEN nanolithography, and also e-beam assisted lithography...

  10. Molecular electronic junction transport

    DEFF Research Database (Denmark)

    Solomon, Gemma C.; Herrmann, Carmen; Ratner, Mark

    2012-01-01

    Whenasinglemolecule,oracollectionofmolecules,isplacedbetween two electrodes and voltage is applied, one has a molecular transport junction. We discuss such junctions, their properties, their description, and some of their applications. The discussion is qualitative rather than quantitative, and f...

  11. Atomic and Molecular Interactions

    International Nuclear Information System (INIS)

    2002-01-01

    The Gordon Research Conference (GRC) on Atomic and Molecular Interactions was held at Roger Williams University, Bristol, RI. Emphasis was placed on current unpublished research and discussion of the future target areas in this field

  12. Noncovalent Molecular Electronics.

    Science.gov (United States)

    Gryn'ova, G; Corminboeuf, C

    2018-05-03

    Molecular electronics covers several distinctly different conducting architectures, including organic semiconductors and single-molecule junctions. The noncovalent interactions, abundant in the former, are also often found in the latter, i.e., the dimer junctions. In the present work, we draw the parallel between the two types of noncovalent molecular electronics for a range of π-conjugated heteroaromatic molecules. In silico modeling allows us to distill the factors that arise from the chemical nature of their building blocks and from their mutual arrangement. We find that the same compounds are consistently the worst and the best performers in the two types of electronic assemblies, emphasizing the universal imprint of the underlying chemistry of the molecular cores on their diverse charge transport characteristics. The interplay between molecular and intermolecular factors creates a spectrum of noncovalent conductive architectures, which can be manipulated using the design strategies based upon the established relationships between chemistry and transport.

  13. The Molecular Foundry (TMF)

    Data.gov (United States)

    Federal Laboratory Consortium — Founded in 2006 by the Department of Energy (DOE), the Molecular Foundry is a critical part of the DOE's National Nanotechnology Initiative, a multi-agency framework...

  14. Molecular ion photofragment spectroscopy

    International Nuclear Information System (INIS)

    Bustamente, S.W.

    1983-11-01

    A new molecular ion photofragment spectrometer is described which features a supersonic molecular beam ion source and a radio frequency octapole ion trap interaction region. This unique combination allows several techniques to be applied to the problem of detecting a photon absorption event of a molecular ion. In particular, it may be possible to obtain low resolution survey spectra of exotic molecular ions by using a direct vibrational predissociation process, or by using other more indirect detection methods. The use of the spectrometer is demonstrated by measuring the lifetime of the O 2 + ( 4 π/sub u/) metastable state which is found to consist of two main components: the 4 π/sub 5/2/ and 4 π/sub -1/2/ spin components having a long lifetime (approx. 129 ms) and the 4 π/sub 3/2/ and 4 π/sub 1/2/ spin components having a short lifetime (approx. 6 ms)

  15. Crossed molecular beams

    International Nuclear Information System (INIS)

    Lee, Y.T.

    1976-01-01

    Research activities with crossed molecular beams at Lawrence Berkeley Laboratory during 1976 are described. Topics covered include: scattering of Ar*, Kr*, with Xe; metastable rare gas interactions, He* + H 2 ; an atomic and molecular halogen beam source; a crossed molecular beam study of the Cl + Br 2 → BrCl + Br reaction; O( 3 P) reaction dynamics, development of the high pressure plasma beam source; energy randomization in the Cl + C 2 H 3 Br → Br + C 2 H 3 Cl reaction; high resolution photoionization studies of NO and ICl; photoionization of (H 2 O)/sub n/ and (NH 3 ) 2 ; photoionization mass spectroscopy of NH 3 + and O 3 + ; photo fragmentation of bromine; and construction of chemiluminescence-laser fluorescence crossed molecular beam machine

  16. Molecular Electronic Shift Registers

    Science.gov (United States)

    Beratan, David N.; Onuchic, Jose N.

    1990-01-01

    Molecular-scale shift registers eventually constructed as parts of high-density integrated memory circuits. In principle, variety of organic molecules makes possible large number of different configurations and modes of operation for such shift-register devices. Several classes of devices and implementations in some specific types of molecules proposed. All based on transfer of electrons or holes along chains of repeating molecular units.

  17. Molecular imaging in oncology

    Energy Technology Data Exchange (ETDEWEB)

    Schober, Otmar; Riemann, Burkhard (eds.) [Universitaetsklinikum Muenster (Germany). Klinik fuer Nuklearmedizin

    2013-02-01

    Considers in detail all aspects of molecular imaging in oncology, ranging from basic research to clinical applications in the era of evidence-based medicine. Examines technological issues and probe design. Discusses preclinical studies in detail, with particular attention to multimodality imaging. Presents current clinical use of PET/CT, SPECT/CT, and optical imagingWritten by acknowledged experts. The impact of molecular imaging on diagnostics, therapy, and follow-up in oncology is increasing significantly. The process of molecular imaging includes key biotarget identification, design of specific molecular imaging probes, and their preclinical evaluation, e.g., in vivo using small animal studies. A multitude of such innovative molecular imaging probes have already entered clinical diagnostics in oncology. There is no doubt that in future the emphasis will be on multimodality imaging in which morphological, functional, and molecular imaging techniques are combined in a single clinical investigation that will optimize diagnostic processes. This handbook addresses all aspects of molecular imaging in oncology, ranging from basic research to clinical applications in the era of evidence-based medicine. The first section is devoted to technology and probe design, and examines a variety of PET and SPECT tracers as well as multimodality probes. Preclinical studies are then discussed in detail, with particular attention to multimodality imaging. In the third section, diverse clinical applications are presented, and the book closes by looking at future challenges. This handbook will be of value to all who are interested in the revolution in diagnostic oncology that is being brought about by molecular imaging.

