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Sample records for theoretical chemistry

  1. Theoretical chemistry periodicities in chemistry and biology

    CERN Document Server

    Eyring, Henry

    1978-01-01

    Theoretical Chemistry: Periodicities in Chemistry and Biology, Volume 4 covers the aspects of theoretical chemistry. The book discusses the stably rotating patterns of reaction and diffusion; the chemistry of inorganic systems exhibiting nonmonotonic behavior; and population cycles. The text also describes the mathematical modeling of excitable media in neurobiology and chemistry; oscillating enzyme reactions; and oscillatory properties and excitability of the heart cell membrane. Selected topics from the theory of physico-chemical instabilities are also encompassed. Chemists, mechanical engin

  2. Theoretical chemistry advances and perspectives

    CERN Document Server

    Eyring, Henry

    1977-01-01

    Theoretical Chemistry: Advances and Perspectives, Volume 2 covers all aspects of theoretical chemistry.This book reviews the techniques that have been proven successful in the study of interatomic potentials in order to describe the interactions between complex molecules. The ground state properties of the interacting electron gas when a magnetic field is present are also elaborated, followed by a discussion on the Gellman-Brueckner-Macke theory of the correlation energy that has applications in atomic and molecular systems.This volume considers the instability of the Hartree-Fock ground state

  3. Eighteenth annual West Coast theoretical chemistry conference

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-05-01

    Abstracts are presented from the eighteenth annual west coast theoretical chemistry conference. Topics include molecular simulations; quasiclassical simulations of reactions; photodissociation reactions; molecular dynamics;interface studies; electronic structure; and semiclassical methods of reactive systems.

  4. Science Academies' Refresher Course on Theoretical Chemistry

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 22; Issue 3. Science Academies' Refresher Course on Theoretical Chemistry. Information and Announcements Volume 22 Issue 3 March 2017 pp 329-329. Fulltext. Click here to view fulltext PDF. Permanent link:

  5. Theoretical chemistry in Belgium a topical collection from theoretical chemistry accounts

    CERN Document Server

    Champagne, Benoît; De Proft, Frank; Leyssens, Tom

    2014-01-01

    Readers of this volume can take a tour around the research locations in Belgium which are active in theoretical and computational chemistry. Selected researchers from Belgium present research highlights of their work. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

  6. Modern trends in theoretical radiation chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Pikaev, A.K.

    1985-05-01

    In this report on all the aspects of modern theoretical radiation chamistry, attention is focused on the formation of the primary radiolysis products and their subsequent reactions, i.e., to the physicochemical and partly the chemical steps of the interaction of ionizing radiation with the substance. Moreover, briefly discussed are some questions of the use of the achievements in radiation chemistry. Further, peculiarities of the physical step of interaction of ionizing radiation with matter are outlined.

  7. Mathematical challenges from theoretical/computational chemistry

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-12-31

    The committee believes that this report has relevance and potentially valuable suggestions for a wide range of readers. Target audiences include: graduate departments in the mathematical and chemical sciences; federal and private agencies that fund research in the mathematical and chemical sciences; selected industrial and government research and development laboratories; developers of software and hardware for computational chemistry; and selected individual researchers. Chapter 2 of this report covers some history of computational chemistry for the nonspecialist, while Chapter 3 illustrates the fruits of some past successful cross-fertilization between mathematical scientists and computational/theoretical chemists. In Chapter 4 the committee has assembled a representative, but not exhaustive, survey of research opportunities. Most of these are descriptions of important open problems in computational/theoretical chemistry that could gain much from the efforts of innovative mathematical scientists, written so as to be accessible introductions to the nonspecialist. Chapter 5 is an assessment, necessarily subjective, of cultural differences that must be overcome if collaborative work is to be encouraged between the mathematical and the chemical communities. Finally, the report ends with a brief list of conclusions and recommendations that, if followed, could promote accelerated progress at this interface. Recognizing that bothersome language issues can inhibit prospects for collaborative research at the interface between distinctive disciplines, the committee has attempted throughout to maintain an accessible style, in part by using illustrative boxes, and has included at the end of the report a glossary of technical terms that may be familiar to only a subset of the target audiences listed above.

  8. Gregory S. Ezra a festschrift from theoretical chemistry accounts

    CERN Document Server

    Keshavamurthy, Srihari

    2015-01-01

    In this Festschrift dedicated to the 60th birthday of Gregory S. Ezra, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.

  9. Marco Antonio Chaer Nascimento a festschrift from theoretical chemistry accounts

    CERN Document Server

    Ornellas, Fernando R

    2014-01-01

    In this Festschrift dedicated to the 65th birthday of Marco Antonio Chaer Nascimento, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

  10. Superheavy Elements Challenge Experimental and Theoretical Chemistry

    CERN Document Server

    Zvára, I

    2003-01-01

    When reflecting on the story of superheavy elements, the an experimenter, acknowledges the role, which the predictions of nuclear and chemical theories have played in ongoing studies. Today, the problems of major interest for experimental chemistry are the studies of elements 112 and 114 including their chemical identification. Advanced quantum chemistry calculations of atoms and molecules would be of much help. First experiments with element 112 evidence that the metal is much more volatile and inert than mercury.

  11. Impact of Theoretical Chemistry on Chemical and Biological Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 19; Issue 4. Impact of Theoretical Chemistry on Chemical and Biological Sciences: Chemistry Nobel Prize – 2013. Saraswathi Vishveshwara. General Article Volume 19 Issue 4 April 2014 pp 347-367 ...

  12. Impact of Theoretical Chemistry on Chemical and Biological Sciences

    Indian Academy of Sciences (India)

    IAS Admin

    tackle the analytically un-solvable complex equations. To name a ... functioningof chemical and biological systems. Theoretical- computational chemistry during the last fifty years has opened up new avenuestoexplorethe molecular states ...... the life-time achievements of the three scientists – Martin Karplus,. Michel Levitt ...

  13. Special Issue on Theoretical Chemistry/Chemical Dynamics

    Indian Academy of Sciences (India)

    2017-07-02

    Jul 2, 2017 ... This month's issue of the Journal of Chemical Sciences honours Professor Charusita Chakravarty, who has made immeasurable contributions to theoretical chemistry and chemical dynamics. The editors Biman Bagchi (FASc, FNA, FTWAS; Indian Institute of Science, Bangalore, India), David Clary (FRS; ...

  14. Concepts and methods in modern theoretical chemistry statistical mechanics

    CERN Document Server

    Ghosh, Swapan Kumar

    2013-01-01

    Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics, the second book in a two-volume set, focuses on the dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict chemical dynamics. This book covers a wide range of subjects, including discussions on the following topics: Time-dependent DFT Quantum fluid dynamics (QF

  15. College Students Solving Chemistry Problems: A Theoretical Model of Expertise

    Science.gov (United States)

    Taasoobshirazi, Gita; Glynn, Shawn M.

    2009-01-01

    A model of expertise in chemistry problem solving was tested on undergraduate science majors enrolled in a chemistry course. The model was based on Anderson's "Adaptive Control of Thought-Rational" (ACT-R) theory. The model shows how conceptualization, self-efficacy, and strategy interact and contribute to the successful solution of quantitative,…

  16. Experimental and Theoretical Studies of Atmosphereic Inorganic Chlorine Chemistry

    Science.gov (United States)

    Sander, Stanley P.; Friedl, Randall R.

    1993-01-01

    Over the last five years substantial progress has been made in defining the realm of new chlorine chemistry in the polar stratosphere. Application of existing experimental techniques to potentially important chlorine-containing compounds has yielded quantitative kinetic and spectroscopic data as well as qualitative mechanistic insights into the relevant reactions.

  17. Concepts and methods in modern theoretical chemistry electronic structure and reactivity

    CERN Document Server

    Ghosh, Swapan Kumar

    2013-01-01

    Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity. This book covers a wide range of subjects, including discussions on the followi

  18. Quantum Mechanical Calculations in Collaborations with Experimental Chemistry: The Theoretical Organic Chemistry Perspective

    Science.gov (United States)

    Nguyen, Quynh Nhu Ngoc

    synthesized peptides, dynamic simulations were used to sample a large conformational space, generating diverse conformer libraries. Quantum mechanical calculations were then used to determine the relative energies between the conformers, and to compute theoretical NMR data, which were then compared to the experimental values, to determine the best match conformers. Hydropersulfides are commonly found among many mammalian systems, and has recently gained more interest due to their greater nucleophilicity and reducing capacity compared to the related thiols. A series of quantum mechanical calculations were performed for small sulfur-containing molecules in order to help understand these biological compounds. First part of this chapter explores the basics of chemical properties and reactivity of hydropersulfides. The later sections further discuss the redox component of RSSH in generation of the radical RSS, which was found to be unreactive in the presence of O 2 and NO. Modeling the formation of these natural products in the absence of the enzymes has many of its own limitation, but understanding the inherent reactivity of the substrates could be beneficial to future enzymatic studies. Density functional theory calculations of mechanism of caryolene featured one mechanism with a base-catalyzed deprotonation/reprotonation sequence, while the other higher-energy mechanism involved intramolecular proton transfer and a secondary carbocation minimum. This result suggested the role of the enzyme in helping to avoid the secondary carbocation. Both pathways bypassed the concerted suprafacial/suprafacial [2+2] cycloadditions, which were not in violation of orbital symmetry due to their asynchronicity. Quantum mechanical calculations were used to determine theoretical 1H and 13C chemical shifts, which were then compared to the experimental NMR data to assign relative configurations for isohirsut-1-ene, isohirsut-4-ene, and tsukubadiene, which were previously isolated from engineered

  19. Theoretical chemistry theory of scattering papers in honor of Henry Eyring

    CERN Document Server

    Henderson, Douglas W

    1981-01-01

    Theoretical Chemistry: Theory of Scattering: Papers in Honor of Henry Eyring, Volume 6, Part A covers the aspects of reactive and nonreactive scattering. The book discusses the applications of classical trajectory to reactive scattering and the accurate quantum calculations of reactive systems. The text also describes the fluctuations in chemically reacting systems, as well as the coupling of electronically adiabatic states in atomic and molecular collisions. Chemists, physicists, people involved in the study of the theory of scattering, and students taking related courses will find the book u

  20. Mono- and binuclear non-heme iron chemistry from a theoretical perspective

    Czech Academy of Sciences Publication Activity Database

    Rokob, T. A.; Chalupský, Jakub; Bím, Daniel; Andrikopoulos, Prokopis C.; Srnec, Martin; Rulíšek, Lubomír

    2016-01-01

    Roč. 21, 5/6 (2016), s. 619-644 ISSN 0949-8257 R&D Projects: GA ČR(CZ) GJ15-10279Y; GA ČR(CZ) GA14-31419S; GA ČR GA15-19143S Grant - others:COST(XE) CM1305 Institutional support: RVO:61388963 ; RVO:61388955 Keywords : non-heme iron * density functional theory * multireference methods * dioxygen activation * reactivity Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.894, year: 2016

  1. The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry.

    Science.gov (United States)

    Ramabhadran, Raghunath O; Raghavachari, Krishnan

    2014-12-16

    CONSPECTUS: Quantum chemistry and electronic structure theory have proven to be essential tools to the experimental chemist, in terms of both a priori predictions that pave the way for designing new experiments and rationalizing experimental observations a posteriori. Translating the well-established success of electronic structure theory in obtaining the structures and energies of small chemical systems to increasingly larger molecules is an exciting and ongoing central theme of research in quantum chemistry. However, the prohibitive computational scaling of highly accurate ab initio electronic structure methods poses a fundamental challenge to this research endeavor. This scenario necessitates an indirect fragment-based approach wherein a large molecule is divided into small fragments and is subsequently reassembled to compute its energy accurately. In our quest to further reduce the computational expense associated with the fragment-based methods and overall enhance the applicability of electronic structure methods to large molecules, we realized that the broad ideas involved in a different area, theoretical thermochemistry, are transferable to the area of fragment-based methods. This Account focuses on the effective merger of these two disparate frontiers in quantum chemistry and how new concepts inspired by theoretical thermochemistry significantly reduce the total number of electronic structure calculations needed to be performed as part of a fragment-based method without any appreciable loss of accuracy. Throughout, the generalized connectivity based hierarchy (CBH), which we developed to solve a long-standing problem in theoretical thermochemistry, serves as the linchpin in this merger. The accuracy of our method is based on two strong foundations: (a) the apt utilization of systematic and sophisticated error-canceling schemes via CBH that result in an optimal cutting scheme at any given level of fragmentation and (b) the use of a less expensive second

  2. How Did the Tree of Knowledge Get Its Blossom? The Rise of Physical and Theoretical Chemistry, with an Eye on Berlin and Leipzig.

    Science.gov (United States)

    Friedrich, Bretislav

    2016-04-25

    "Physical chemistry is not just a branch on but the blossom of the tree of knowledge," declared Ostwald, a most vocal advocate of his field, conceived as the basis for all of chemistry. This Essay describes the historical development of physical and theoretical chemistry with a focus on Berlin and Leipzig, its foremost centers in Germany. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. The physics and chemistry of dusty plasmas: A laboratory and theoretical investigation

    Science.gov (United States)

    Whipple, E. C.

    1986-01-01

    Theoretical work on dusty plasmas was conducted in three areas: collective effects in a dusty plasma, the role of dusty plasmas in cometary atmospheres, and the role of dusty plasmas in planetary atmospheres (particularly in the ring systems of the giant planets). Laboratory investigations consisted of studies of dust/plasma interactions and stimulated molecular excitation and infrared emission by charged dust grains. Also included is a list of current publications.

  4. Chemistry?!

    Indian Academy of Sciences (India)

    Chemistry is the science of matter and of its transformations, and life is its highest expression. It provides structures endowed with properties and develops processes for the synthesis of structures. It plays a primordial role in our understanding of material phe- nomena, in our capability to act upon them, to modify them, to.

  5. Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

    Science.gov (United States)

    Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

    2017-10-01

    A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

  6. A Festschrift in honor of Akira Imamura's 77th birthday, his recent retirement, and his many contributions to theoretical chemistry INTRODUCTION

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.; Aoki, Yuriko

    2011-01-01

    The Imamura Festschrift Issue of Theoretical Chemistry Accounts is a special multifocus international issue commemorating the 77th birthday of Professor Akira Imamura and his many contributions to the fields of theoretical chemistry, polymer science, molecular biophysics, chemical physics......, molecular electronics, and even molecular medicine and medical diagnostics, where the marriage between theory and experiment is very important to be able to fully understand, interpret, and utilize the wealth of new and exciting experimental data. The development of new and refined methods...... the world, including the one originally initiated/formed by Professor Imamura and Professor Janos Ladik at the Third International Congress of Quantum Chemistry (ICQC) in Kyoto, Japan. Through this network, Professor Imamura has been able to pass on a wealth of knowledge, expertise, and experience...

  7. Theoretical Chemistry and Electrochemistry

    Indian Academy of Sciences (India)

    Administrator

    chemical systems, mechanism of electrochemical crystallization, adsorption isotherms at electrode surfaces, many-body theory of chemisorption and electron transfer, models for surface roughness, nucleation and growth phenomena and theory of charge transfer proc- esses at semiconductor/electrolyte interfaces.

  8. Theoretical Chemistry Symposium 2006

    Indian Academy of Sciences (India)

    WINTEC

    Equilibrium & Non-equilibrium Processes in Condensed Phase, Chemo & Bioin- formatics and Modelling. We thank all the authors for their valuable contributions. We would like to express our sincere thanks to all the reviewers for their cooperation and timely help and Mr Senthil and Jaccob for their administrative help.

  9. Complex Roles of Solution Chemistry on Graphene Oxide Coagulation onto Titanium Dioxide: Batch Experiments, Spectroscopy Analysis and Theoretical Calculation.