  18. Human papillomavirus molecular biology.

    Science.gov (United States)

    Harden, Mallory E; Munger, Karl

    Human papillomaviruses are small DNA viruses with a tropism for squamous epithelia. A unique aspect of human papillomavirus molecular biology involves dependence on the differentiation status of the host epithelial cell to complete the viral lifecycle. A small group of these viruses are the etiologic agents of several types of human cancers, including oral and anogenital tract carcinomas. This review focuses on the basic molecular biology of human papillomaviruses. Copyright © 2016 Elsevier B.V. All rights reserved.

  19. Molecular imaging in oncology

    International Nuclear Information System (INIS)

    Schober, Otmar; Riemann, Burkhard

    2013-01-01

    Considers in detail all aspects of molecular imaging in oncology, ranging from basic research to clinical applications in the era of evidence-based medicine. Examines technological issues and probe design. Discusses preclinical studies in detail, with particular attention to multimodality imaging. Presents current clinical use of PET/CT, SPECT/CT, and optical imagingWritten by acknowledged experts. The impact of molecular imaging on diagnostics, therapy, and follow-up in oncology is increasing significantly. The process of molecular imaging includes key biotarget identification, design of specific molecular imaging probes, and their preclinical evaluation, e.g., in vivo using small animal studies. A multitude of such innovative molecular imaging probes have already entered clinical diagnostics in oncology. There is no doubt that in future the emphasis will be on multimodality imaging in which morphological, functional, and molecular imaging techniques are combined in a single clinical investigation that will optimize diagnostic processes. This handbook addresses all aspects of molecular imaging in oncology, ranging from basic research to clinical applications in the era of evidence-based medicine. The first section is devoted to technology and probe design, and examines a variety of PET and SPECT tracers as well as multimodality probes. Preclinical studies are then discussed in detail, with particular attention to multimodality imaging. In the third section, diverse clinical applications are presented, and the book closes by looking at future challenges. This handbook will be of value to all who are interested in the revolution in diagnostic oncology that is being brought about by molecular imaging.

  20. Nanoplatform-based molecular imaging

    National Research Council Canada - National Science Library

    Chen, Xiaoyuan

    2011-01-01

    "Nanoplathform-Based Molecular Imaging provides rationale for using nanoparticle-based probes for molecular imaging, then discusses general strategies for this underutilized, yet promising, technology...

  1. Cardiovascular Molecular Imaging

    International Nuclear Information System (INIS)

    Lee, Kyung Han

    2009-01-01

    Molecular imaging strives to visualize processes in living subjects at the molecular level. Monitoring biochemical processes at this level will allow us to directly track biological processes and signaling events that lead to pathophysiological abnormalities, and help make personalized medicine a reality by allowing evaluation of therapeutic efficacies on an individual basis. Although most molecular imaging techniques emerged from the field of oncology, they have now gradually gained acceptance by the cardiovascular community. Hence, the availability of dedicated high-resolution small animal imaging systems and specific targeting imaging probes is now enhancing our understanding of cardiovascular diseases and expediting the development of newer therapies. Examples include imaging approaches to evaluate and track the progress of recent genetic and cellular therapies for treatment of myocardial ischemia. Other areas include in vivo monitoring of such key molecular processes as angiogenesis and apoptosis. Cardiovascular molecular imaging is already an important research tool in preclinical experiments. The challenge that lies ahead is to implement these techniques into the clinics so that they may help fulfill the promise of molecular therapies and personalized medicine, as well as to resolve disappointments and controversies surrounding the field

  2. Molecular toxicity of nanomaterials.

    Science.gov (United States)

    Chang, Xue-Ling; Yang, Sheng-Tao; Xing, Gengmei

    2014-10-01

    With the rapid developments in the fields of nanoscience and nanotechnlogy, more and more nanomaterials and their based consumer products have been used into our daily life. The safety concerns of nanomaterials have been well recognized by the scientific community and the public. Molecular mechanism of interactions between nanomaterials and biosystems is the most essential topic and final core of the biosafety. In the last two decades, nanotoxicology developed very fast and toxicity phenomena of nanomaterials have been reported. To achieve better understanding and detoxication of nanomaterials, thorough studies of nanotoxicity at molecular level are important. The interactions between nanomaterials and biomolecules have been widely investigated as the first step toward the molecular nanotoxicology. The consequences of such interactions have been discussed in the literature. Besides this, the chemical mechanism of nanotoxicology is gaining more attention, which would lead to a better design of nontoxic nanomaterials. In this review, we focus on the molecular nanotoxicology and explore the toxicity of nanomaterials at molecular level. The molecular level studies of nanotoxicology are summarized and the published nanotoxicological data are revisited.

  3. Nanotechnology Review: Molecular Electronics to Molecular Motors

    Science.gov (United States)

    Srivastava, Deepak; Saini, Subhash (Technical Monitor)

    1998-01-01

    Reviewing the status of current approaches and future projections, as already published in scientific journals and books, the talk will summarize the direction in which computational and experimental nanotechnologies are progressing. Examples of nanotechnological approaches to the concepts of design and simulation of carbon nanotube based molecular electronic and mechanical devices will be presented. The concepts of nanotube based gears and motors will be discussed. The above is a non-technical review talk which covers long term precompetitive basic research in already published material that has been presented before many US scientific meeting audiences.

  4. Electron Transport through Porphyrin Molecular Junctions

    Science.gov (United States)

    Zhou, Qi

    over a large set of measurements. In this thesis, I focus on two factors that would affect the electron transport through the porphyrin molecules, namely, the metal ion center, and the deprotection of the end groups. The effect of metal ion center is studied by comparing the conductance of an iron (III) porphyrin (protected) to that of a free base porphyrin (protected). The in-situ deprotection of the molecules before forming the junctions is completed to study the effect of the molecular-electrode interaction. The first factor studied, that is, the metal ion center in the porphyrin molecule, show that the conductance for iron (III) porphyrin (protected) is 3.74 x10-5 G0, and the conductance for the free base porphyrin (protected) is 4.73x10-5 G0 , where G0 = e2 / pih = (25.8kO)-1 is the quantized unit of electrical conductance. Through our collaborative efforts, first principles calculations carried out by our collaborators for the molecular levels of an isolated molecule (without electrodes) show that the energy levels of an iron (III) porphyrin molecule are slightly shifted compared to that of the free base porphyrin. For the free base porphyrin, the highest occupied molecular orbital (HOMO) level (-4.952 eV) lies between the chemical potentials of the substrate (-4.7 eV) and the STM tip (-5.1 eV). This level serves as a channel for electron transport. For the iron (III) porphyrin, the HOMO is at -5.306 eV, which is not in between the chemical potentials of the substrate. Therefore, a significantly smaller conductance is expected for the iron (III) porphyrin compared to the conductance of a free base porphyrin, because of the lack of the electron transport channel. However, the conductance measured from G-S experiments is comparable, i.e. 3.74 x10-5 G0 for iron (III) porphyrin and 4.73x10-5 G0 for free base porphyrin. This suggests that the molecular energy level broadening and shifting occurs for porphyrin molecules when coupled with the metal electrodes, and this

  5. Geometrical criteria versus quantum chemical criteria for assessment of intramolecular hydrogen bond (IMHB) interaction: A computational comparison into the effect of chlorine substitution on IMHB of salicylic acid in its lowest energy ground state conformer

    Energy Technology Data Exchange (ETDEWEB)

    Paul, Bijan Kumar [Department of Chemistry, University of Calcutta, 92 A.P.C. Road, Calcutta 700009 (India); Guchhait, Nikhil, E-mail: nikhil.guchhait@rediffmail.com [Department of Chemistry, University of Calcutta, 92 A.P.C. Road, Calcutta 700009 (India)

    2013-02-01

    Highlights: ► Intramolecular hydrogen bonding (IMHB) in salicylic acid and its chloro derivatives. ► A complex effect of +R and −I effect of chlorine substituents on IMHB energy. ► Interplay between IMHB energy and aromaticity. ► Directional nature of IMHB from quantum chemical assessment. ► Quantum chemical treatment vs. geometrical criteria to assess weak interaction. - Abstract: Density functional theory based computational study has been performed to characterize intramolecular hydrogen bonding (IMHB) interaction in a series of salicylic acid derivatives varying in chlorine substitution on the benzene ring. The molecular systems studied are salicylic acid, 5-chlorosalicylic acid, 3,5-dichlorosalicylic acid and 3,5,6-tricholorosalicylic acid. Major emphasis is rendered on the analysis of IMHB interaction by calculation of electron density ρ(r) and Laplacian ∇{sup 2}ρ(r) at the bond critical point using atoms-in-molecule theory. Topological features, energy densities based on ρ(r) through perturbing the intramolecular H-bond distances suggest that at equilibrium geometry the IMHB interaction develops certain characteristics typical of covalent interaction. The interplay between aromaticity and resonance-assisted hydrogen bonding (RAHB) is discussed using both geometrical and magnetic criteria as the descriptors of aromaticity. The optimized geometry features, molecular electrostatic potential map analysis are also found to produce a consensus view in relation with the formation of RAHB in these systems.

  6. Geometrical criteria versus quantum chemical criteria for assessment of intramolecular hydrogen bond (IMHB) interaction: A computational comparison into the effect of chlorine substitution on IMHB of salicylic acid in its lowest energy ground state conformer

    International Nuclear Information System (INIS)

    Paul, Bijan Kumar; Guchhait, Nikhil

    2013-01-01

    Highlights: ► Intramolecular hydrogen bonding (IMHB) in salicylic acid and its chloro derivatives. ► A complex effect of +R and −I effect of chlorine substituents on IMHB energy. ► Interplay between IMHB energy and aromaticity. ► Directional nature of IMHB from quantum chemical assessment. ► Quantum chemical treatment vs. geometrical criteria to assess weak interaction. - Abstract: Density functional theory based computational study has been performed to characterize intramolecular hydrogen bonding (IMHB) interaction in a series of salicylic acid derivatives varying in chlorine substitution on the benzene ring. The molecular systems studied are salicylic acid, 5-chlorosalicylic acid, 3,5-dichlorosalicylic acid and 3,5,6-tricholorosalicylic acid. Major emphasis is rendered on the analysis of IMHB interaction by calculation of electron density ρ(r) and Laplacian ∇ 2 ρ(r) at the bond critical point using atoms-in-molecule theory. Topological features, energy densities based on ρ(r) through perturbing the intramolecular H-bond distances suggest that at equilibrium geometry the IMHB interaction develops certain characteristics typical of covalent interaction. The interplay between aromaticity and resonance-assisted hydrogen bonding (RAHB) is discussed using both geometrical and magnetic criteria as the descriptors of aromaticity. The optimized geometry features, molecular electrostatic potential map analysis are also found to produce a consensus view in relation with the formation of RAHB in these systems

  7. Molecular dewetting on insulators

    International Nuclear Information System (INIS)