    Science.gov (United States)

    Yu, Shujun; Wang, Xiangxue; Zhang, Rui; Yang, Tongtong; Ai, Yuejie; Wen, Tao; Huang, Wei; Hayat, Tasawar; Alsaedi, Ahmed; Wang, Xiangke

    2017-01-03

    Although graphene oxide (GO) has been used in multidisciplinary areas due to its excellent physicochemical properties, its environmental behavior and fate are still largely unclear. In this study, batch experiments, spectroscopy analysis and theoretical calculations were addressed to promote a more comprehensive understanding toward the coagulation behavior of GO onto TiO2 under various environmental conditions (pH, co-existing ions, temperature, etc.). The results indicated that neutral pH was beneficial to the removal of GO due to the electrostatic interaction. The presence of cations accelerated GO coagulation significantly owing to the influence of electrical double layer compression. On the contrary, the presence of anions improved the stability of GO primarily because of electrostatic repulsion and steric hindrance. Results of XRD, FTIR and XPS analysis indicated that the coagulation of GO on TiO2 was mainly dominated by electrostatic interactions and hydrogen bonds, which were further evidenced by DFT calculations. The high binding energy further indicated the stability of GO + TiO2 system, suggesting that TiO2 can be used as an effective coagulant for the efficient elimination and coagulation of GO from aqueous solutions. These findings might likely lead to a better understanding of the migration and transformation of carbon nanomaterials in the natural environment.

  10. The chemistry and preparation of tantalum complexes with 2,3-dihydroxy benzoic acid: Experimental and theoretical investigation

    Science.gov (United States)

    Hatzipanayioti, Despina; Kontotheodorou, Konstantinos

    2011-03-01

    The effect of 2,3-dihydroxybenzoic acid (2,3DHBA, pyrocatechuic acid) on the chloro-alkoxo-species [TaCl 5- x(OMe) x], formed by dissolving TaCl 5 in MeOH, has been studied. The coordination of 2,3DHBA-H 2- on Ta (V) replacing MeO-terminal groups was monitored via NMR spectroscopy. The yellow solid 1 was isolated from the mixture of TaCl 5, with neutral 2,3-DHBA, in MeOH. From this solid the elemental (C, H and Ta), the thermogravimetric analyses, the IR, NMR, ESR and electronic spectra support the formula Ta 2(2,3DHBA) 2(O) 2Cl 4(MeO) 4. The ESR spectrum of solid 1, at 4.2 K, shows a half-field signal apart from a multiline signal around g = 2, supporting evidence for semiquinone and Ta (IV) presence. The occurrence of superoxide radical, in the low temperature of ESR spectrum recording, cannot be ruled out. By heating the solid 1 at 500 °C, an oxide phase showing porous character (SEM) and retaining CO 2 (IR), is evident. Solid 1 heated at 900 °C, leads to the formation of β-Ta 2O 5 orthorhombic phase, as the XRD pattern indicates. The hydrolytic process of solid 1, in aqueous solutions, has been studied; the presence of paramagnetic species generated in situ upon addition of base and the consequent degradative process of 2,3-DHBA, under aerobic conditions is obvious. In order to gain information for the structure of solid 1, DFT calculations have been performed for some theoretical models, based on the empirical formula of solid 1. The calculated structural and spectroscopic parameters have been correlated to experimental results. The energy optimized structures may give an idea about the way of MeCl and MeOMe formation as well some possible intermediates of the hydrolytic mechanism.

  11. Information technology in chemistry research and education: Part I. Ab initio studies on the hydrolysis of aromatic diazonium ions. Part II. Theoretical study and molecular modeling of non-covalent interactions. Part III. Applying information technology in chemistry education

    Science.gov (United States)

    Wu, Zhengyu

    Part I of this dissertation studies the bonding in chemical reactions, while Part II studies the bonding related to inter- and intra-molecular interactions. Part III studies the application of IT technology in chemistry education. Part I of this dissertation (chapter 1 and chapter 2) focuses on the theoretical studies on the mechanism of the hydrolysis reactions of benzenediazonium ion and guaninediazonium ion. The major conclusion is that in hydrolysis reactions the "unimolecular mechanism" actually has to involve the reacting solvent molecule. Therefore, the unimolecular pathway can only serve as a conceptual model but will not happen in the reality. Chapter I concludes that the hydrolysis reaction of benzenediazonium ion takes the direct SN2Ar mechanism via a transition state but without going through a pre-coordination complex. Chapter 2 concludes that the formation of xanthine from the dediazoniation reaction of guaninediazonium ion in water takes the SN2Ar pathway without a transition state. And oxanine might come from an intermediate formed by the bimolecular deprotonation of the H atom on N3 of guaninediazonium ion synchronized with the pyrimidine ring opening reaction. Part II of this dissertation includes chapters 3, 4, and 5. Chapter 3 studies the quadrupole moment of benzene and quadrupole-quadrupole interactions. We concluded that the quadrupole-quadrupole interaction is important in the arene-arene interactions. Our study shows the most stable structure of benzene dimer is the point-to-face T-shaped structure. Chapter 4 studies the intermolecular interactions that result in the disorder of the crystal of 4-Chloroacetophenone-(4-methoxyphenylethylidene). We analyzed all the nearest neighbor interactions within that crystal and found that the crystal structure is determined by its thermo-dynamical properties. Our calculation perfectly reproduced the percentage of parallel-alignment of the crystal. Part III of this dissertation is focused on the

  12. Radiation Chemistry

    Science.gov (United States)

    Wojnárovits, L.

    Ionizing radiation causes chemical changes in the molecules of the interacting medium. The initial molecules change to new molecules, resulting in changes of the physical, chemical, and eventually biological properties of the material. For instance, water decomposes to its elements H2 and O2. In polymers, degradation and crosslinking take place. In biopolymers, e.g., DNS strand breaks and other alterations occur. Such changes are to be avoided in some cases (radiation protection), however, in other cases they are used for technological purposes (radiation processing). This chapter introduces radiation chemistry by discussing the sources of ionizing radiation (radionuclide sources, machine sources), absorption of radiation energy, techniques used in radiation chemistry research, and methods of absorbed energy (absorbed dose) measurements. Radiation chemistry of different classes of inorganic (water and aqueous solutions, inorganic solids, ionic liquids (ILs)) and organic substances (hydrocarbons, halogenated compounds, polymers, and biomolecules) is discussed in concise form together with theoretical and experimental backgrounds. An essential part of the chapter is the introduction of radiation processing technologies in the fields of polymer chemistry, food processing, and sterilization. The application of radiation chemistry to nuclear technology and to protection of environment (flue gas treatment, wastewater treatment) is also discussed.

  13. Computação em química teórica: informações técnicas Computation in theoretical chemistry: technical informations

    Directory of Open Access Journals (Sweden)

    Nelson Henrique Morgon

    2001-10-01

    Full Text Available The purpose of this work is to demonstrate the usefulness of low cost high performance computers. It is presented technics and software packages used by computational chemists. Access to high-performance computing power remains crucial for many computational quantum chemistry. So, this work introduces the concept of PC cluster, an economical computing plataform.

  14. Chemistry Division annual progress report for period ending January 31, 1984

    Energy Technology Data Exchange (ETDEWEB)

    1984-05-01

    Progress is reported in the following fields: coal chemistry, aqueous chemistry at high temperatures and pressures, geochemistry, high-temperature chemistry and thermodynamics of structural materials, chemistry of transuranium elements and compounds, separations chemistry, elecrochemistry, catalysis, chemical physics, theoretical chemistry, nuclear waste chemistry, chemistry of hazardous chemicals, and thermal energy storage.

  15. Bad chemistry

    OpenAIRE

    Petsko, Gregory A

    2004-01-01

    General chemistry courses haven't changed significantly in forty years. Because most basic chemistry students are premedical students, medical schools have enormous influence and could help us start all over again to create undergraduate chemistry education that works.

  16. Photocatalysis of bisphenol A by an easy-settling titania/titanate composite: Effects of water chemistry factors, degradation pathway and theoretical calculation.

    Science.gov (United States)

    Zhao, Xiao; Du, Penghui; Cai, Zhengqing; Wang, Ting; Fu, Jie; Liu, Wen

    2018-01-01

    Bisphenol A (BPA) is a widely concerned endocrine disrupting chemical and hard to be removed through conventional wastewater treatment processes. In this study, we developed a TiO 2 decorated titanate nanotubes composite (TiO 2 /TNTs) and used for photocatalytic degradation of BPA. TEM and XRD analysis show that the TiO 2 /TNTs is a nano-composite of anatase and titanate, with anatase acting as the primary photocatalytic site and titanate as the skeleton. TiO 2 /TNTs exhibited excellent photocatalytic reactivity and its easy-settling property leaded to good reusability. After 5 reuse cycles, TiO 2 /TNTs also could photo-degrade 91.2% of BPA with a high rate constant (k 1 ) of 0.039 min -1 , which was much better than TiO 2 and TNTs. Higher pH facilitated photocatalysis due to more reactive oxygen species produced and less material aggregation. The presence of NaCl and CaCl 2 showed negligible effects on BPA degradation, but NaHCO 3 caused an inhibition effect resulting from consumption of ·OH. Humic acid inhibited degradation mainly due to blockage of the active sites of TiO 2 /TNTs. Degradation pathway was well interpreted through theoretical calculation. Hydroxyl radical played the dominate role in BPA photodegradation, and the atoms of BPA with high Fukui index based on density-functional theory (DFT) calculation are the radical easy-attacking (f 0 ) sites. Considering the good photocatalytic reactivity, reusability, stability and settle property, TiO 2 /TNTs promises to be an efficient alternative for removal of organic compounds from wastewaters. Copyright © 2017 Elsevier Ltd. All rights reserved.

  17. Gas phase chemistry in gallium nitride CVD: Theoretical determination of the Arrhenius parameters for the first Ga-C bond homolysis of trimethylgallium.

    Science.gov (United States)

    Schmid, Rochus; Basting, Daniel

    2005-03-24

    Experimental evidence suggests that the energy of activation for the first homolytic Ga-C bond fission of GaMe3 of Ea = 249 kJ/mol, measured by Jacko and Price in a hot-wall tube reactor, is affected by surface catalytic effects. In this contribution, the rate constant for this crucial step in the gas-phase pyrolysis of GaMe3 has been calculated by variational transition state theory. By a basis set extrapolation on the MP2/cc-pVXZ level and a correlation correction from CCSD(T)/cc-pVDZ level, a theoretical "best estimate" for the bond energy of Delta H(289K) = 327.2 kJ/mol was derived. For the VTST calculation on the B3LYP/cc-pVDZ level, the energies were corrected to reproduce this bond energy. Partition functions of the transitional modes were approximated by a hindered rotor approximation to be valid along the whole reaction coordinate defined by the Ga-C bond length. On the basis of the canonical transition state theory, reaction rates were determined using the maxima of the free energy Delta G++. An Arrhenius-type rate law was fitted to these rate constants, yielding an apparent energy of activation of Ea = 316.7 kJ/mol. The preexponential factor A = 3.13 x 10(16) 1/s is an order of magnitude larger than the experimental results because of a larger release of entropy at the transition state as compared to that of the unknown surface catalyzed mechanism.

  18. Experiments in physical chemistry

    CERN Document Server

    Wilson, J M; Denaro, A R

    1968-01-01

    Experiments in Physical Chemistry, Second Edition provides a compilation of experiments concerning physical chemistry. This book illustrates the link between the theory and practice of physical chemistry. Organized into three parts, this edition begins with an overview of those experiments that generally have a simple theoretical background. Part II contains experiments that are associated with more advanced theory or more developed techniques, or which require a greater degree of experimental skill. Part III consists of experiments that are in the nature of investigations wherein these invest

  19. Alfa Chemistry Released New Application in Medicinal Chemistry.pdf

    OpenAIRE

    Mica, Chloe

    2016-01-01

    Study on lure conditions of food attracts for stored-grain pests could afford theoretics base for exploitation food attracts, but also enhances trap effects of insect pheromone by associated with food attracts and coh chemistry.

  20. New Thinking in School Chemistry.

    Science.gov (United States)

    Organisation for Economic Cooperation and Development, Paris (France).

    This report contains the text of addresses given at a seminar on the status and development of the teaching of secondary school chemistry held in 1960 by the Organization for European Economic Development (now the Organization for Economic Cooperation and Development). The speakers considered advances in theoretical chemistry since 1900, the…

  1. Chemistry-nuclear chemistry division. Progress report, October 1979-September 1980

    Energy Technology Data Exchange (ETDEWEB)

    Ryan, R.R. (comp.)

    1981-05-01

    This report presents the research and development programs pursued by the Chemistry-Nuclear Chemistry Division of the Los Alamos National Laboratory. Topics covered include advanced analytical methods, atmospheric chemistry and transport, biochemistry, biomedical research, element migration and fixation, inorganic chemistry, isotope separation and analysis, atomic and molecular collisions, molecular spectroscopy, muonic x rays, nuclear cosmochemistry, nuclear structure and reactions, radiochemical separations, theoretical chemistry, and unclassified weapons research.

  2. Chemistry Dashboard

    Science.gov (United States)

    The Chemistry Dashboard is part of a suite of dashboards developed by EPA to help evaluate the safety of chemicals. The Chemistry Dashboard provides access to a variety of information on over 700,000 chemicals currently in use.

  3. Combinatorial chemistry

    DEFF Research Database (Denmark)

    Nielsen, John

    1994-01-01

    An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds.......An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds....

  4. Solvent effects in chemistry

    CERN Document Server

    Buncel, Erwin

    2015-01-01

    This book introduces the concepts, theory and experimental knowledge concerning solvent effects on the rate and equilibrium of chemical reactions of all kinds.  It begins with basic thermodynamics and kinetics, building on this foundation to demonstrate how a more detailed understanding of these effects may be used to aid in determination of reaction mechanisms, and to aid in planning syntheses. Consideration is given to theoretical calculations (quantum chemistry, molecular dynamics, etc.), to statistical methods (chemometrics), and to modern day concerns such as ""green"" chemistry, where ut

  5. Chemistry of Transactinides

    Science.gov (United States)

    Kratz, J. V.

    In this chapter, the chemical properties of the man-made transactinide elements rutherfordium, Rf (element 104), dubnium, Db (element 105), seaborgium, Sg (element 106), bohrium, Bh (element 107), hassium, Hs (element 108), and copernicium, Cn (element 112) are reviewed, and prospects for chemical characterizations of even heavier elements are discussed. The experimental methods to perform rapid chemical separations on the time scale of seconds are presented and comments are given on the special situation with the transactinides where chemistry has to be studied with single atoms. It follows a description of theoretical predictions and selected experimental results on the chemistry of elements 104 through 108, and element 112.

  6. Chemistry Division annual progress report for period ending July 31, 1981

    Energy Technology Data Exchange (ETDEWEB)

    1982-01-01

    Research is reported on: chemistry of coal liquefaction, aqueous chemistry at high temperatures, geosciences, high-temperature chemistry and thermodynamics of structural materials, chemistry of TRU elements and compounds, separations chemistry, electrochemistry, nuclear waste chemistry, chemical physics, theoretical chemistry, inorganic chemistry of hydrogen cycles, molten salt systems, and enhanced oil recovery. Separate abstracts were prepared for the sections dealing with coal liquefaction, TRU elements and compounds, separations, nuclear wastes, and enhanced oil recovery. (DLC)

  7. Chemistry Technology

    Data.gov (United States)

    Federal Laboratory Consortium — Chemistry technology experts at NCATS engage in a variety of innovative translational research activities, including:Design of bioactive small molecules.Development...

  8. Striking a Balance: Experiment and Concept in Undergraduate Inorganic Chemistry.

    Science.gov (United States)

    Frey, John E.

    1990-01-01

    Described is an inorganic chemistry course based on the premise that a balanced understanding of inorganic chemistry requires knowledge of the experimental, theoretical, and technological aspects of the subject. A detailed description of lectures and laboratories is included. (KR)

  9. Current organic chemistry

    National Research Council Canada - National Science Library

    1997-01-01

    Provides in depth reviews on current progress in the fields of asymmetric synthesis, organometallic chemistry, bioorganic chemistry, heterocyclic chemistry, natural product chemistry, and analytical...