    Burke, S A; Topple, J M; Gruetter, P

    2009-01-01

    Recent attention given to the growth and morphology of organic thin films with regard to organic electronics has led to the observation of dewetting (a transition from layer(s) to islands) of molecular deposits in many of these systems. Dewetting is a much studied phenomenon in the formation of polymer and liquid films, but its observation in thin films of the 'small' molecules typical of organic electronics requires additional consideration of the structure of the interface between the molecular film and the substrate. This review covers some key concepts related to dewetting and molecular film growth. In particular, the origins of different growth modes and the thickness dependent interactions which give rise to dewetting are discussed in terms of surface energies and the disjoining pressure. Characteristics of molecular systems which may lead to these conditions, including the formation of metastable interface structures and commensurate-incommensurate phase transitions, are also discussed. Brief descriptions of some experimental techniques which have been used to study molecular dewetting are given as well. Examples of molecule-on-insulator systems which undergo dewetting are described in some detail, specifically perylene derivatives on alkali halides, C 60 on alkali halides, and the technologically important system of pentacene on SiO 2 . These examples point to some possible predicting factors for the occurrence of dewetting, most importantly the formation of an interface layer which differs from the bulk crystal structure. (topical review)

  8. Molecular dewetting on insulators.

    Science.gov (United States)

    Burke, S A; Topple, J M; Grütter, P

    2009-10-21

    Recent attention given to the growth and morphology of organic thin films with regard to organic electronics has led to the observation of dewetting (a transition from layer(s) to islands) of molecular deposits in many of these systems. Dewetting is a much studied phenomenon in the formation of polymer and liquid films, but its observation in thin films of the 'small' molecules typical of organic electronics requires additional consideration of the structure of the interface between the molecular film and the substrate. This review covers some key concepts related to dewetting and molecular film growth. In particular, the origins of different growth modes and the thickness dependent interactions which give rise to dewetting are discussed in terms of surface energies and the disjoining pressure. Characteristics of molecular systems which may lead to these conditions, including the formation of metastable interface structures and commensurate-incommensurate phase transitions, are also discussed. Brief descriptions of some experimental techniques which have been used to study molecular dewetting are given as well. Examples of molecule-on-insulator systems which undergo dewetting are described in some detail, specifically perylene derivatives on alkali halides, C(60) on alkali halides, and the technologically important system of pentacene on SiO(2). These examples point to some possible predicting factors for the occurrence of dewetting, most importantly the formation of an interface layer which differs from the bulk crystal structure.

  9. Phylogenetic molecular function annotation

    International Nuclear Information System (INIS)

    Engelhardt, Barbara E; Jordan, Michael I; Repo, Susanna T; Brenner, Steven E

    2009-01-01

    It is now easier to discover thousands of protein sequences in a new microbial genome than it is to biochemically characterize the specific activity of a single protein of unknown function. The molecular functions of protein sequences have typically been predicted using homology-based computational methods, which rely on the principle that homologous proteins share a similar function. However, some protein families include groups of proteins with different molecular functions. A phylogenetic approach for predicting molecular function (sometimes called 'phylogenomics') is an effective means to predict protein molecular function. These methods incorporate functional evidence from all members of a family that have functional characterizations using the evolutionary history of the protein family to make robust predictions for the uncharacterized proteins. However, they are often difficult to apply on a genome-wide scale because of the time-consuming step of reconstructing the phylogenies of each protein to be annotated. Our automated approach for function annotation using phylogeny, the SIFTER (Statistical Inference of Function Through Evolutionary Relationships) methodology, uses a statistical graphical model to compute the probabilities of molecular functions for unannotated proteins. Our benchmark tests showed that SIFTER provides accurate functional predictions on various protein families, outperforming other available methods.

  10. Molecular MR imaging

    International Nuclear Information System (INIS)

    Fleige, G.; Hamm, B.

    2000-01-01

    Basic medicobiological research in recent years has made rapid advances in the functional understanding of normal and pathological processes down to the molecular level. At the same time, various imaging modalities have developed from the depiction of organs to approaching the depiction of the cellular level and are about to make the visualization of molecular processes an established procedure. Besides other modalities like PET and near-infrared fluorescence, MR imaging offers some promising options for molecular imaging as well as some applications that have already been tested such as the visualization of enzyme activity, the depiction of the expression of certain genes, the visualization of surface receptors, or the specific demonstration of cells involved in the body's immune response. A major advantage of molecular magnetic resonance imaging (mMRI) over other more sensitive modalities is its high spatial resolution. However, the establishment of mMRI crucially relies on further improvements in resolution and the development of molecular markers for improving its sensitivity and specificity. The state of the art of mMRI is presented by giving a survey of the literature on experimental studies and reporting the results our study group obtained during investigation on gliomas. (orig.) [de

  11. Molecularly targeted therapeutic radiopharmaceuticals

    International Nuclear Information System (INIS)

    Saw, M.M.

    2007-01-01

    Full text: It is generally agreed that current focus of nuclear medicine development should be on molecular imaging and therapy. Though, the widespread use of the terminology 'molecular imaging' is quite recent, nuclear medicine has used molecular imaging techniques for more than 20 years ago. A variety of radiopharmaceuticals have been introduced for the internal therapy of malignant and inflammatory lesions in nuclear medicine. In the field of bio/medical imaging, nuclear medicine is one of the disciplines which has the privilege of organized and well developed chemistry/ pharmacy section; radio-chemistry/radiopharmacy. Fundamental principles have been developed more than 40 years ago and advanced research is going well into postgenomic era. The genomic revolution and dramatically increased insight in the molecular mechanisms underlying pathology have led to paradigm shift in drug development. Likewise does in the nuclear medicine. Here, the author will present current clinical and pre-clinical therapeutic radiopharmaceuticals based on molecular targets such as membrane-bound receptors, enzymes, nucleic acids, sodium iodide symporter, etc, in correlation with fundamentals of radiopharmacy. (author)

  12. Molecular characterization of rye cultivars

    Directory of Open Access Journals (Sweden)

    Želmíra Balážová

    2016-01-01

    Full Text Available 14.00 The results of molecular analysis of 45 rye taxa (Secale cereale L. represented by agricultural varieties originated from Central Europe and the Union of Soviet Socialist Republics (SUN are presented. The genetic diversity of rye cultivars by 6 SSR markers was evaluated. Six specific microsatellite primer pairs produced 58 polymorphic alleles with an average of 9.7 alleles per locus. The number of alleles ranged from 6 (SCM2 to 14 (SCM86. Genetic polymorphism was characterized based on diversity index (DI, probability of identity (PI and polymorphic information content (PIC. The diversity index (DI of SSR markers ranged from 0.5478 (SCM2 to 0.887 (SCM86 with an average of 0.778. The lowest value of polymorphic information content was recorded for SCM2 (0.484 and the highest value for SCM86 (0.885 of PIC was detected in SCM86 with an average of 0.760.The dendrogram of genetic similarity was constructed, based on UPGMA algorithm. The hierarchical cluster analysis divided rye genotypes into 4 main clusters. The first cluster of 14 genotypes was subdivided in two subclusters (1a and 1b where 50% of genotypes were Czechoslovak origin. The second cluster contained four genotypes were three (75% of them had Czech or Czechoslovak origin. In the third subcluster separated three rye genotypes of different origin. The rest (24 of rye genotypes in the fourth cluster were divided into two subclusters (4a and 4b where clearly separated group of Polish (4aa and Czech and Czechoslovak (4ab genotypes. Two genotypes of 4aa subcluster (Wojcieszyckie and Dankowskie Nowe from Poland were genetically the closest. In the dendrogram alle genotypes were differentiated and clustering partially reflects geographic origin of studied rye genotypes. In this experiment, SSRs markers proved to be a high informative and usefull tool in genetic diversity research for the distinguishing and characterization of close related varieties. Normal 0 21 false false false CS JA X-NONE

  13. Detailed calculation of low-energy positron scattering by the hydrogen molecular ion

    International Nuclear Information System (INIS)

    Armour, E.A.G.; Carr, J.M.; Franklin, C.P.

    1996-01-01

    Detailed calculations are made using the Kohn method of positron scattering by the hydrogen molecular ion below the positronium formation threshold at 9.45 eV. Phase shifts from the two-centre Coulomb value are obtained for the lowest partial wave of Σ g + symmetry using a very flexible trial function containing a large number of short-range correlation functions. The convergence of the results with respect to both the linear and non-linear parameters is explored. (author)

  14. Hydrogen atom and the H+2 and HeH++ molecular ions inside prolate spheroidal boxes

    International Nuclear Information System (INIS)

    Ley-Koo, E.; Cruz, S.A.

    1981-01-01

    We formulate the exact solution of the Schroedinger equation for systems of one electron in the Coulomb field of one or two fixed nuclei at the foci inside prolate spheroidal boxes. Numerical results are obtained for the energy eigenvalues and eigenfunctions of the lowest states of the hydrogen atom and the H + 2 and HeH ++ molecular ions for boxes of different sizes and eccentricities. We also evaluate the hyperfine splitting of atomic hydrogen and of H + 2

  15. Destruction of fast H(2S) atoms in collisions with neon, krypton, xenon, and molecular hydrogen

    International Nuclear Information System (INIS)

    Roussel, F.; Pradel, P.; Spiess, G.

    1977-01-01

    Measurements are reported for the total quenching of metastable hydrogen atoms by neon, krypton, xenon, and molecular hydrogen, in the energy range 0.052--3 keV. The cross sections are found to be on the order of 5 x 10 -15 cm 2 at the lowest energies, and decrease to approximately 2 x 10 -15 cm 2 at the highest energies. The data at low energy are analyzed using a simple theoretical model

  16. Evolutionary molecular medicine.

    Science.gov (United States)

    Nesse, Randolph M; Ganten, Detlev; Gregory, T Ryan; Omenn, Gilbert S

    2012-05-01

    Evolution has long provided a foundation for population genetics, but some major advances in evolutionary biology from the twentieth century that provide foundations for evolutionary medicine are only now being applied in molecular medicine. They include the need for both proximate and evolutionary explanations, kin selection, evolutionary models for cooperation, competition between alleles, co-evolution, and new strategies for tracing phylogenies and identifying signals of selection. Recent advances in genomics are transforming evolutionary biology in ways that create even more opportunities for progress at its interfaces with genetics, medicine, and public health. This article reviews 15 evolutionary principles and their applications in molecular medicine in hopes that readers will use them and related principles to speed the development of evolutionary molecular medicine.

  17. [Molecular techniques in mycology].

    Science.gov (United States)

    Rodríguez-Tudela, Juan Luis; Cuesta, Isabel; Gómez-López, Alicia; Alastruey-Izquierdo, Ana; Bernal-Martínez, Leticia; Cuenca-Estrella, Manuel

    2008-11-01

    An increasing number of molecular techniques for the diagnosis of fungal infections have been developed in the last few years, due to the growing prevalence of mycoses and the length of time required for diagnosis when classical microbiological methods are used. These methods are designed to resolve the following aspects of mycological diagnosis: a) Identification of fungi to species level by means of sequencing relevant taxonomic targets; b) early clinical diagnosis of invasive fungal infections; c) detection of molecular mechanisms of resistance to antifungal agents; and d) molecular typing of fungi. Currently, these methods are restricted to highly developed laboratories. However, some of these techniques will probably be available in daily clinical practice in the near future.