  10. Theoretical study of bone sialoprotein in bone biomineralization

    CSIR Research Space (South Africa)

    Yang

    2011-05-01

    Full Text Available -1 Cells Tissues Organs DOI: 10.1159/000324648 Theoretical Study of Bone Sialoprotein in Bone Biomineralization Yang Yanga Donald Mkhontoe Qiang Cuib Nita Sahaia, c, d a Department of Geoscience, b Department of Chemistry and Theoretical...

  11. Quantum chemistry

    CERN Document Server

    Lowe, John P

    1993-01-01

    Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,

  12. Materials Chemistry

    CERN Document Server

    Fahlman, Bradley D

    2011-01-01

    The 2nd edition of Materials Chemistry builds on the strengths that were recognized by a 2008 Textbook Excellence Award from the Text and Academic Authors Association (TAA). Materials Chemistry addresses inorganic-, organic-, and nano-based materials from a structure vs. property treatment, providing a suitable breadth and depth coverage of the rapidly evolving materials field. The 2nd edition continues to offer innovative coverage and practical perspective throughout. After briefly defining materials chemistry and its history, seven chapters discuss solid-state chemistry, metals, semiconducting materials, organic "soft" materials, nanomaterials, and materials characterization. All chapters have been thoroughly updated and expanded with, for example, new sections on ‘soft lithographic’ patterning, ‘click chemistry’ polymerization, nanotoxicity, graphene, as well as many biomaterials applications. The polymer and ‘soft’ materials chapter represents the largest expansion for the 2nd edition. Each ch...

  13. Nuclear Chemistry.

    Science.gov (United States)

    Chemical and Engineering News, 1979

    1979-01-01

    Provides a brief review of the latest developments in nuclear chemistry. Nuclear research today is directed toward increased activity in radiopharmaceuticals and formation of new isotopes by high-energy, heavy-ion collisions. (Author/BB)

  14. Green Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Collison, Melanie

    2011-05-15

    Green chemistry is the science of chemistry used in a way that will not use or create hazardous substances. Dr. Rui Resendes is working in this field at GreenCentre Canada, an offshoot of PARTEQ Innovations in Kingston, Ontario. GreenCentre's preliminary findings suggest their licensed product {sup S}witchable Solutions{sup ,} featuring 3 classes of solvents and a surfactant, may be useful in bitumen oil sands extraction.

  15. Physical Chemistry Chemical Kinetics and Reaction Mechanism

    CERN Document Server

    Trimm, Harold H

    2011-01-01

    Physical chemistry covers diverse topics, from biochemistry to materials properties to the development of quantum computers. Physical chemistry applies physics and math to problems that interest chemists, biologists, and engineers. Physical chemists use theoretical constructs and mathematical computations to understand chemical properties and describe the behavior of molecular and condensed matter. Their work involves manipulations of data as well as materials. Physical chemistry entails extensive work with sophisticated instrumentation and equipment as well as state-of-the-art computers. This

  16. Misconceptions of undergraduate chemistry teachers about ...

    African Journals Online (AJOL)

    PROF.MIREKU

    Misconceptions of undergraduate chemistry teachers about hybridisation. R. Hanson, A. Sam, & V. Antwi. 46. Theoretical framework. Chemistry basically deals with the nature and behaviour of atoms; how they bond together to form new species, the formulae and structure of the new species as well as the forces that hold ...

  17. Organic Chemistry in Space

    Science.gov (United States)

    Charnley, Steven

    2009-01-01

    Astronomical observations, theoretical modeling, laboratory simulation and analysis of extraterrestrial material have enhanced our knowledge of the inventory of organic matter in the interstellar medium (ISM) and on small bodies such as comets and asteroids (Ehrenfreund & Charnley 2000). Comets, asteroids and their fragments, meteorites and interplanetary dust particles (IDPs), contributed significant amounts of extraterrestrial organic matter to the young Earth. This material degraded and reacted in a terrestrial prebiotic chemistry to form organic structures that may have served as building blocks for life on the early Earth. In this talk I will summarize our current understanding of the organic composition and chemistry of interstellar clouds. Molecules of astrobiological relevance include the building blocks of our genetic material: nucleic acids, composed of subunits such as N-heterocycles (purines and pyrimidines), sugars and amino acids. Signatures indicative of inheritance of pristine and modified interstellar material in comets and meteorites will also be discussed.

  18. Bubble and foam chemistry

    CERN Document Server

    Pugh, Robert J

    2016-01-01

    This indispensable guide will equip the reader with a thorough understanding of the field of foaming chemistry. Assuming only basic theoretical background knowledge, the book provides a straightforward introduction to the principles and properties of foams and foaming surfactants. It discusses the key ideas that underpin why foaming occurs, how it can be avoided and how different degrees of antifoaming can be achieved, and covers the latest test methods, including laboratory and industrial developed techniques. Detailing a variety of different kinds of foams, from wet detergents and food foams, to polymeric, material and metal foams, it connects theory to real-world applications and recent developments in foam research. Combining academic and industrial viewpoints, this book is the definitive stand-alone resource for researchers, students and industrialists working on foam technology, colloidal systems in the field of chemical engineering, fluid mechanics, physical chemistry, and applied physics.

  19. Theoretical microfluidics

    DEFF Research Database (Denmark)

    Bruus, Henrik

    Microfluidics is a young and rapidly expanding scientific discipline, which deals with fluids and solutions in miniaturized systems, the so-called lab-on-a-chip systems. It has applications in chemical engineering, pharmaceutics, biotechnology and medicine. As the lab-on-a-chip systems grow...... in complexity, a proper theoretical understanding becomes increasingly important. The basic idea of the book is to provide a self-contained formulation of the theoretical framework of microfluidics, and at the same time give physical motivation and examples from lab-on-a-chip technology. After three chapters...... introducing microfluidics, the governing equations for mass, momentum and energy, and some basic flow solutions, the following 14 chapters treat hydraulic resistance/compliance, diffusion/dispersion, time-dependent flow, capillarity, electro- and magneto-hydrodynamics, thermal transport, two-phase flow...

  20. Theoretical Issues

    Energy Technology Data Exchange (ETDEWEB)

    Marc Vanderhaeghen

    2007-04-01

    The theoretical issues in the interpretation of the precision measurements of the nucleon-to-Delta transition by means of electromagnetic probes are highlighted. The results of these measurements are confronted with the state-of-the-art calculations based on chiral effective-field theories (EFT), lattice QCD, large-Nc relations, perturbative QCD, and QCD-inspired models. The link of the nucleon-to-Delta form factors to generalized parton distributions (GPDs) is also discussed.

  1. Polymer Chemistry

    Science.gov (United States)

    Williams, Martha; Roberson, Luke; Caraccio, Anne

    2010-01-01

    This viewgraph presentation describes new technologies in polymer and material chemistry that benefits NASA programs and missions. The topics include: 1) What are Polymers?; 2) History of Polymer Chemistry; 3) Composites/Materials Development at KSC; 4) Why Wiring; 5) Next Generation Wiring Materials; 6) Wire System Materials and Integration; 7) Self-Healing Wire Repair; 8) Smart Wiring Summary; 9) Fire and Polymers; 10) Aerogel Technology; 11) Aerogel Composites; 12) Aerogels for Oil Remediation; 13) KSC's Solution; 14) Chemochromic Hydrogen Sensors; 15) STS-130 and 131 Operations; 16) HyperPigment; 17) Antimicrobial Materials; 18) Conductive Inks Formulations for Multiple Applications; and 19) Testing and Processing Equipment.

  2. Chemistry-Nuclear Chemistry Division. Progress report, October 1980-September 1981

    Energy Technology Data Exchange (ETDEWEB)

    Ryan, R.R. (comp.)

    1982-05-01

    This report describes major progress in the research and development programs pursued by the Chemistry-Nuclear Chemistry Division of the Los Alamos National Laboratory during FY 1981. Topics covered include advanced analytical methods, atmospheric chemistry and transport, biochemistry, biomedical research, medical radioisotopes research, element migration and fixation, nuclear waste isolation research, inorganic and structural chemistry, isotope separation, analysis and applications, the newly established Nuclear Magnetic Resonance Center, atomic and molecular collisions, molecular spectroscopy, nuclear cosmochemistry, nuclear structure and reactions, pion charge exchange, radiochemical separations, theoretical chemistry, and unclassified weapons research.

  3. Food carbohydrate chemistry

    National Research Council Canada - National Science Library

    Wrolstad, R. E

    2012-01-01

    .... Now in Food Carbohydrate Chemistry, author Wrolstad emphasizes the application of carbohydrate chemistry to understanding the chemistry, physical and functional properties of food carbohydrates...

  4. Physical chemistry II essentials

    CERN Document Server

    REA, The Editors of

    1992-01-01

    REA's Essentials provide quick and easy access to critical information in a variety of different fields, ranging from the most basic to the most advanced. As its name implies, these concise, comprehensive study guides summarize the essentials of the field covered. Essentials are helpful when preparing for exams, doing homework and will remain a lasting reference source for students, teachers, and professionals. Physical Chemistry II includes reaction mechanisms, theoretical approaches to chemical kinetics, gravitational work, electrical and magnetic work, surface work, kinetic theory, collisional and transport properties of gases, statistical mechanics, matter and waves, quantum mechanics, and rotations and vibrations of atoms and molecules.

  5. Intermediate-energy nuclear chemistry workshop

    Energy Technology Data Exchange (ETDEWEB)

    Butler, G.W.; Giesler, G.C.; Liu, L.C.; Dropesky, B.J.; Knight, J.D.; Lucero, F.; Orth, C.J.

    1981-05-01

    This report contains the proceedings of the LAMPF Intermediate-Energy Nuclear Chemistry Workshop held in Los Alamos, New Mexico, June 23-27, 1980. The first two days of the Workshop were devoted to invited review talks highlighting current experimental and theoretical research activities in intermediate-energy nuclear chemistry and physics. Working panels representing major topic areas carried out indepth appraisals of present research and formulated recommendations for future research directions. The major topic areas were Pion-Nucleus Reactions, Nucleon-Nucleus Reactions and Nuclei Far from Stability, Mesonic Atoms, Exotic Interactions, New Theoretical Approaches, and New Experimental Techniques and New Nuclear Chemistry Facilities.

  6. Physical Chemistry in Practice: Evaluation of DVD Modules

    Science.gov (United States)

    Dyer, James U.; Towns, Marcy; Weaver, Gabriela C.

    2007-01-01

    The Physical Chemistry in Practice (PCIP) DVD contains video programs (modules) and experimental data that present the research of scientists working in applications of physical chemistry. The DVD allows students to learn about cutting edge research in physical chemistry while making connections to the theoretical concepts learned in lecture.…

  7. development of low-cost educational materials for chemistry

    African Journals Online (AJOL)

    unesco

    worldwide to design and implement Chemistry curricula to reflect this practical nature of. Chemistry. In Africa, whereas there had ... The teaching of Chemistry in Africa has been dominated by theoretical lectures and that has been limiting our students' ... for teaching and learning purposes. Such materials include improvised ...

  8. Theoretical physics

    CERN Document Server

    Joos, Georg

    1986-01-01

    Among the finest, most comprehensive treatments of theoretical physics ever written, this classic volume comprises a superb introduction to the main branches of the discipline and offers solid grounding for further research in a variety of fields. Students will find no better one-volume coverage of so many essential topics; moreover, since its first publication, the book has been substantially revised and updated with additional material on Bessel functions, spherical harmonics, superconductivity, elastomers, and other subjects.The first four chapters review mathematical topics needed by theo

  9. Confectionary Chemistry.

    Science.gov (United States)

    Levine, Elise Hilf

    1996-01-01

    Presents activities and demonstrations that enable teachers to use various types of confections as tactile experiences to spark chemistry students' interest and generate enthusiasm for learning. Presents uses of candy in teaching about atomic structure, spontaneous nuclear decay, chemical formulas, fractoluminescence, the effect of a molecular…

  10. Chemistry Notes.

    Science.gov (United States)

    School Science Review, 1983

    1983-01-01

    Presents chemistry experiments, laboratory procedures, demonstrations, and classroom materials/activities. These include: experiments on colloids, processing of uranium ore, action of heat on carbonates; color test for phenols and aromatic amines; solvent properties of non-electrolytes; stereoscopic applications/methods; a valency balance;…

  11. 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.

  12. Chemistry of superheavy elements

    Energy Technology Data Exchange (ETDEWEB)

    Schaedel, M. [Japan Atomic Energy Agency, Tokai, Ibaraki (Japan). Advanced Science Research Center; GSI Helmholtz Center for Heavy Ion Research, Darmstadt (Germany)

    2012-07-01

    The chemistry of superheavy elements - or transactinides from their position in the Periodic Table - is summarized. After giving an overview over historical developments, nuclear aspects about synthesis of neutron-rich isotopes of these elements, produced in hot-fusion reactions, and their nuclear decay properties are briefly mentioned. Specific requirements to cope with the one-atom-at-a-time situation in automated chemical separations and recent developments in aqueous-phase and gas-phase chemistry are presented. Exciting, current developments, first applications, and future prospects of chemical separations behind physical recoil separators ('pre-separator') are discussed in detail. The status of our current knowledge about the chemistry of rutherfordium (Rf, element 104), dubnium (Db, element 105), seaborgium (Sg, element 106), bohrium (Bh, element 107), hassium (Hs, element 108), copernicium (Cn, element 112), and element 114 is discussed from an experimental point of view. Recent results are emphasized and compared with empirical extrapolations and with fully-relativistic theoretical calculations, especially also under the aspect of the architecture of the Periodic Table. (orig.)

  13. What History Tells Us about the Distinct Nature of Chemistry.

    Science.gov (United States)

    Chang, Hasok

    2018-01-08

    Attention to the history of chemistry can help us recognise the characteristics of chemistry that have helped to maintain it as a separate scientific discipline with a unique identity. Three such features are highlighted in this paper. First, chemistry has maintained a distinct type of theoretical thinking, independent from that of physics even in the era of quantum chemistry. Second, chemical research has always been shaped by its ineliminable practical relevance and usefulness. Third, the lived experience of chemistry, spanning the laboratory, the classroom and everyday life, is distinctive in its multidimensional sensuousness. Furthermore, I argue that the combination of these three features makes chemistry an exemplary science.

  14. Theoretical Physics 1. Theoretical Mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Dreizler, Reiner M.; Luedde, Cora S. [Frankfurt Univ. (Germany). Inst. fuer Theoretische Physik

    2010-07-01

    After an introduction to basic concepts of mechanics more advanced topics build the major part of this book. Interspersed is a discussion of selected problems of motion. This is followed by a concise treatment of the Lagrangian and the Hamiltonian formulation of mechanics, as well as a brief excursion on chaotic motion. The last chapter deals with applications of the Lagrangian formulation to specific systems (coupled oscillators, rotating coordinate systems, rigid bodies). The level of this textbook is advanced undergraduate. The authors combine teaching experience of more than 40 years in all fields of Theoretical Physics and related mathematical disciplines and thorough knowledge in creating advanced eLearning content. The text is accompanied by an extensive collection of online material, in which the possibilities of the electronic medium are fully exploited, e.g. in the form of applets, 2D- and 3D-animations. (orig.)

  15. Dead-end filling of SlipChip evaluated theoretically and experimentally as a function of the surface chemistry and the gap size between the plates for lubricated and dry SlipChips

    OpenAIRE

    Li, Liang; Karymov, Mikhail A.; Nichols, Kevin P.; Ismagilov, Rustem F.

    2010-01-01

    In this paper, we describe a method to load a microfluidic device, the SlipChip, via dead-end filling. In dead-end filling, the lubricating fluid that fills the SlipChip after assembly is dissipated through the gap between the two plates of the SlipChip instead of flowing through an outlet at the end of the fluidic path. We describe a theoretical model and associated predictions of dead-end filling that takes into consideration the interfacial properties and the gap size between plates of Sli...