  18. Theoretical Molecular Biophysics

    CERN Document Server

    Scherer, Philipp

    2010-01-01

    "Theoretical Molecular Biophysics" is an advanced study book for students, shortly before or after completing undergraduate studies, in physics, chemistry or biology. It provides the tools for an understanding of elementary processes in biology, such as photosynthesis on a molecular level. A basic knowledge in mechanics, electrostatics, quantum theory and statistical physics is desirable. The reader will be exposed to basic concepts in modern biophysics such as entropic forces, phase separation, potentials of mean force, proton and electron transfer, heterogeneous reactions coherent and incoherent energy transfer as well as molecular motors. Basic concepts such as phase transitions of biopolymers, electrostatics, protonation equilibria, ion transport, radiationless transitions as well as energy- and electron transfer are discussed within the frame of simple models.

  19. Molecular Diagnosis of Tuberculosis.

    Science.gov (United States)

    Nurwidya, Fariz; Handayani, Diah; Burhan, Erlina; Yunus, Faisal

    2018-01-01

    Tuberculosis (TB) is one of the leading causes of adult death in the Asia-Pacific Region, including Indonesia. As an infectious disease caused by Mycobacterium tuberculosis (MTB), TB remains a major public health issue especially in developing nations due to the lack of adequate diagnostic testing facilities. Diagnosis of TB has entered an era of molecular detection that provides faster and more cost-effective methods to diagnose and confirm drug resistance in TB cases, meanwhile, diagnosis by conventional culture systems requires several weeks. New advances in the molecular detection of TB, including the faster and simpler nucleic acid amplification test (NAAT) and whole-genome sequencing (WGS), have resulted in a shorter time for diagnosis and, therefore, faster TB treatments. In this review, we explored the current findings on molecular diagnosis of TB and drug-resistant TB to see how this advancement could be integrated into public health systems in order to control TB.

  20. Synergetics of molecular systems

    CERN Document Server

    Lupichev, Lev N; Kadantsev, Vasiliy N

    2014-01-01

    Synergetics is the quantitative study of multicomponent systems that exhibit nonlinear dynamics and cooperativity. This book specifically considers basic models of the nonlinear dynamics of molecular systems and discusses relevant applications in biological physics and the polymer sciences.Emphasis is placed on specific solutions to the dynamical equations that correspond to the coherent formation of spatial-temporal structures, such as solitons, kinks and breathers, in particular. The emergence of these patterns in molecular structures provides a variety of information on their structural pro

  1. Molecular environmental geochemistry

    Science.gov (United States)

    O'Day, Peggy A.

    1999-05-01

    The chemistry, mobility, and bioavailability of contaminant species in the natural environment are controlled by reactions that occur in and among solid, aqueous, and gas phases. These reactions are varied and complex, involving changes in chemical form and mass transfer among inorganic, organic, and biochemical species. The field of molecular environmental geochemistry seeks to apply spectroscopic and microscopic probes to the mechanistic understanding of environmentally relevant chemical processes, particularly those involving contaminants and Earth materials. In general, empirical geochemical models have been shown to lack uniqueness and adequate predictive capability, even in relatively simple systems. Molecular geochemical tools, when coupled with macroscopic measurements, can provide the level of chemical detail required for the credible extrapolation of contaminant reactivity and bioavailability over ranges of temperature, pressure, and composition. This review focuses on recent advances in the understanding of molecular chemistry and reaction mechanisms at mineral surfaces and mineral-fluid interfaces spurred by the application of new spectroscopies and microscopies. These methods, such as synchrotron X-ray absorption and scattering techniques, vibrational and resonance spectroscopies, and scanning probe microscopies, provide direct chemical information that can elucidate molecular mechanisms, including element speciation, ligand coordination and oxidation state, structural arrangement and crystallinity on different scales, and physical morphology and topography of surfaces. Nonvacuum techniques that allow examination of reactions in situ (i.e., with water or fluids present) and in real time provide direct links between molecular structure and reactivity and measurements of kinetic rates or thermodynamic properties. Applications of these diverse probes to laboratory model systems have provided fundamental insight into inorganic and organic reactions at

  2. Molecular cardiovascular imaging

    International Nuclear Information System (INIS)

    Schaefers, M.

    2007-01-01

    Although huge and long-lasting research efforts have been spent on the development of new diagnostic techniques investigating cardiovascular diseases, still fundamental challenges exist; the main challenge being the diagnosis of a suspected or known coronary artery disease or its consequences (myocardial infarction, heart failure etc.). Beside morphological techniques, functional imaging modalities are available in clinical diagnostic algorithms, whereas molecular cardiovascular imaging techniques are still under development. This review summarizes clinical-diagnostical challenges of modern cardiovascular medicine as well as the potential of new molecular imaging techniques to face these. (orig.)

  3. Targeted molecular imaging

    International Nuclear Information System (INIS)

    Kim, E. Edmund

    2003-01-01

    Molecular imaging aims to visualize the cellular and molecular processes occurring in living tissues, and for the imaging of specific molecules in vivo, the development of reporter probes and dedicated imaging equipment is most important. Reporter genes can be used to monitor the delivery and magnitude of therapeutic gene transfer, and the time variation involved. Imaging technologies such as micro-PET, SPECT, MRI and CT, as well as optical imaging systems, are able to non-invasively detect, measure, and report the simultaneous expression of multiple meaningful genes. It is believed that recent advances in reporter probes, imaging technologies and gene transfer strategies will enhance the effectiveness of gene therapy trials

  4. Substructured multibody molecular dynamics.

    Energy Technology Data Exchange (ETDEWEB)

    Grest, Gary Stephen; Stevens, Mark Jackson; Plimpton, Steven James; Woolf, Thomas B. (Johns Hopkins University, Baltimore, MD); Lehoucq, Richard B.; Crozier, Paul Stewart; Ismail, Ahmed E.; Mukherjee, Rudranarayan M. (Rensselaer Polytechnic Institute, Troy, NY); Draganescu, Andrei I.

    2006-11-01

    We have enhanced our parallel molecular dynamics (MD) simulation software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator, lammps.sandia.gov) to include many new features for accelerated simulation including articulated rigid body dynamics via coupling to the Rensselaer Polytechnic Institute code POEMS (Parallelizable Open-source Efficient Multibody Software). We use new features of the LAMMPS software package to investigate rhodopsin photoisomerization, and water model surface tension and capillary waves at the vapor-liquid interface. Finally, we motivate the recipes of MD for practitioners and researchers in numerical analysis and computational mechanics.

  5. Open source molecular modeling.

    Science.gov (United States)

    Pirhadi, Somayeh; Sunseri, Jocelyn; Koes, David Ryan

    2016-09-01

    The success of molecular modeling and computational chemistry efforts are, by definition, dependent on quality software applications. Open source software development provides many advantages to users of modeling applications, not the least of which is that the software is free and completely extendable. In this review we categorize, enumerate, and describe available open source software packages for molecular modeling and computational chemistry. An updated online version of this catalog can be found at https://opensourcemolecularmodeling.github.io. Copyright © 2016 The Author(s). Published by Elsevier Inc. All rights reserved.

  6. Molecular epidemiology of Blastocystis

    Directory of Open Access Journals (Sweden)

    Fadime Eroğlu

    2015-12-01

    Full Text Available Blastocystis pathogenicity and classification was newly illuminated with molecular genetic studies and recently the parasite was found in the focus of many researchers. Several molecular methods such as; polymerase chain reaction (PCR, PCR-restriction fragment length polymorphism, random amplified polymorphic DNA, real-time polymerase chain reaction and DNA sequencing analyses can be used in genotyping of Blastocystis. Blastocystis parasites may cause diarrhea, abdominal pain, bloating, gas, irritability, anorexia, cramps, vomiting, dehydration, insomnia, nausea, loss of appetite, weight loss, fatigue symptoms and also could be asymptomatic cases. In this review, it was aimed to summarize the associations between Blastocystis subtypes and pathogenicity.

  7. Valency and molecular structure

    CERN Document Server

    Cartmell, E

    1977-01-01

    Valency and Molecular Structure, Fourth Edition provides a comprehensive historical background and experimental foundations of theories and methods relating to valency and molecular structures. In this edition, the chapter on Bohr theory has been removed while some sections, such as structures of crystalline solids, have been expanded. Details of structures have also been revised and extended using the best available values for bond lengths and bond angles. Recent developments are mostly noted in the chapter on complex compounds, while a new chapter has been added to serve as an introduction t

  8. Ionic and Molecular Liquids

    DEFF Research Database (Denmark)

    Chaban, Vitaly V.; Prezhdo, Oleg

    2013-01-01

    Because of their outstanding versatility, room-temperature ionic liquids (RTILs) are utilized in an ever increasing number of novel and fascinating applications, making them the Holy Grail of modern materials science. In this Perspective, we address the fundamental research and prospective...... applications of RTILs in combination with molecular liquids, concentrating on three significant areas: (1) the use of molecular liquids to decrease the viscosity of RTILs; (2) the role of RTIL micelle formation in water and organic solvents; and (3) the ability of RTILs to adsorb pollutant gases. Current...

  9. Molecular confocal laser endomicroscopy

    DEFF Research Database (Denmark)

    Karstensen, John Gásdal; Klausen, Pia Helene; Saftoiu, Adrian

    2014-01-01

    While flexible endoscopy is essential for macroscopic evaluation, confocal laser endomicroscopy (CLE) has recently emerged as an endoscopic method enabling visualization at a cellular level. Two systems are currently available, one based on miniprobes that can be inserted via a conventional...... during on-going endoscopy), a novel world of molecular evaluation opens up. The method of molecular CLE could potentially be used for estimating the expression of important receptors in carcinomas, subsequently resulting in immediate individualization of treatment regimens, but also for improving...

  10. Molecular theory of capillarity

    CERN Document Server

    Rowlinson, J S

    2002-01-01

    History of thought on molecular origins of surface phenomena offers a critical and detailed examination and assessment of modern theories, focusing on statistical mechanics and application of results in mean-field approximation to model systems. Emphasis on liquid-gas surface, with a focus on liquid-liquid surfaces in the final chapters. 1989 edition.

  11. Reviews: The Molecular Animator.

    Science.gov (United States)

    Journal of Chemical Education, 1987

    1987-01-01

    Provided is a review of a chemical software package. The package makes possible an instructional technique that is not effective by any other means, namely the ability to view molecular shapes in three dimensions. The program can be used with either IBM or Apple hardware. (RH)

  12. [Towards a molecular psychiatry].

    Science.gov (United States)

    de la Fuente, J R

    1988-06-01

    Recent research data from psychopharmacology, brain imaging and molecular genetics support the notion of a new psychiatric frontier: that of molecular psychiatry. Identification of different subtypes of neurotransmitter receptors and their changes in density and sensitivity in response to endogenous ligands and/or psychotropic drugs may account for the clinical expression of various behavioral phenomena, including some psychiatric disorders. Brain imaging, in particular positron-emission tomographic evaluations, are likely to change psychiatric nosology. New diagnostic elements derived from these scanners will allow to associate psychotic states to neuroreceptor changes. Molecular genetics has shown that bipolar affective disorder can be caused by a single gene. A strong linkage seems to exist between a gene locus on chromosome 11 and bipolar illness. An amyloid gene located on chromosome 21 has also been shown to be strongly related to familial Alzheimer's disease. While genetic heterogeneity limits the screening value of these findings, the powerful techniques of molecular biology have entered the field of psychiatry. Ethical issues regarding DNA immortality, gene cloning and gene therapy will strengthen this relationship.