  16. Interstellar chemistry

    Science.gov (United States)

    Klemperer, William

    2006-01-01

    In the past half century, radioastronomy has changed our perception and understanding of the universe. In this issue of PNAS, the molecular chemistry directly observed within the galaxy is discussed. For the most part, the description of the molecular transformations requires specific kinetic schemes rather than chemical thermodynamics. Ionization of the very abundant molecular hydrogen and atomic helium followed by their secondary reactions is discussed. The rich variety of organic species observed is a challenge for complete understanding. The role and nature of reactions involving grain surfaces as well as new spectroscopic observations of interstellar and circumstellar regions are topics presented in this special feature. PMID:16894148

  17. Theoretical Mechanics Theoretical Physics 1

    CERN Document Server

    Dreizler, Reiner M

    2011-01-01

    After an introduction to basic concepts of mechanics more advanced topics build the major part of this book. Interspersed is a discussion of selected problems of motion. This is followed by a concise treatment of the Lagrangian and the Hamiltonian formulation of mechanics, as well as a brief excursion on chaotic motion. The last chapter deals with applications of the Lagrangian formulation to specific systems (coupled oscillators, rotating coordinate systems, rigid bodies). The level of this textbook is advanced undergraduate. The authors combine teaching experience of more than 40 years in all fields of Theoretical Physics and related mathematical disciplines and thorough knowledge in creating advanced eLearning content. The text is accompanied by an extensive collection of online material, in which the possibilities of the electronic medium are fully exploited, e.g. in the form of applets, 2D- and 3D-animations. - A collection of 74 problems with detailed step-by-step guidance towards the solutions. - A col...

  18. Polynitrogen Chemistry

    Science.gov (United States)

    2013-09-24

    example, the synthesis and characterization of another carbon allotrope, such as buckminster fullerene . In addition to purely scientific interest...calculations and chemical synthesis , and resulted in 15 journal publications, the presentation of 29 invited papers at international and national...polyazide compounds. The work benefitted greatly from the synergy between theoretical calculations and chemical synthesis , and resulted in 15 journal

  19. Handbook of computational quantum chemistry

    CERN Document Server

    Cook, David B

    2005-01-01

    Quantum chemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This comprehensive text provides upper-level undergraduates and graduate students with an introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations.Wri

  20. Combustion chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Brown, N.J. [Lawrence Berkeley Laboratory, CA (United States)

    1993-12-01

    This research is concerned with the development and use of sensitivity analysis tools to probe the response of dependent variables to model input variables. Sensitivity analysis is important at all levels of combustion modeling. This group`s research continues to be focused on elucidating the interrelationship between features in the underlying potential energy surface (obtained from ab initio quantum chemistry calculations) and their responses in the quantum dynamics, e.g., reactive transition probabilities, cross sections, and thermal rate coefficients. The goals of this research are: (i) to provide feedback information to quantum chemists in their potential surface refinement efforts, and (ii) to gain a better understanding of how various regions in the potential influence the dynamics. These investigations are carried out with the methodology of quantum functional sensitivity analysis (QFSA).

  1. Immobilization chemistries.

    Science.gov (United States)

    Todt, Sascha; Blohm, Dietmar H

    2009-01-01

    Among the parameters which influence the success of a microarray experiment, the attachment of the nucleic acid captures to the support surface plays a decisive role.This article attempts to review the main concepts and ideas of the multiple variants which exist in terms of the immobilization chemistries used in nucleic acid microarray technology. Starting from the attachment of unmodified nucleic acids to modified glass slides by adsorption, further strategies for the coupling of nucleic acid capture molecules to a variety of support materials are surveyed with a focus on the reactive groups involved in the respective process.After a brief introduction, an overview is given about microarray substrates with special emphasis on the approaches used for the activation of these - usually chemically inert - materials. In the next sections strategies for the "undefined" and "defined" immobilization of captures on the substrates are described. While the latter approach tries to accomplish the coupling via a defined reactive moiety of the molecule to be immobilized, the former mentioned techniques involve multiply occurring reactive groups in the capture.The article finishes with an example for microarray manufacture, the production of aminopropyltriethoxysilane (APTES) functionalized glass substrates to which PDITC homobifunctional linker molecules are coupled; on their part providing reactive functional groups for the covalent immobilization of pre-synthesized, amino-modified oligonucleotides.This survey does not seek to be comprehensive rather it tries to present and provide key examples for the basic techniques, and to enable orientation if more detailed studies are needed. This review should not be considered as a guide to how to use the different chemistries described, but instead as a presentation of various principles and approaches applied in the still evolving field of nucleic acid microarray technology.

  2. Organic chemistry on Titan

    Science.gov (United States)

    Chang, S.; Scattergood, T.; Aronowitz, S.; Flores, J.

    1979-01-01

    Features taken from various models of Titan's atmosphere are combined in a working composite model that provides environmental constraints within which different pathways for organic chemical synthesis are determined. Experimental results and theoretical modeling suggest that the organic chemistry of the satellite is dominated by two processes: photochemistry and energetic particle bombardment. Photochemical reactions of CH4 in the upper atmosphere can account for the presence of C2 hydrocarbons. Reactions initiated at various levels of the atmosphere by cosmic rays, Saturn 'wind', and solar wind particle bombardment of a CH4-N2 atmospheric mixture can account for the UV-visible absorbing stratospheric haze, the reddish appearance of the satellite, and some of the C2 hydrocarbons. In the lower atmosphere photochemical processes will be important if surface temperatures are sufficiently high for gaseous NH3 to exist. It is concluded that the surface of Titan may contain ancient or recent organic matter (or both) produced in the atmosphere.

  3. Dead-end filling of SlipChip evaluated theoretically and experimentally as a function of the surface chemistry and the gap size between the plates for lubricated and dry SlipChips.

    Science.gov (United States)

    Li, Liang; Karymov, Mikhail A; Nichols, Kevin P; Ismagilov, Rustem F

    2010-07-20

    In this paper, we describe a method to load a microfluidic device, the SlipChip, via dead-end filling. In dead-end filling, the lubricating fluid that fills the SlipChip after assembly is dissipated through the gap between the two plates of the SlipChip instead of flowing through an outlet at the end of the fluidic path. We describe a theoretical model and associated predictions of dead-end filling that takes into consideration the interfacial properties and the gap size between plates of SlipChips. In this method, filling is controlled by the balance of pressures: for filling to occur without leaking, the inlet pressure must be greater than the capillary pressure but less than the maximum sealing pressure. We evaluated our prediction with experiments, and our empirical results agreed well with theory. Internal reservoirs were designed to prevent evaporation during loading of multiple solutions. Solutions were first loaded one at a time into inlet reservoirs; by applying a single pressure source to the device, we were able to fill multiple fluidic paths simultaneously. We used this method to fill both lubricated and dry SlipChips. Dry-loaded SlipChips were fabricated from fluorinated ethylene propylene (FEP) by using hot embossing techniques, and were successfully filled and slipped to perform a simple chemical reaction. The SlipChip design was also modified to enable ease of filling by using multiple access holes to the inlet reservoir.

  4. I Chemistry Conference of West Bahia

    Directory of Open Access Journals (Sweden)

    Boaz Galdino de Oliveira

    2016-02-01

    Full Text Available The I Chemistry Conference of West Bahia [1] is an event carried out by the Núcleo de Ensino, Pesquisa e Extensão de Química (NEPEQ, and aims to disseminate chemical researches developed on the Universidade Federal do Oeste da Bahia (UFOB at undergraduate level as well as on the master’s program. This special issue contains some of works presented throughout the JornaQui, such as those from analytical chemistry, natural products, theoretical chemistry, medicinal chemistry, chemistry teaching, spectroscopy, materials science, catalysis and photochemistry. In this context, we would like to highlight the researches of bioactive compounds is by molecular modeling or phytochemistry, studies of intermolecular systems in the infrared spectrum, environmental monitoring by using experimental techniques, new nanocompounds characterized by X-ray diffraction, photochemical degradation organic material, for example. DOI: http://dx.doi.org/10.17807/orbital.v1i1.844

  5. Public perception of chemistry

    OpenAIRE

    Stražar, Alenka

    2015-01-01

    The thesis deals with the perception of chemistry among the public, which reflects the stereotypes that people have about chemistry. It presents the existing classification of stereotypes about chemistry and their upgrade. An analysis of movies that reflect the existing perception of chemistry in the public is written. Literature on selected aspects of the application of chemistry in movies is collected and analyzed. A qualification of perception of chemistry in the movies is presented based ...

  6. USSR Report Chemistry

    National Research Council Canada - National Science Library

    1986-01-01

    Contents: Adsorption, Chemistry,Alkaloids, Analytical Chemistry, Catalysis,Chemical Industry,,Coal Gasification, Combustion, Electrochemistry,Explosives and Explosions, Fertilizers, Free Radicals, Inorganic...

  7. Science Update: Inorganic Chemistry.

    Science.gov (United States)

    Rawls, Rebecca

    1981-01-01

    Describes areas of inorganic chemistry which have changed dramatically in the past year or two, including photochemistry, electrochemistry, organometallic complexes, inorganic reaction theory, and solid state chemistry. (DS)

  8. Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic.

    Science.gov (United States)

    Marrero-Ponce, Yovani; Castillo-Garit, Juan A; Olazabal, Ervelio; Serrano, Hector S; Morales, Alcidez; Castañedo, Nilo; Ibarra-Velarde, Froylán; Huesca-Guillen, Alma; Sánchez, Alicia M; Torrens, Francisco; Castro, Eduardo A

    2005-02-15

    Helminth infections are a medical problem in the world nowadays. In this paper a novel atom-level chemical descriptor has been applied to estimate the anthelmintic activity. Total and local linear indices and linear discriminant analysis were used to obtain a quantitative model that discriminates between anthelmintic and non-anthelmintic drug-like compounds. The discriminant model has an accuracy of 90.11% in the training set, with a high Matthews' correlation coefficient (MCC=0.80). To assess the robustness and predictive power of the obtained model, internal (leave-n-out) and external validation process was performed. The QSAR model correctly classified 88.55% of compounds in this external prediction set, yielding a MCC of 0.77. Another LDA model was carried out to outline some conclusions about the possible modes of action of anthelmintic drugs. It has an accuracy of 93.50% in the training set, and 80.00% in the external prediction set. After that, the developed model was used in the virtual--in silico--screening and several compounds from the Merck Index, Negwer's Handbook and Goodman and Gilman were identified by the model as anthelmintic. Finally, the experimental assay of an organic chemical (a furylethylene derivative) by an in vivo test permits us to carry out an assessment of the model. An accuracy of 100% with the theoretical predictions was observed. These results suggest that the proposed method will be a good tool for studying the biological properties of drug candidates during the early state of the drug-development process.

  9. Chemistry in Our Life

    Indian Academy of Sciences (India)

    IAS Admin

    toothpaste, soaps and cosmetics, (7) plastics and polymers, (8) chemistry in health and disease, (9) chemistry of building, (10) fire chemistry and (11) chemistry of electricity. To write on these topics at a popular level for lay persons, without bringing in chemical for- mulas, structures or equations, is extremely difficult.

  10. Cuby: An Integrative Framework for Computational Chemistry

    Czech Academy of Sciences Publication Activity Database

    Řezáč, Jan

    2016-01-01

    Roč. 37, č. 13 (2016), s. 1230-1237 ISSN 0192-8651 R&D Projects: GA ČR GP13-01214P Institutional support: RVO:61388963 Keywords : software framework * workflow automation * QM/MM * datasets * Ruby Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.229, year: 2016

  11. Relativistic quantum chemistry on quantum computers

    Czech Academy of Sciences Publication Activity Database

    Veis, Libor; Višňák, Jakub; Fleig, T.; Knecht, S.; Saue, T.; Visscher, L.; Pittner, Jiří

    2012-01-01

    Roč. 85, č. 3 (2012), 030304 ISSN 1050-2947 R&D Projects: GA ČR GA203/08/0626 Institutional support: RVO:61388955 Keywords : simulation * algorithm * computation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.042, year: 2012

  12. Green chemistry: A tool in Pharmaceutical Chemistry

    OpenAIRE

    Smita Talaviya; Falguni Majumdar

    2012-01-01

    Green chemistry expresses an area of research developing from scientific discoveries about pollution awareness and it utilizes a set of principles that reduces or eliminates the use or generation of hazardous substances in all steps of particular synthesis or process. Chemists and medicinal scientists can greatly reduce the risk to human health and the environment by following all the valuable principles of green chemistry. The most simple and direct way to apply green chemistry in pharmaceut...

  13. Challenges of green chemistry in Ukraine

    Directory of Open Access Journals (Sweden)

    Shevtsova Ganna Ziyvna

    2017-06-01

    Full Text Available The article deals with study of Ukrainian chemical enterprises’ ecologisation issues and elaboration of the economic problems to realize principles of green chemistry. Theoretical aspects of green chemistry as a modern interdisciplinary conception, which reveals peculiarities to implement sustainable development paradigm in the chemical industry, are studied. Based on the analysis of essence and effectiveness to introduce international initiatives on sustainable development at the chemical industry enterprises, it is concluded that the implemented measures are only first steps on the way to realize key principles of green chemistry.It is proved that in order to promote conceptual ideas of the green chemistry further, it is reasonable to consider economic and marketing aspects of the ecological innovations: to provide economic effectiveness of green chemical products and technologies, to form ecological culture of consumption, to motivate green demand and to prevent market asymmetry of information.

  14. Constitutional dynamic chemistry: bridge from supramolecular chemistry to adaptive chemistry.

    Science.gov (United States)

    Lehn, Jean-Marie

    2012-01-01

    Supramolecular chemistry aims at implementing highly complex chemical systems from molecular components held together by non-covalent intermolecular forces and effecting molecular recognition, catalysis and transport processes. A further step consists in the investigation of chemical systems undergoing self-organization, i.e. systems capable of spontaneously generating well-defined functional supramolecular architectures by self-assembly from their components, thus behaving as programmed chemical systems. Supramolecular chemistry is intrinsically a dynamic chemistry in view of the lability of the interactions connecting the molecular components of a supramolecular entity and the resulting ability of supramolecular species to exchange their constituents. The same holds for molecular chemistry when the molecular entity contains covalent bonds that may form and break reversibility, so as to allow a continuous change in constitution by reorganization and exchange of building blocks. These features define a Constitutional Dynamic Chemistry (CDC) on both the molecular and supramolecular levels.CDC introduces a paradigm shift with respect to constitutionally static chemistry. The latter relies on design for the generation of a target entity, whereas CDC takes advantage of dynamic diversity to allow variation and selection. The implementation of selection in chemistry introduces a fundamental change in outlook. Whereas self-organization by design strives to achieve full control over the output molecular or supramolecular entity by explicit programming, self-organization with selection operates on dynamic constitutional diversity in response to either internal or external factors to achieve adaptation.The merging of the features: -information and programmability, -dynamics and reversibility, -constitution and structural diversity, points to the emergence of adaptive and evolutive chemistry, towards a chemistry of complex matter.

  15. Nonlinear Analysis of Experimental Measurements 7.6. Theoretical Chemistry

    Science.gov (United States)

    2015-01-26

    statistics of single molecule reaction trajectories and single cell microarray data (c) analysis of cytoadhesion and binding kinetics experiments; and (d...These research projects are motivated by single molecule measurements of complex biophysical processes, including photosynthetic energy transfer...enzymatic turnover reactions, and adhesion of cells. Single molecule experiments probe stochastic fluctuations on a broad range of temporal and spatial

  16. Theoretical studies of hydrocarbon combustion chemistry. Annual progress report

    Energy Technology Data Exchange (ETDEWEB)

    Schaefer, H.F. III

    1994-08-01

    The author reports here the results of DZP CISD calculations for methylcarbene. Geometry, symmetry, and vibrational modes for the radical are reported for both the singlet and the triplet state. Future work will focus on the ethyl radical-oxygen interaction relevant to hydrocarbon combustion.

  17. Variational Principles and Methods in Theoretical Physics and Chemistry

    Science.gov (United States)

    Nesbet, Robert K.

    2005-07-01

    Preface; Part I. Classical Mathematics and Physics: 1. History of variational theory; 2. Classical mechanics; 3. Applied mathematics; Part II. Bound States in Quantum Mechanics: 4. Time-independent quantum mechanics; 5. Independent-electron models; 6. Time-dependent theory and linear response; Part III. Continuum States and Scattering Theory: 7. Multiple scattering theory for molecules and solids; 8. Variational methods for continuum states; 9. Electron-impact rovibrational excitation of molecules; Part IV. Field Theories: 10. Relativistic Lagrangian theories.

  18. Coordination Chemistry of Life Processes: Bioinorganic Chemistry

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 4; Issue 9. Coordination Chemistry of Life Processes: Bioinorganic Chemistry. R N Mukherjee. General Article Volume 4 Issue 9 September 1999 pp 53-62. Fulltext. Click here to view fulltext PDF. Permanent link:

  19. Lecture Notes and Guidance for Course 21220 (Non-aqueous Inorganic Chemistry)

    DEFF Research Database (Denmark)

    1998-01-01

    The lecture notes contain the theoretical as well as the practical background material necessary for mastering the special laboratory techniques used in non-aqueous inorganic chemistry (cfr. Course Descriptions, DTU).......The lecture notes contain the theoretical as well as the practical background material necessary for mastering the special laboratory techniques used in non-aqueous inorganic chemistry (cfr. Course Descriptions, DTU)....

  20. Environmental chemistry: Volume A

    Energy Technology Data Exchange (ETDEWEB)

    Yen, T.F.

    1999-08-01

    This is an extensive introduction to environmental chemistry for engineering and chemical professionals. The contents of Volume A include a brief review of basic chemistry prior to coverage of litho, atmo, hydro, pedo, and biospheres.

  1. A dictionary of chemistry

    National Research Council Canada - National Science Library

    Daintith, John

    2008-01-01

    "Fully revised and updated, the sixth edition of this popular dictionary covers all aspects of chemistry from physical chemistry to biochemisty, and boasts broader coverage in forensics, metallurgy, and geology...

  2. Organometallic Chemistry of Molybdenum.

    Science.gov (United States)

    Lucas, C. Robert; Walsh, Kelly A.

    1987-01-01

    Suggests ways to avoid some of the problems students have learning the principles of organometallic chemistry. Provides a description of an experiment used in a third-year college chemistry laboratory on molybdenum. (TW)

  3. Advanced Chemistry Laboratory

    Data.gov (United States)

    Federal Laboratory Consortium — Description/History: Chemistry laboratoryThe Advanced Chemistry Laboratory (ACL) is a unique facility designed for working with the most super toxic compounds known...

  4. Theoretical studies of chemical reaction dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Schatz, G.C. [Argonne National Laboratory, IL (United States)

    1993-12-01

    This collaborative program with the Theoretical Chemistry Group at Argonne involves theoretical studies of gas phase chemical reactions and related energy transfer and photodissociation processes. Many of the reactions studied are of direct relevance to combustion; others are selected they provide important examples of special dynamical processes, or are of relevance to experimental measurements. Both classical trajectory and quantum reactive scattering methods are used for these studies, and the types of information determined range from thermal rate constants to state to state differential cross sections.

  5. Theoretical and quantum mechanics fundamentals for chemists

    CERN Document Server

    Ivanov, Stefan

    2006-01-01

    Provides the basics of theoretical and quantum mechanics in one place and emphasizes the continuity between themUniquely presented to be used for self-taught courses covering theoretical and quantum mechanicsEach chapter includes a detailed outline, a summary, self-assessment questions for which answers can be found in the textInvaluable for chemistry undergraduate and graduate students, chemists, other non-physical scientists, engineering students of modern techniques and technology, specialists who need a better understanding of quantum mechanics.

  6. Chemistry is Evergreen

    Indian Academy of Sciences (India)

    Srimath

    RESONANCE ⎜ March 2009. GENERAL ⎜ ARTICLE. Keywords. Green fluorescent protein,. FRET. Chemistry is Evergreen. 2008 Nobel Prize in Chemistry. Swagata Dasgupta. Swagata Dasgupta is an. Associate Professor in the. Department of Chemistry at IIT Kharagpur. Her research interests revolve around proteins and ...

  7. Green Chemistry and Education.

    Science.gov (United States)

    Hjeresen, Dennis L.; Schutt, David L.; Boese, Janet M.

    2000-01-01

    Many students today are profoundly interested in the sustainability of their world. Introduces Green Chemistry and its principles with teaching materials. Green Chemistry is the use of chemistry for pollution prevention and the design of chemical products and processes that are environmentally benign. (ASK)

  8. American Association for Clinical Chemistry

    Science.gov (United States)

    ... Find the answer to your question IN CLINICAL CHEMISTRY Hs-cTnI as a Gatekeeper for Further Cardiac ... Online Harmonization.net Commission on Accreditation in Clinical Chemistry American Board of Clinical Chemistry Clinical Chemistry Trainee ...

  9. The New Color of Chemistry: Green Chemistry

    Directory of Open Access Journals (Sweden)

    Zuhal GERÇEK

    2012-01-01

    Full Text Available Green chemistry which is the new application of chemistry rules provides solutions to problems that mankind is faced with climate changes, sustainable agriculture, energy, toxics, depletion of natural sources e.g. designing new chemicals and processes that production and utilization of hazardous matters. So, it is the indispensible tool for sustainable development. Current and future chemists should consider the human health and ecological issues in their professional life. In order to provide a solution for this requirement, green chemistry rules and under standings should be primarily taken in the university curriculum and at all educational levels.

  10. Surface chemistry essentials

    CERN Document Server

    Birdi, K S

    2013-01-01

    Surface chemistry plays an important role in everyday life, as the basis for many phenomena as well as technological applications. Common examples range from soap bubbles, foam, and raindrops to cosmetics, paint, adhesives, and pharmaceuticals. Additional areas that rely on surface chemistry include modern nanotechnology, medical diagnostics, and drug delivery. There is extensive literature on this subject, but most chemistry books only devote one or two chapters to it. Surface Chemistry Essentials fills a need for a reference that brings together the fundamental aspects of surface chemistry w

  11. The New Color of Chemistry: Green Chemistry

    OpenAIRE

    Zuhal GERÇEK

    2012-01-01

    Green chemistry which is the new application of chemistry rules provides solutions to problems that mankind is faced with climate changes, sustainable agriculture, energy, toxics, depletion of natural sources e.g. designing new chemicals and processes that production and utilization of hazardous matters. So, it is the indispensible tool for sustainable development. Current and future chemists should consider the human health and ecological issues in their professional life. In order to provid...

  12. Journal of Business Chemistry

    OpenAIRE

    2013-01-01

    The Journal of Business Chemistry examines issues associated with leadership and management for chemists and managers working in chemical research or industry. This journal is devoted to improving and developing the field of Business Chemistry. The Journal of Business Chemistry publishes peer-reviewed papers (including case studies) and essays. Areas for possible publication in include: leadership issues in the chemical and biochemical industry, such as teamwork, team building, mentoring, coa...

  13. Orbital interactions in chemistry

    CERN Document Server

    Albright, Thomas A; Whangbo, Myung-Hwan

    2013-01-01

    Explains the underlying structure that unites all disciplines in chemistry Now in its second edition, this book explores organic, organometallic, inorganic, solid state, and materials chemistry, demonstrating how common molecular orbital situations arise throughout the whole chemical spectrum. The authors explore the relationships that enable readers to grasp the theory that underlies and connects traditional fields of study within chemistry, thereby providing a conceptual framework with which to think about chemical structure and reactivity problems. Orbital Interactions

  14. USSR Report, Chemistry

    National Research Council Canada - National Science Library

    1986-01-01

    This USSR Report on Chemistry contains articles on Aerosols, Adsorption, Biochemistry, Catalysis, Chemical Industry, Coal Gasification, Electrochemistry, Explosives and Explosions, Fertilizers, Food...

  15. Advances in quantum chemistry

    CERN Document Server

    Sabin, John R

    2013-01-01

    Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features

  16. Canopy Chemistry (OTTER)

    Data.gov (United States)

    National Aeronautics and Space Administration — Canopy characteristics: leaf chemistry, specific leaf area, LAI, PAR, IPAR, NPP, standing biomass--see also: Meteorology (OTTER) for associated meteorological...

  17. Solution phase combinatorial chemistry.

    Science.gov (United States)

    Merritt, A T

    1998-06-01

    Combinatorial chemistry and parallel array synthesis techniques are now used extensively in the drug discovery process. Although published literature has been dominated by solid phase chemistry approaches, the use of solution phase techniques has also been widely explored. This review considers the advantages and disadvantages of choosing solution phase approaches in the various stages of drug discovery and optimisation, and assesses the practical issues related to these approaches. The uses of standard solution chemistry, the related liquid phase approach, and of supported materials to enhance solution phase chemistry are all illustrated by a comprehensive review of the published literature over the past three years.

  18. Elements of environmental chemistry

    National Research Council Canada - National Science Library

    Hites, R. A; Raff, Jonathan D

    2012-01-01

    ... more. Extensively revised, updated, and expanded, this second edition includes new chapters on atmospheric chemistry, climate change, and polychlorinated biphenyls and dioxins, and brominated flame retardants...

  19. Computational Chemistry for Kids

    National Research Council Canada - National Science Library

    Naef, Olivier

    2000-01-01

    This article aims to show that computational chemistry is not exclusively restricted to molecular energy and structure calculations but also includes chemical process control and reaction simulation...

  20. Green Chemistry Pedagogy

    Science.gov (United States)

    Kolopajlo, Larry

    2017-02-01

    This chapter attempts to show how the practice of chemistry teaching and learning is enriched by the incorporation of green chemistry (GC) into lectures and labs. To support this viewpoint, evidence from a wide range of published papers serve as a cogent argument that GC attracts and engages both science and nonscience students, enhances chemistry content knowledge, and improves the image of the field, while preparing the world for a sustainable future. Published pedagogy associated with green and sustainable chemistry is critically reviewed and discussed.

  1. Modern Trends in Inorganic Chemistry

    Indian Academy of Sciences (India)

    Unknown

    projections of research in frontier areas of inorganic chemistry, includ- ing organometallics, bio-inorganic chemistry, catalysis and materials chemistry. We do hope that the wide range of topics covered in this Issue reflect the current trends of research in inorganic chemistry in India and prac- titioners of inorganic chemistry ...

  2. Diversity in Medicinal Chemistry.

    Science.gov (United States)

    Peralta, David

    2018-01-08

    The wide world of medicinal chemistry: We look back at our activities in 2017, particularly the expansion of the journal's scope to nanomedicine and why we need a more inclusive medicinal chemistry journal. Additionally, we look at upcoming special issues and developments for ChemPubSoc Europe in 2018. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Chemistry in Microfluidic Channels

    Science.gov (United States)

    Chia, Matthew C.; Sweeney, Christina M.; Odom, Teri W.

    2011-01-01

    General chemistry introduces principles such as acid-base chemistry, mixing, and precipitation that are usually demonstrated in bulk solutions. In this laboratory experiment, we describe how chemical reactions can be performed in a microfluidic channel to show advanced concepts such as laminar fluid flow and controlled precipitation. Three sets of…

  4. Exercises in Computational Chemistry

    DEFF Research Database (Denmark)

    Spanget-Larsen, Jens

    2016-01-01

    A selection of HyperChem© PC-exercises in computational chemistry. Answers to most questions are appended (Roskilde University 2014-16).......A selection of HyperChem© PC-exercises in computational chemistry. Answers to most questions are appended (Roskilde University 2014-16)....

  5. The Breath of Chemistry

    DEFF Research Database (Denmark)

    Josephsen, Jens

    The present preliminary text is a short thematic presentation in biological inorganic chemistry meant to illustrate general and inorganic (especially coordination) chemistry in biochemistry. The emphasis is on molecular models to explain features of the complicated mechanisms essential to breathing...

  6. Movies in Chemistry Education

    Science.gov (United States)

    Pekdag, Bulent; Le Marechal, Jean-Francois

    2010-01-01

    This article reviews numerous studies on chemistry movies. Movies, or moving pictures, are important elements of multimedia and signify a privileged or motivating means of presenting knowledge. Studies on chemistry movies show that the first movie productions in this field were devoted to university lectures or documentaries. Shorter movies were…

  7. Chemistry of americium

    Energy Technology Data Exchange (ETDEWEB)

    Schulz, W.W.

    1976-01-01

    Essential features of the descriptive chemistry of americium are reviewed. Chapter titles are: discovery, atomic and nuclear properties, collateral reading, production and uses, chemistry in aqueous solution, metal, alloys, and compounds, and, recovery, separation, purification. Author and subject indexes are included. (JCB)

  8. Chemistry is Evergreen

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 14; Issue 3. Chemistry is Everygreen - 2008 Nobel Prize in Chemistry. Swagata Dasgupta. General Article Volume 14 Issue 3 March 2009 pp 248-258. Fulltext. Click here to view fulltext PDF. Permanent link:

  9. Transuranic Computational Chemistry.

    Science.gov (United States)

    Kaltsoyannis, Nikolas

    2018-02-26

    Recent developments in the chemistry of the transuranic elements are surveyed, with particular emphasis on computational contributions. Examples are drawn from molecular coordination and organometallic chemistry, and from the study of extended solid systems. The role of the metal valence orbitals in covalent bonding is a particular focus, especially the consequences of the stabilization of the 5f orbitals as the actinide series is traversed. The fledgling chemistry of transuranic elements in the +II oxidation state is highlighted. Throughout, the symbiotic interplay of experimental and computational studies is emphasized; the extraordinary challenges of experimental transuranic chemistry afford computational chemistry a particularly valuable role at the frontier of the periodic table. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Biosynthetic inorganic chemistry.

    Science.gov (United States)

    Lu, Yi

    2006-08-25

    Inorganic chemistry and biology can benefit greatly from each other. Although synthetic and physical inorganic chemistry have been greatly successful in clarifying the role of metal ions in biological systems, the time may now be right to utilize biological systems to advance coordination chemistry. One such example is the use of small, stable, easy-to-make, and well-characterized proteins as ligands to synthesize novel inorganic compounds. This biosynthetic inorganic chemistry is possible thanks to a number of developments in biology. This review summarizes the progress in the synthesis of close models of complex metalloproteins, followed by a description of recent advances in using the approach for making novel compounds that are unprecedented in either inorganic chemistry or biology. The focus is mainly on synthetic "tricks" learned from biology, as well as novel structures and insights obtained. The advantages and disadvantages of this biosynthetic approach are discussed.

  11. The Ulam Index: Methods of Theoretical Computer Science Help in Identifying Chemical Substances

    Science.gov (United States)

    Beltran, Adriana; Salvador, James

    1997-01-01

    In this paper, we show how methods developed for solving a theoretical computer problem of graph isomorphism are used in structural chemistry. We also discuss potential applications of these methods to exobiology: the search for life outside Earth.

  12. Korean Kimchi Chemistry: A Multicultural Chemistry Connection

    Science.gov (United States)

    Murfin, Brian

    2009-01-01

    Connecting science with different cultures is one way to interest students in science, to relate science to their lives, and at the same time to broaden their horizons in a variety of ways. In the lesson described here, students make kimchi, a delicious and popular Korean dish that can be used to explore many important chemistry concepts,…

  13. Simple Computation of the Heat of Formation and Density from Theoretically Predicted Values

    Science.gov (United States)

    2012-09-01

    Hare, J. J.; Byrd, E.F.C. J. Phys. Chem. A 2007, 111 (42), 10874–10879. 4. Atkins , P. W. Physical Chemistry ; Oxford University Press: Oxford, 1982...Solvent Interactions, (Politzer P.; Murray, J. S., Editors), Theoretical and Computational Chemistry 1994, 1, Elsevier Scientific, Amsterdam, pp. 243

  14. Annual Report 1984. Chemistry Department

    DEFF Research Database (Denmark)

    Funck, Jytte; Nielsen, Ole John

    This report contains a brief survey of the main activities in the Chemistry Department. All articles and reports published and lectures given in 1984 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry, an......, analytical- and organic chemistry, environmental chemistry, polymer chemistry, geochemistry and waste disposal, radical chemistry, positron annihilation, mineral processing, and general.......This report contains a brief survey of the main activities in the Chemistry Department. All articles and reports published and lectures given in 1984 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry...