  13. Molecular studies of achondroplasia

    Directory of Open Access Journals (Sweden)

    Nahar Risha

    2009-01-01

    Full Text Available Background: Achondroplasia (ACH is the most frequent form of short-limbed dwarfi sm, caused by mutations in the FGFR3 gene. It follows an autosomal dominant inheritance, though most cases are sporadic. The molecular techniques are the only available methods to confi rm the diagnosis of a skeletal dysplasia. Clinical and radiological features are only suggestive and not confi rmatory. The present study was conducted to fi nd out how often the clinical diagnosis of achondroplasia is verifi ed on molecular studies. Materials and Methods: From 1998 through 2007, we carried out molecular analysis for the two common mutations in the FGFR3 gene in 130 cases clinically suspected to have ACH. Results: A diagnostic mutation was identifi ed in 53 (40.8% cases. The common mutation (1138G>A was present in 50 (94.7% of the positive cases, while the rare 1138 G>C substitution was found in three (5.3%. Conclusion: This study shows that confi rmation of clinical diagnosis of ACH by molecular genetic testing is essential to distinguish it from other skeletal dysplasias, to plan therapeutic options, and to offer genetic counseling. Management (medical and surgical in patients confi rmed to have ACH, is briefl y discussed.

  14. Molecular diagnosis and immunotherapy.

    Science.gov (United States)

    Sastre, Joaquín; Sastre-Ibañez, Marina

    2016-12-01

    To describe recent insights into how molecular diagnosis can improve indication and selection of suitable allergens for specific immunotherapy and increase the safety of this therapy. As specific allergen immunotherapy targets specific allergens, identification of the disease-eliciting allergen is a prerequisite for accurate prescription of treatment. In areas of complex sensitization to aeroallergens or in cases of hymenoptera venom allergy, the use of molecular diagnosis has demonstrated that it may lead to a change in indication and selection of allergens for immunotherapy in a large proportion of patients when compared with diagnosis based on skin prick testing and/or specific IgE determination with commercial extracts. These changes in immunotherapy prescription aided by molecular diagnosis have been demonstrated to be cost-effective in some scenarios. Certain patterns of sensitization to grass or olive pollen and bee allergens may identify patients with higher risk of adverse reaction during immunotherapy. Molecular diagnosis, when used with other tools and patients' clinical records, can help clinicians better to select the most appropriate patients and allergens for specific immunotherapy and, in some cases, predict the risk of adverse reactions. The pattern of sensitization to allergens could potentially predict the efficacy of allergen immunotherapy provided that these immunotherapy products contain a sufficient amount of these allergens. Nevertheless, multiplex assay remains a third-level approach, not to be used as screening method in current practice.

  15. Isotopes in molecular biology

    International Nuclear Information System (INIS)

    Goldfarb, P.S.G.

    1988-01-01

    The use of radioisotopes in molecular biology, with particular reference to the structure and functions of DNA, RNA and the cellular synthesis of proteins, is discussed. The use of labelled DNA and RNA in diagnostic techniques is presented. (U.K.)

  16. Biophysics of molecular gastronomy.

    Science.gov (United States)

    Brenner, Michael P; Sörensen, Pia M

    2015-03-26

    Chefs and scientists exploring biophysical processes have given rise to molecular gastronomy. In this Commentary, we describe how a scientific understanding of recipes and techniques facilitates the development of new textures and expands the flavor palette. The new dishes that result engage our senses in unexpected ways. PAPERCLIP. Copyright © 2015 Elsevier Inc. All rights reserved.

  17. Molecular gastronomy in Spain

    DEFF Research Database (Denmark)

    García-Segovia, P.; Garrido, M. D.; Vercet, A.

    2014-01-01

    Beyond the overwhelming international success of Ferrán Adria, Spain has been one of the countries with a more active implication in molecular gastronomy as a scientific discipline but also in the use of ingredients, technologies, and equipment from the scientific and technological universe...... with scientists for facing the future of Spanish gastronomy....

  18. Molecular Mechanisms of Preeclampsia

    Directory of Open Access Journals (Sweden)

    N. Vitoratos

    2012-01-01

    Full Text Available Preeclampsia is one of the leading causes of maternal morbidity/mortality. The pathogenesis of preeclampsia is still under investigation. The aim of this paper is to present the molecular mechanisms implicating in the pathway leading to preeclampsia.

  19. Molecular MR Imaging Probes

    OpenAIRE

    MAHMOOD, UMAR; JOSEPHSON, LEE

    2005-01-01

    Magnetic resonance imaging (MRI) has been successfully applied to many of the applications of molecular imaging. This review discusses by example some of the advances in areas such as multimodality MR-optical agents, receptor imaging, apoptosis imaging, angiogenesis imaging, noninvasive cell tracking, and imaging of MR marker genes.

  20. Molecular dynamics for fermions

    International Nuclear Information System (INIS)

    Feldmeier, H.; Schnack, J.

    2000-02-01

    The time-dependent variational principle for many-body trial states is used to discuss the relation between the approaches of different molecular dynamics models to describe indistinguishable fermions. Early attempts to include effects of the Pauli principle by means of nonlocal potentials as well as more recent models which work with antisymmetrized many-body states are reviewed under these premises. (orig.)