  15. Pharmacy and Chemistry in the Eighteenth Century: What Lessons for the History of Science?

    Science.gov (United States)

    Simon, Jonathan

    2014-01-01

    This essay questions the continuity of chemistry across the eighteenth century based on an analysis of its relationship to pharmacy in France. Comparing a text by Nicolas Lémery (1675) with one by Antoine Baumé (1773), the article argues for a key transformation in chemistry across this period. The elimination of the practical side of pharmacy (indications and dosages) from chemistry texts is symptomatic of a reorientation of chemistry toward more theoretical or philosophical concerns. The essay considers several possible explanations for this change in orientation, including developments within pharmacy, but in the end privileges an approach in terms of the changing publics for chemistry in eighteenth-century France.

  16. Theoretical nuclear physics

    CERN Document Server

    Blatt, John M

    1979-01-01

    A classic work by two leading physicists and scientific educators endures as an uncommonly clear and cogent investigation and correlation of key aspects of theoretical nuclear physics. It is probably the most widely adopted book on the subject. The authors approach the subject as ""the theoretical concepts, methods, and considerations which have been devised in order to interpret the experimental material and to advance our ability to predict and control nuclear phenomena.""The present volume does not pretend to cover all aspects of theoretical nuclear physics. Its coverage is restricted to

  17. Gas-Phase Theoretical Kinetics for Astrochemistry

    Science.gov (United States)

    Klippenstein, Stephen

    2013-05-01

    We will survey a number of our applications of ab initio theoretical kinetics to reactions of importance to astrochemistry. Illustrative examples will be taken from our calculations for (i) interstellar chemistry, (ii) Titan's atmospheric chemistry, and (iii) the chemistry of extrasolar giant planets. For low temperature interstellar chemistry, careful consideration of the long-range expansion of the potential allows for quantitative predictions of the kinetics. Our recent calculations for the reactions of H3+ with O(3P) and with CO suggest an increase of the predicted destruction rate of H3+ by a factor of 2.5 to 3.0 for temperatures that are typical of dense clouds. Further consideration of the interplay between spin-orbit and multipole terms for open-shell atomic fragments allows us to predict the kinetics for a number of the reactions that have been listed as important reactions for interstellar chemical modeling [V. Wakelam, I. W. M. Smith, E. Herbst, J. Troe, W. Geppert, et al. Space Science Rev., 156, 13-72, 2010]. Our calculations for Titan's atmosphere demonstrate the importance of radiative emission as a stabilization process in the low-pressure environment of Titan's upper atmosphere. Theory has also helped to illuminate the role of various reactions in both Titan's atmosphere and in extrasolar planetary atmospheres. Comparisons between theory and experiment have provided a more detail understanding of the kinetics of PAH dimerization. High level predictions of thermochemical properties are remarkably accurate, and allow us to provide important data for studying P chemistry in planetary atmospheres. Finally, our study of O(3P) + C3 provides an example of a case where theory provides suggestive but not definitive results, and further experiments are clearly needed.

  18. Gas Phase Theoretical Kinetics for Astrochemistry

    Science.gov (United States)

    Klippenstein, Stephen J.; Georgievskii, Y.; Harding, L. B.

    2012-05-01

    We will survey a number of our applications of ab initio theoretical kinetics to reactions of importance to astrochemistry. Illustrative examples will be taken from our calculations for (i) interstellar chemistry, (ii) Titan’s atmospheric chemistry, and (iii) the chemistry of extrasolar giant planets. For low temperature interstellar chemistry, careful consideration of the long-range expansion of the potential allows for quantitative predictions of the kinetics. Our recent calculations for the reactions of H3+ with O(3P) and with CO suggest an increase of the predicted destruction rate of H3+ by a factor of 2.5 to 3.0 for temperatures that are typical of dense clouds. Further consideration of the interplay between spin-orbit and multipole terms for open-shell atomic fragments allows us to predict the kinetics for a number of the reactions that have been listed as important reactions for interstellar chemical modeling [V. Wakelam, I. W. M. Smith, E. Herbst, J. Troe, W. Geppert, et al. Space Science Rev., 156, 13-72, 2010]. Our calculations for Titan’s atmosphere demonstrate the importance of radiative emission as a stabilization process in the low-pressure environment of Titan’s upper atmosphere. Theory has also helped to illuminate the role of various reactions in both Titan’s atmosphere and in extrasolar planetary atmospheres. Comparisons between theory and experiment have provided a more detail understanding of the kinetics of PAH dimerization. High level predictions of thermochemical properties are remarkably accurate, and allow us to provide important data for studying P chemistry in planetary atmospheres. Finally, our study of O(3P) + C3 provides an example of a case where theory provides suggestive but not definitive results, and further experiments are clearly needed.

  19. Experimental and theoretical advances in fluid dynamics

    CERN Document Server

    Klapp, Jaime; Fuentes, Oscar Velasco

    2011-01-01

    The book is comprised of lectures and selected contributions presented at the Enzo Levi and XVI Annual Meeting of the Fluid Dynamic Division of the Mexican Physical Society in 2010. It is aimed at fourth year undergraduate and graduate students, as well as scientists in the fields of physics, engineering and chemistry with an interest in fluid dynamics from the experimental and theoretical point of view. The lectures are introductory and avoid the use of complicated mathematics. The other selected contributions are also geared to fourth year undergraduate and graduate students. The fluid dynam

  20. Mathematics for physical chemistry

    CERN Document Server

    Mortimer, Robert G

    2013-01-01

    Mathematics for Physical Chemistry is the ideal supplementary text for practicing chemists and students who want to sharpen their mathematics skills while enrolled in general through physical chemistry courses. This book specifically emphasizes the use of mathematics in the context of physical chemistry, as opposed to being simply a mathematics text. This 4e includes new exercises in each chapter that provide practice in a technique immediately after discussion or example and encourage self-study. The early chapters are constructed around a sequence of mathematical topics, wit

  1. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

    Gas Phase Ion Chemistry, Volume 1 covers papers on the advances of gas phase ion chemistry. The book discusses the advances in flow tubes and the measurement of ion-molecule rate coefficients and product distributions; the ion chemistry of the earth's atmosphere; and the classical ion-molecule collision theory. The text also describes statistical methods in reaction dynamics; the state selection by photoion-photoelectron coincidence; and the effects of temperature and pressure in the kinetics of ion-molecule reactions. The energy distribution in the unimolecular decomposition of ions, as well

  2. Spatially Resolved Artificial Chemistry

    DEFF Research Database (Denmark)

    Fellermann, Harold

    2009-01-01

    Although spatial structures can play a crucial role in chemical systems and can drastically alter the outcome of reactions, the traditional framework of artificial chemistry is a well-stirred tank reactor with no spatial representation in mind. Advanced method development in physical chemistry has...... made a class of models accessible to the realms of artificial chemistry that represent reacting molecules in a coarse-grained fashion in continuous space. This chapter introduces the mathematical models of Brownian dynamics (BD) and dissipative particle dynamics (DPD) for molecular motion and reaction...

  3. Theoretical Computer Science

    DEFF Research Database (Denmark)

    2002-01-01

    The proceedings contains 8 papers from the Conference on Theoretical Computer Science. Topics discussed include: query by committee, linear separation and random walks; hardness results for neural network approximation problems; a geometric approach to leveraging weak learners; mind change...

  4. Theoretical physics and astrophysics

    CERN Document Server

    Ginzburg, Vitalii Lazarevich

    1979-01-01

    The aim of this book is to present, on the one hand various topics in theoretical physics in depth - especially topics related to electrodynamics - and on the other hand to show how these topics find applications in various aspects of astrophysics. The first text on theoretical physics and astrophysical applications, it covers many recent advances including those in X-ray, &ggr;-ray and radio-astronomy, with comprehensive coverage of the literature

  5. Chemistry with a Peel.

    Science.gov (United States)

    Borer, Londa; Larsen, Eric

    1997-01-01

    Presents experiments that introduce natural product chemistry into high school classrooms. In the laboratory activities, students isolate and analyze the oil in orange peels. Students also perform a steam distillation and learn about terpenes. (DDR)

  6. Indicators: Soil Chemistry

    Science.gov (United States)

    The chemical makeup of the soil can provide information on wetland condition, wetland water quality and services being provided by the wetland ecosystem. Analyzing soil chemistry reveals if the soil is contaminated with a toxic chemical or heavy metal.

  7. Microfluidics in inorganic chemistry.

    Science.gov (United States)

    Abou-Hassan, Ali; Sandre, Olivier; Cabuil, Valérie

    2010-08-23

    The application of microfluidics in chemistry has gained significant importance in the recent years. Miniaturized chemistry platforms provide controlled fluid transport, rapid chemical reactions, and cost-saving advantages over conventional reactors. The advantages of microfluidics have been clearly established in the field of analytical and bioanalytical sciences and in the field of organic synthesis. It is less true in the field of inorganic chemistry and materials science; however in inorganic chemistry it has mostly been used for the separation and selective extraction of metal ions. Microfluidics has been used in materials science mainly for the improvement of nanoparticle synthesis, namely metal, metal oxide, and semiconductor nanoparticles. Microfluidic devices can also be used for the formulation of more advanced and sophisticated inorganic materials or hybrids.

  8. Supplemental instruction in chemistry

    Science.gov (United States)

    Lundeberg, Mary A.

    This study was designed to measure some effects of supplemental instruction in chemistry. Supplemental instruction is a peer-led cooperative learning program that encourages students to develop conceptual understanding by articulating both understandings and misconceptions in a think-aloud fashion. Supplemental instruction was offered three hours weekly outside of class and lab time for students in four classes of General Organic and Biological Chemistry. Over a two-year period 108 students volunteered to participate in this program; 45 students did not participate. As measured by final grades in chemistry and responses to a questionnaire, supplemental instruction was effective in increasing students' achievement in chemistry. Further research is needed to determine the in-depth effects of supplemental instruction on students' learning, problem solving, and self-esteem.

  9. Electrostatics in Chemistry

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 4; Issue 7. Electrostatics in Chemistry - Molecular Electrostatic Potential: Visualization and Topography. Shridhar R Gadre Pravin K Bhadane. Series Article Volume 4 Issue 7 July 1999 pp 14-23 ...

  10. Applications of supramolecular chemistry

    CERN Document Server

    Schneider, Hans-Jörg

    2012-01-01

    ""The time is ripe for the present volume, which gathers thorough presentations of the numerous actually realized or potentially accessible applications of supramolecular chemistry by a number of the leading figures in the field. The variety of topics covered is witness to the diversity of the approaches and the areas of implementation…a broad and timely panorama of the field assembling an eminent roster of contributors.""-Jean-Marie Lehn, 1987 Noble Prize Winner in Chemistry

  11. Fundamentals of quantum chemistry

    CERN Document Server

    House, J E

    2004-01-01

    An introduction to the principles of quantum mechanics needed in physical chemistry. Mathematical tools are presented and developed as needed and only basic calculus, chemistry, and physics is assumed. Applications include atomic and molecular structure, spectroscopy, alpha decay, tunneling, and superconductivity. New edition includes sections on perturbation theory, orbital symmetry of diatomic molecules, the Huckel MO method and Woodward/Hoffman rules as well as a new chapter on SCF and Hartree-Fock methods. * This revised text clearly presents basic q

  12. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

    Gas Phase Ion Chemistry, Volume 2 covers the advances in gas phase ion chemistry. The book discusses the stabilities of positive ions from equilibrium gas-phase basicity measurements; the experimental methods used to determine molecular electron affinities, specifically photoelectron spectroscopy, photodetachment spectroscopy, charge transfer, and collisional ionization; and the gas-phase acidity scale. The text also describes the basis of the technique of chemical ionization mass spectrometry; the energetics and mechanisms of unimolecular reactions of positive ions; and the photodissociation

  13. Tropical Soil Chemistry

    DEFF Research Database (Denmark)

    Borggaard, Ole K.

    and environmental protection. Tropical Soil Chemistry by Ole K. Borggaard provides an overview of the composition, occurrence, properties, processes, formation, and environmental vulnerability of various tropical soil types (using American Soil Taxonomy for classification). The processes and the external factors...... soil chemical issues are also presented to assess when, why, and how tropical soils differ from soils in other regions. This knowledge can help agricultural specialists in the tropics establish sustainable crop production. Readers are assumed to be familiar with basic chemistry, physics...

  14. Impact of surface chemistry

    Science.gov (United States)

    Somorjai, Gabor A.; Li, Yimin

    2011-01-01

    The applications of molecular surface chemistry in heterogeneous catalyst technology, semiconductor-based technology, medical technology, anticorrosion and lubricant technology, and nanotechnology are highlighted in this perspective. The evolution of surface chemistry at the molecular level is reviewed, and the key roles of surface instrumentation developments for in situ studies of the gas–solid, liquid–solid, and solid–solid interfaces under reaction conditions are emphasized. PMID:20880833

  15. Expression of results in quantum chemistry physical chemistry division commission on physicochemical symbols, terminology and units

    CERN Document Server

    Whiffen, D H

    2013-01-01

    Expression of Results in Quantum Chemistry recommends the appropriate insertion of physical constants in the output information of a theoretical paper in order to make the numerical end results of theoretical work easily transformed to SI units by the reader. The acceptance of this recommendation would circumvent the need for a set of atomic units each with its own symbol and name. It is the traditional use of the phrase """"atomic units"""" in this area which has obscured the real problem. The four SI dimensions of length, mass, time, and current require four physical constants to be permitte

  16. Ab initio wavefunctions in bioinorganic chemistry: More than a succès d’estime?

    OpenAIRE

    Ghosh, Abhik

    2011-01-01

    Dedicated to the memory of Björn Roos (1937–2010), one of the fathers of modern multiconfigurational quantum chemistry, who also cared deeply about chemical applications, and a fun and inspiring friend to countless theoretically oriented chemists.

  17. High-energy chemistry of formamide: A unified mechanism of nucleobase formation

    Czech Academy of Sciences Publication Activity Database

    Ferus, M.; Nesvorný, D.; Šponer, J.; Kubelík, Petr; Michalčíková, R.; Shestivska, V.; Šponer, J.E.; Civiš, S.

    2015-01-01

    Roč. 112, č. 3 (2015), s. 657-662 ISSN 0027-8424 Institutional support: RVO:68378271 Keywords : origin of life * asteroid impact * biomolecules * LIDB Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 9.423, year: 2015

  18. Using Green Chemistry and Engineering Principles to Design, Assess, and Retrofit Chemical Processes for Sustainability

    Science.gov (United States)

    The concepts of green chemistry and engineering (GC&E) have been promoted as an effective qualitative framework for developing more sustainable chemical syntheses, processes, and material management techniques. This has been demonstrated by many theoretical and practical cases. I...

  19. Constructing Understandings of the Mole Concept: Interactions of Chemistry Text, Teacher and Learners.

    Science.gov (United States)

    Larson, Jane O.

    Due to its abstract, theoretical nature, the mole concept has been recognized as one of the most difficult topics to teach and learn within the chemistry curriculum. The purpose of this study was to chronicle the development of high school students' conceptions of the mole following a period of instruction in a chemistry class. This investigation…

  20. Phase Equilibrium, Chemical Equilibrium, and a Test of the Third Law: Experiments for Physical Chemistry.

    Science.gov (United States)

    Dannhauser, Walter

    1980-01-01

    Described is an experiment designed to provide an experimental basis for a unifying point of view (utilizing theoretical framework and chemistry laboratory experiments) for physical chemistry students. Three experiments are described: phase equilibrium, chemical equilibrium, and a test of the third law of thermodynamics. (Author/DS)

  1. Molecular Physics: Theoretical Principles and Experimental Methods

    Science.gov (United States)

    Demtröder, Wolfgang

    2005-11-01

    The richly illustrated book comprehensively explains the important principles of diatomic and polyatomic molecules and their spectra in two separate, distinct parts. The first part concentrates on the theoretical aspects of molecular physics, such as the vibration, rotation, electronic states, potential curves, and spectra of molecules. The different methods of approximation for the calculation of electronic wave functions and their energy are also covered. The introduction of basics terms used in group theory and their meaning in molecular physics enables an elegant description of polyatomic molecules and their symmetries. Molecular spectra and the dynamic processes involved in their excited states are given its own chapter. The theoretical part then concludes with a discussion of the field of Van der Waals molecules and clusters. The second part is devoted entirely to experimental techniques, such as laser, Fourier, NMR, and ESR spectroscopies, used in the fields of physics, chemistry, biology, and material science. Time-resolved measurements and the influence of chemical reactions by coherent controls are also treated. A list of general textbooks and specialized literature is provided for further reading. With specific examples, definitions, and notes integrated within the text to aid understanding, this is suitable for undergraduates and graduates in physics and chemistry with a knowledge of atomic physics and familiar with the basics of quantum mechanics.

  2. Recent Advances in the Chemistry of Pentafulvenes.

    Science.gov (United States)

    Preethalayam, Preethanuj; Krishnan, K Syam; Thulasi, Sreeja; Chand, S Sarath; Joseph, Jomy; Nair, Vijay; Jaroschik, Florian; Radhakrishnan, K V

    2017-03-08

    Pentafulvenes are a unique class of compounds that originally attracted attention due to their propensity to display nonbenzenoid aromaticity. Subsequently, they were recognized as valuable synthons for the construction of a wide range of compounds by virtue of their ability to display multiple cycloaddition profiles. Naturally, this area of organic chemistry has experienced rapid growth over the last five decades, fueled by elegant work showcasing the unique reactivity of pentafulvenes in a plethora of cycloaddition reactions. In this Review, we have attempted to provide a systematic account of the methods for the generation of pentafulvenes, their rich and varied cycloaddition chemistry, organometallic reactions, and theoretical studies that support their versatility. Further, we have highlighted their applications in the synthesis of a variety of complex structural frameworks. It is our conviction that this Review will be useful to a wide range of chemists, and will spur further research in this promising area.

  3. Laser experiments for chemistry and physics

    CERN Document Server

    Compton, Robert N

    2016-01-01

    Lasers are employed throughout science and technology, in fundamental research, the remote sensing of atmospheric gases or pollutants, communications, medical diagnostics and therapies, and the manufacturing of microelectronic devices. Understanding the principles of their operation, which underlie all of these areas, is essential for a modern scientific education. This text introduces the characteristics and operation of lasers through laboratory experiments designed for the undergraduate curricula in chemistry and physics. Introductory chapters describe the properties of light, the history of laser invention, the atomic, molecular, and optical principles behind how lasers work, and the kinds of lasers available today. Other chapters include the basic theory of spectroscopy and computational chemistry used to interpret laser experiments. Experiments range from simple in-class demonstrations to more elaborate configurations for advanced students. Each chapter has historical and theoretical background, as well...

  4. Chemistry beyond positivism.

    Science.gov (United States)

    Brandt, Werner W

    2003-05-01

    Chemistry is often thought to be quite factual, and therefore might be considered close to the "positivist" ideal of a value-free science. A closer look, however, reveals that the field is coupled to the invisible realm of values, meanings, and purpose in various ways, and chemists interact with that realm loosely and unevenly. Tacit knowledge is one important locus of such interactions. We are concerned in this essay with two questions. What is the nature of the knowledge when we are in the early stages of discovery? and In what ways does the hidden reality we are seeking affect our search for an understanding of it? The first question is partly answered by Polanyi's theory of tacit knowledge, while the second one leads us to realize the limitations of our language when discussing "reality"-or certain chemical experimental results. A strictly positivist approach is of little use, but so is the opposite, the complete disregard of facts. The contrast between positivism and non-formulable aspects of scientific reasoning amounts to a paradox that needs to be analyzed and can lead to a "connected" chemistry. This in turn resembles networks described by Schweber and is more concerned than the chemistry "as it is" with aspects such as the image of chemistry, the challenges chemists face as citizens, and chemistry in liberal education.

  5. Calorific values and combustion chemistry of animal manure

    Science.gov (United States)

    Combustion chemistry and calorific value analyses are the fundamental information for evaluating different biomass waste-to-energy conversion operations. Specific chemical exergy of manure and other biomass feedstock will provide a measure for the theoretically maximum attainable energy. The specifi...

  6. Motivational Beliefs and Learning Strategies in Organic Chemistry

    Science.gov (United States)

    Lynch, Douglas Jay; Trujillo, Hernando

    2011-01-01

    Students enter college chemistry courses with different sources of motivation, appropriate or inappropriate assumptions about their probability of success and how to study. This study is theoretically aligned with self-regulated learning research. Clearly, academic performance is closely related to student motivational beliefs and learning…

  7. Riemann and Theoretical Physics

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 11; Issue 11. Riemann and Theoretical Physics. Joseph Samuel. General Article Volume 11 Issue 11 November 2006 pp 56-60. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/011/11/0056-0060. Keywords.

  8. A Linguistic Theoretical Exercise

    African Journals Online (AJOL)

    Nekky Umera

    communication with other people in the environment which they find themselves. This paper aims at carrying out linguistic theoretical exercise as regards the use of the English primary auxiliary verbs. The paper also aims at exposing the rate at which speakers of English Language misuse the. English primary auxiliary ...

  9. Social Assistance: Theoretical Underpinnings

    African Journals Online (AJOL)

    user

    Minas Hiruy. 90. Reflections: Social assistance: theoretical underpinnings. Minas Hiruy. 1. Key words: marginalized community, social assistance, social welfare, MDGs, development. The case of the marginalized and how society regarded or responded to the same has played a significant part in shaping human history ...

  10. Department of Theoretical Physics

    Energy Technology Data Exchange (ETDEWEB)

    Kwiecinski, J. [Institute of Nuclear Physics, Cracow (Poland)

    1994-12-31

    The research done at the Department of Theoretical Physics of the Niewodniczanski Institute of Nuclear Physics in 1993 is presented. The research program includes: - the role of Galilean relativity principle in quantum mechanics, dense and/or hot hadronic matter and the structure of hadrons studied in particle and nuclear interactions.

  11. Department of Theoretical Physics

    Energy Technology Data Exchange (ETDEWEB)

    Kwiecinski, J. [Institute of Nuclear Physics, Cracow (Poland)

    1992-12-31

    The research done at the Department of Theoretical Physics of the Niewodniczanski Institute of Nuclear Physics in 1991 are presented. The research program includes: the role of Galilean relativity principle in quantum mechanics, dense and/or hot hadronic matter and the structure of hadrons studied in particle and nuclear interactions.

  12. Theoretical Aspects of Translation.

    Science.gov (United States)

    House, Juliane M.

    This study attempts to bring some clarification into the concept of translation, especially into the theoretical problems presented by the difficulties of translation. The following aspects of the question are treated: (1) translation in the past and present, including the controversy over translation as an art or a science, the relevance of…

  13. Collaborative Physical Chemistry Projects Involving Computational Chemistry

    Science.gov (United States)

    Whisnant, David M.; Howe, Jerry J.; Lever, Lisa S.

    2000-02-01

    The physical chemistry classes from three colleges have collaborated on two computational chemistry projects using Quantum CAChe 3.0 and Gaussian 94W running on Pentium II PCs. Online communication by email and the World Wide Web was an important part of the collaboration. In the first project, students used molecular modeling to predict benzene derivatives that might be possible hair dyes. They used PM3 and ZINDO calculations to predict the electronic spectra of the molecules and tested the predicted spectra by comparing some with experimental measurements. They also did literature searches for real hair dyes and possible health effects. In the final phase of the project they proposed a synthetic pathway for one compound. In the second project the students were asked to predict which isomer of a small carbon cluster (C3, C4, or C5) was responsible for a series of IR lines observed in the spectrum of a carbon star. After preliminary PM3 calculations, they used ab initio calculations at the HF/6-31G(d) and MP2/6-31G(d) level to model the molecules and predict their vibrational frequencies and rotational constants. A comparison of the predictions with the experimental spectra suggested that the linear isomer of the C5 molecule was responsible for the lines.

  14. Reaction chemistry of cerium

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-01-01

    It is truly ironic that a synthetic organic chemist likely has far greater knowledge of the reaction chemistry of cerium(IV) than an inorganic colleague. Cerium(IV) reagents have long since been employed as oxidants in effecting a wide variety of organic transformations. Conversely, prior to the late 1980s, the number of well characterized cerium(IV) complexes did not extend past a handful of known species. Though in many other areas, interest in the molecular chemistry of the 4f-elements has undergone an explosive growth over the last twenty years, the chemistry of cerium(IV) has for the most part been overlooked. This report describes reactions of cerium complexes and structure.

  15. Air Composition and Chemistry

    Science.gov (United States)

    Brimblecombe, Peter

    1996-01-01

    This book is about the atmosphere and humanity's influence on it. For this new edition, Brimblecombe has rewritten and updated much of the book. In the early chapters, he discusses the geochemical, biological and maritime sources of the trace gases. Next, he examines the chemistry of atmospheric gases, suspended particles, and rainfall. After dealing with the natural atmosphere, he examines the sources of air pollution and its effects, with all scenarios updated from the last edition. Scenarios include decline in health, damage to plants and animals, indoor pollution, and acid rain. The final chapters, also revised, are concerned with the chemistry and evolution of the atmospheres of the planets of the solar system. Students with an interest in chemistry and the environmental sciences will find this book highly valuable.

  16. Mathematics for physical chemistry

    CERN Document Server

    Mortimer, Robert G

    2005-01-01

    Mathematics for Physical Chemistry, Third Edition, is the ideal text for students and physical chemists who want to sharpen their mathematics skills. It can help prepare the reader for an undergraduate course, serve as a supplementary text for use during a course, or serve as a reference for graduate students and practicing chemists. The text concentrates on applications instead of theory, and, although the emphasis is on physical chemistry, it can also be useful in general chemistry courses. The Third Edition includes new exercises in each chapter that provide practice in a technique immediately after discussion or example and encourage self-study. The first ten chapters are constructed around a sequence of mathematical topics, with a gradual progression into more advanced material. The final chapter discusses mathematical topics needed in the analysis of experimental data.* Numerous examples and problems interspersed throughout the presentations * Each extensive chapter contains a preview, objectives, and ...

  17. Ethics in Science: The Unique Consequences of Chemistry.

    Science.gov (United States)

    Kovac, Jeffrey

    2015-01-01

    This article discusses the ethical issues unique to the science and practice of chemistry. These issues arise from chemistry's position in the middle between the theoretical and the practical, a science concerned with molecules that are of the right size to directly affect human life. Many of the issues are raised by the central activity of chemistry--synthesis. Chemists make thousands of new substances each year. Many are beneficial, but others are threats. Since the development of the chemical industry in the nineteenth century, chemistry has contributed to the deterioration of the environment but has also helped to reduce pollution. Finally, we discuss the role of codes of ethics and whether the current codes of conduct for chemists are adequate for the challenges of today's world.

  18. Spins in chemistry

    CERN Document Server

    McWeeny, Roy

    2004-01-01

    Originally delivered as a series of lectures, this volume systematically traces the evolution of the ""spin"" concept from its role in quantum mechanics to its assimilation into the field of chemistry. Author Roy McWeeny presents an in-depth illustration of the deductive methods of quantum theory and their application to spins in chemistry, following the path from the earliest concepts to the sophisticated physical methods employed in the investigation of molecular structure and properties. Starting with the origin and development of the spin concept, the text advances to an examination of sp

  19. Chemistry WebBook

    Science.gov (United States)

    SRD 69 NIST Chemistry WebBook (Web, free access)   The NIST Chemistry WebBook contains: Thermochemical data for over 7000 organic and small inorganic compounds; thermochemistry data for over 8000 reactions; IR spectra for over 16,000 compounds; mass spectra for over 33,000 compounds; UV/Vis spectra for over 1600 compounds; electronic and vibrational spectra for over 5000 compounds; constants of diatomic molecules(spectroscopic data) for over 600 compounds; ion energetics data for over 16,000 compounds; thermophysical property data for 74 fluids.

  20. Dynamic Combinatorial Chemistry

    DEFF Research Database (Denmark)

    Lisbjerg, Micke

    This thesis is divided into seven chapters, which can all be read individually. The first chapter, however, contains a general introduction to the chemistry used in the remaining six chapters, and it is therefore recommended to read chapter one before reading the other chapters. Chapter 1...... is a general introductory chapter for the whole thesis. The history and concepts of dynamic combinatorial chemistry are described, as are some of the new and intriguing results recently obtained. Finally, the properties of a broad range of hexameric macrocycles are described in detail. Chapter 2 gives...

  1. Chemistry in second life.

    Science.gov (United States)

    Lang, Andrew S I D; Bradley, Jean-Claude

    2009-10-23

    This review will focus on the current level on chemistry research, education, and visualization possible within the multi-user virtual environment of Second Life. We discuss how Second Life has been used as a platform for the interactive and collaborative visualization of data from molecules and proteins to spectra and experimental data. We then review how these visualizations can be scripted for immersive educational activities and real-life collaborative research. We also discuss the benefits of the social networking affordances of Second Life for both chemists and chemistry students.

  2. The chemistry of silicon

    CERN Document Server

    Rochow, E G; Emeléus, H J; Nyholm, Ronald

    1975-01-01

    Pergamon Texts in Organic Chemistry, Volume 9: The Chemistry of Silicon presents information essential in understanding the chemical properties of silicon. The book first covers the fundamental aspects of silicon, such as its nuclear, physical, and chemical properties. The text also details the history of silicon, its occurrence and distribution, and applications. Next, the selection enumerates the compounds and complexes of silicon, along with organosilicon compounds. The text will be of great interest to chemists and chemical engineers. Other researchers working on research study involving s

  3. Atmospheric pseudohalogen chemistry

    OpenAIRE

    Lary, D. J.

    2004-01-01

    There are at least three reasons why hydrogen cyanide is likely to be significant for atmospheric chemistry. The first is well known, HCN is a product and marker of biomass burning. However, if a detailed ion chemistry of lightning is considered then it is almost certain than in addition to lightning producing NOx, it also produces HOx and HCN. Unlike NOx and HOx, HCN is long-lived and could therefore ...

  4. Progress in physical chemistry

    CERN Document Server

    Hempelmann, Rolf

    2008-01-01

    Progress in Physical Chemistry is a collection of recent ""Review Articles"" published in the ""Zeitschrift für Physikalische Chemie"". The second volume of Progress in Physical Chemistry is a collection of thematically closely related minireview articles written by the members of the Collaborative Research Centre (SFB) 277 of the German Research Foundation (DFG). These articles are based on twelve years of intense coordinated research efforts. Central topics are the synthesis and the characterization of interface-dominated, i.e. nanostructured materials, mainly in the solid state but also as

  5. Chemistry in Second Life

    Directory of Open Access Journals (Sweden)

    Bradley Jean-Claude

    2009-10-01

    Full Text Available Abstract This review will focus on the current level on chemistry research, education, and visualization possible within the multi-user virtual environment of Second Life. We discuss how Second Life has been used as a platform for the interactive and collaborative visualization of data from molecules and proteins to spectra and experimental data. We then review how these visualizations can be scripted for immersive educational activities and real-life collaborative research. We also discuss the benefits of the social networking affordances of Second Life for both chemists and chemistry students.

  6. Chemistry in microelectronics

    CERN Document Server

    Le Tiec, Yannick

    2013-01-01

    Microelectronics is a complex world where many sciences need to collaborate to create nano-objects: we need expertise in electronics, microelectronics, physics, optics and mechanics also crossing into chemistry, electrochemistry, as well as biology, biochemistry and medicine. Chemistry is involved in many fields from materials, chemicals, gases, liquids or salts, the basics of reactions and equilibrium, to the optimized cleaning of surfaces and selective etching of specific layers. In addition, over recent decades, the size of the transistors has been drastically reduced while the functionalit

  7. Applicative chemistry of tanning metallic heterocomplexes

    CERN Document Server

    Gaidau, Carmen

    2013-01-01

    The chemistry of heterocomplex compounds is a fascinating field for experts in chemical synthesis and structural analysis, and for technologists specializing in leather processing. This volume describes the vast theoretical and practical possibilities of exploiting the action synergism of metals with different collagen cross-linking capacity. The possibility of reducing chromium content from leather tanning agents by replacing it with other tanning metals has significant environmental implications and minimum changes in terms of quality and production costs of natural leather, and is a viable

  8. Theoretical atomic physics

    CERN Document Server

    Friedrich, Harald

    2017-01-01

    This expanded and updated well-established textbook contains an advanced presentation of quantum mechanics adapted to the requirements of modern atomic physics. It includes topics of current interest such as semiclassical theory, chaos, atom optics and Bose-Einstein condensation in atomic gases. In order to facilitate the consolidation of the material covered, various problems are included, together with complete solutions. The emphasis on theory enables the reader to appreciate the fundamental assumptions underlying standard theoretical constructs and to embark on independent research projects. The fourth edition of Theoretical Atomic Physics contains an updated treatment of the sections involving scattering theory and near-threshold phenomena manifest in the behaviour of cold atoms (and molecules). Special attention is given to the quantization of weakly bound states just below the continuum threshold and to low-energy scattering and quantum reflection just above. Particular emphasis is laid on the fundamen...

  9. Maternal filicide theoretical framework.

    Science.gov (United States)

    Mugavin, Marie

    2008-01-01

    The maternal filicide theoretical framework (MFTF) was developed to enrich the understanding of how traumatic experiences during formative years can affect a woman's relationship with her own child. Exposure to a known set of vulnerabilities can foster triggers that predispose a woman to respond impulsively and violently toward her child. Comprehensive assessment of vulnerable families is essential for the prevention of fatal and nonfatal abuse. The MFTF may be applied to both crimes.

  10. Silicene: Recent theoretical advances

    KAUST Repository

    Lew Yan Voon, L. C.

    2016-04-14

    Silicene is a two-dimensional allotrope of silicon with a puckered hexagonal structure closely related to the structure of graphene and that has been predicted to be stable. To date, it has been successfully grown in solution (functionalized) and on substrates. The goal of this review is to provide a summary of recent theoretical advances in the properties of both free-standing silicene as well as in interaction with molecules and substrates, and of proposed device applications.

  11. Robustness - theoretical framework

    DEFF Research Database (Denmark)

    Sørensen, John Dalsgaard; Rizzuto, Enrico; Faber, Michael H.

    2010-01-01

    More frequent use of advanced types of structures with limited redundancy and serious consequences in case of failure combined with increased requirements to efficiency in design and execution followed by increased risk of human errors has made the need of requirements to robustness of new struct...... of this fact sheet is to describe a theoretical and risk based framework to form the basis for quantification of robustness and for pre-normative guidelines....

  12. Electrochemical kinetics theoretical aspects

    CERN Document Server

    Vetter, Klaus J

    1967-01-01

    Electrochemical Kinetics: Theoretical Aspects focuses on the processes, methodologies, reactions, and transformations in electrochemical kinetics. The book first offers information on electrochemical thermodynamics and the theory of overvoltage. Topics include equilibrium potentials, concepts and definitions, electrical double layer and electrocapillarity, and charge-transfer, diffusion, and reaction overvoltage. Crystallization overvoltage, total overvoltage, and resistance polarization are also discussed. The text then examines the methods of determining electrochemical reaction mechanisms

  13. Chemistry: Experiments, Demonstrations and Other Activities Suggested for Chemistry.

    Science.gov (United States)

    New York State Education Dept., Albany. Bureau of Secondary Curriculum Development.

    This publication is a handbook used in conjunction with the course of study in chemistry developed through the New York State Education Department and The University of the State of New York. It contains experiments, demonstrations, and other activities for a chemistry course. Areas covered include the science of chemistry, the atomic structure of…

  14. Connected Chemistry--Incorporating Interactive Simulations into the Chemistry Classroom.

    Science.gov (United States)

    Stieff, Mike; Wilensky, Uri

    2003-01-01

    Describes a novel modeling and simulation package and assesses its impact on students' understanding of chemistry. Connected Chemistry was implemented inside the NetLogo modeling environment. Using Connected Chemistry, students employed problem -solving techniques characterized by stronger attempts at conceptual understanding and logical…

  15. Theoretical Developments in SUSY

    Science.gov (United States)

    Shifman, M.

    2009-01-01

    I am proud that I was personally acquainted with Julius Wess. We first met in 1999 when I was working on the Yuri Golfand Memorial Volume (The Many Faces of the Superworld, World Scientific, Singapore, 2000). I invited him to contribute, and he accepted this invitation with enthusiasm. After that, we met many times, mostly at various conferences in Germany and elsewhere. I was lucky to discuss with Julius questions of theoretical physics, and hear his recollections on how supersymmetry was born. In physics Julius was a visionary, who paved the way to generations of followers. In everyday life he was a kind and modest person, always ready to extend a helping hand to people who were in need of his help. I remember him telling me how concerned he was about the fate of theoretical physicists in Eastern Europe after the demise of communism. His ties with Israeli physicists bore a special character. I am honored by the opportunity to contribute an article to the Julius Wess Memorial Volume. I will review theoretical developments of the recent years in non-perturbative supersymmetry.

  16. Theoretical developments in SUSY

    Energy Technology Data Exchange (ETDEWEB)

    Shifman, M. [University of Minnesota, William I. Fine Theoretical Physics Institute, Minneapolis, MN (United States)

    2009-01-15

    I am proud that I was personally acquainted with Julius Wess. We first met in 1999 when I was working on the Yuri Golfand Memorial Volume (The Many Faces of the Superworld, World Scientific, Singapore, 2000). I invited him to contribute, and he accepted this invitation with enthusiasm. After that, we met many times, mostly at various conferences in Germany and elsewhere. I was lucky to discuss with Julius questions of theoretical physics, and hear his recollections on how supersymmetry was born. In physics Julius was a visionary, who paved the way to generations of followers. In everyday life he was a kind and modest person, always ready to extend a helping hand to people who were in need of his help. I remember him telling me how concerned he was about the fate of theoretical physicists in Eastern Europe after the demise of communism. His ties with Israeli physicists bore a special character. I am honored by the opportunity to contribute an article to the Julius Wess Memorial Volume. I review theoretical developments of the recent years in non-perturbative supersymmetry. (orig.)

  17. Myrrh--Commiphora chemistry.

    Science.gov (United States)

    Hanus, Lumír O; Rezanka, Tomás; Dembitsky, Valery M; Moussaieff, Arieh

    2005-06-01

    Myrrh and opopanax has been used throughout history in incense and as a perfume. Since Bible times it has been used for the treatment of wounds. The first attempts to identify content compounds were almost 100 years ago. In this review we discuss the present state of knowledge in the chemistry of substances of Commiphora spp.

  18. Elements of Chemistry

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 17; Issue 1. Elements of Chemistry. Antoine-Laurent Lavoisier. Classics Volume 17 Issue 1 January 2012 pp 92-100. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/017/01/0092-0100. Author Affiliations.

  19. Chemistry and Heritage

    Science.gov (United States)

    Vittoria Barbarulo, Maria

    2014-05-01

    Chemistry is the central science, as it touches every aspect of the society we live in and it is intertwined with many aspects of our culture; in particular, the strong link between Chemistry and Archaeology and Art History is being explored, offering a penetrating insight into an area of growing interest from an educational point of view. A series of vital and vibrant examples (i.e., ancient bronzes composition, colour changes due to natural pigment decomposition, marble degradation) has been proposed, on one hand, to improve student understanding of the relationship between cultural and scientific issues arising from the examination, the conservation, and the maintenance of cultural Heritage, on the other, to illustrate the role of the underlying Chemistry. In some case studies, a survey of the most relevant atmospheric factors, which are involved in the deterioration mechanisms, has also been presented to the students. First-hand laboratory experiences have been providing an invaluable means of discovering the full and varied world of Chemistry. Furthermore, the promotion of an interdisciplinary investigation of a famous painting or fresco, involving the study of its nature and significance, the definition of its historical context, any related literature, the chemical knowledge of the materials used, may be an excellent occasion to experiment the Content and Language Integrated Learning (CLIL). The aim of this approach is to convey the important message that everyone has the responsibility to care for and preserve Heritage for the benefit of present and future generations.

  20. Concept of Green Chemistry

    Indian Academy of Sciences (India)

    Srimath

    Chemistry has provided valuable materials in the form of medi- cines, food products, cosmetics, dyes, paints, agrochemicals, biomolecules, high-tech substances like polymers, liquid crystals and nanoparticles. Chemists have used their knowledge and skill to prepare a large number of new materials which are far better.

  1. Chemistry at the Nanoscale

    Indian Academy of Sciences (India)

    Program, School of Medicine and Dentistry, University of. Rochester, New York. His research interests are in studying the structure, function, interaction and the chemistry of biomolecules as well as their assemblies and networks. Ram Ramaswamy teaches in the Schools of Physical. Sciences (SPS) and. Computational and.

  2. Chemistry in the Troposphere.

    Science.gov (United States)

    Chameides, William L.; Davis, Douglas D.

    1982-01-01

    Topics addressed in this review of chemistry in the troposphere (layer of atmosphere extending from earth's surface to altitude of 10-16km) include: solar radiation/winds; earth/atmosphere interface; kinetic studies of atmospheric reactions; tropospheric free-radical photochemistry; instruments for nitric oxide detection; sampling…

  3. News: Green Chemistry & Technology

    Science.gov (United States)

    A series of 21 articles focused on different features of green chemistry in a recent issue of Chemical Reviews. Topics extended over a wide range to include the design of sustainable synthetic processes to biocatalysis. A selection of perspectives follows as part of this colu

  4. Electrostatics in Chemistry

    Indian Academy of Sciences (India)

    For an excellent summary of the field of supramolecular chemistry, readers are referred to the article by J-M Lehn in Resonance, VaLl,. No.3, p.39, 1996. Electrostatics plays an important role in weak intermolecular interactions. The present series is aimed at understanding these electrostatic aspects. This article presents the.

  5. Electrostatics in Chemistry

    Indian Academy of Sciences (India)

    Electrostatics in Chemistry. 3. Molecular Electrostatic Potential: Visualization and Topography. Shridhar R Gadre and Pravin K Bhadane. 1 1. Basic Principles, Resona- nce, Vol.4, No.2, 11-19, 1999. 2. Electrostatic Potentials of. Atoms, Ions and Molecules,. Resonance, Vol.4, No.5, 40-51,. 1999. Topographical features of the ...

  6. The Chemistry of Griseofulvin

    DEFF Research Database (Denmark)

    Petersen, Asger Bjørn; Rønnest, Mads Holger; Larsen, Thomas Ostenfeld

    2014-01-01

    Specific synthetic routes are presented in schemes to illustrate the chemistry, and the analogs are presented in a table format to give an accessible overview of the structures. Several patents have been published regarding the properties of griseofulvin and its derivatives including synthesis...

  7. Tunnelling Effects in Chemistry

    Indian Academy of Sciences (India)

    IAS Admin

    Tunnelling Effects in Chemistry. Molecules in the Strange Quantum World. Sharmistha Karmakar, Deepthi Jose and Ayan Datta. (left) Sharmistha Karmakar is doing her PhD in the group of. Ayan Datta, IACS,. Kolkata. Her research interests are modelling molecules with strong optical absorbtion and emission properties.

  8. Analytical Chemistry Laboratory

    Science.gov (United States)

    Anderson, Mark

    2013-01-01

    The Analytical Chemistry and Material Development Group maintains a capability in chemical analysis, materials R&D failure analysis and contamination control. The uniquely qualified staff and facility support the needs of flight projects, science instrument development and various technical tasks, as well as Cal Tech.

  9. Forensic Chemistry Training

    Directory of Open Access Journals (Sweden)

    Zuhal GERÇEK

    2012-01-01

    Full Text Available Increasing the types of terrorism and crime nowadays, the importance of the forensic sciences can be bett er understood. Forensic science is the application of the wide spectrum of science to answer the question of legal system. It contains the application of the principles, techniques and methods of basic sciences and its main aim is the determination of the physical facts which are important in legal situations. Forensic chemistry is the branch of chemistry which performs the chemical analysis of evidences that used in the courts. Forensic chemist is the professional chemist who analyzes the evidences from crime scene and reaches a result by application of tests. Th us, they have to have a special education. In forensic laboratories candidates who have chemistry/biochemistry undergraduate degree and took biology and forensic chemistry lectures are preferred. It is necessary to design graduate and undergraduate education to train a forensic chemist. Science education should be at the core of the undergraduate education. In addition to this strong laboratory education on both science and forensic science should be given. Th e graduate program of forensic science example should contain forensic science subjects, strong academic lectures on special subjects and research and laboratory components.

  10. Chemistry: The Middle Kingdom

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 12; Issue 7. Chemistry: The Middle Kingdom. Gautam R Desiraju. General Article Volume 12 Issue 7 July 2007 pp 44-60. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/012/07/0044-0060. Keywords.

  11. Symmetry in chemistry

    CERN Document Server

    Jaffé, Hans H

    1977-01-01

    This book, devoted exclusively to symmetry in chemistry and developed in an essentially nonmathematical way, is a must for students and researchers. Topics include symmetry elements and operations, multiple symmetry operations, multiplication tables and point groups, group theory applications, and crystal symmetry. Extensive appendices provide useful tables.

  12. Array processors in chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Ostlund, N.S.

    1980-01-01

    The field of attached scientific processors (''array processors'') is surveyed, and an attempt is made to indicate their present and possible future use in computational chemistry. The current commercial products from Floating Point Systems, Inc., Datawest Corporation, and CSP, Inc. are discussed.

  13. Teaching Chemistry. through Riddles

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 9; Issue 7. Teaching Chemistry through Riddles. Mala Das Sharma. Classroom Volume 9 Issue 7 July 2004 pp 74-76. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/009/07/0074-0076. Author Affiliations.

  14. Arrows in Chemistry

    Indian Academy of Sciences (India)

    IAS Admin

    reaction conditions, reagents and catalysts used in the chemical reaction are written on the chemical reaction arrow. For example,. Arrows in chemistry can be broadly classified as 'reaction arrows' and 'electron arrows'. While the former is used to describe the state or progress of a chemical reaction, the latter is used to.

  15. Tunnelling Effects in Chemistry

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 19; Issue 2. Tunnelling Effects in Chemistry: Molecules in the Strange Quantum World. Sharmistha Karmakar Deepthi Jose Ayan Datta. General Article Volume 19 Issue 2 February 2014 pp 160-174 ...

  16. Chemistry in a Nutshell.

    Science.gov (United States)

    Rupnow, John; And Others

    1995-01-01

    Presents an activity that involves making peanut butter in the laboratory as a way to teach students the chemistry concepts of emulsification, solubility, and formulation. Enables students to realize that they can actually create or modify the physical and sensory characteristics of peanut butter and taste the differences in their work. (JRH)

  17. Nobel Prize in Chemistry

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 9; Issue 4. Nobel Prize in Chemistry – 2003 The Gateway for Perfect Health. S M Srideshikan S K Srivatsa. General Article Volume 9 Issue 4 April 2004 pp 61-70. Fulltext. Click here to view fulltext PDF. Permanent link:

  18. Chemistry of Materials

    Indian Academy of Sciences (India)

    solid materials particularly metal oxides of various kinds. Then started intense activity in other classes of materials, including organics. It is no surprise that in the last few years, the two main streams of chemistry are directed towards biology and advanced materials. It is also not difficult to understand why chemists are getting ...

  19. Arrows in Chemistry

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 15; Issue 1. Arrows in Chemistry. Abirami Lakshminarayanan. General Article Volume 15 Issue 1 January 2010 pp 51-63. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/015/01/0051-0063. Keywords. Arrows ...

  20. Electrostatics in Chemistry

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 4; Issue 2. Electrostatics in Chemistry - Basic Principles. Shridhar R Gadre Pravin K Bhadane. Series Article Volume 4 Issue 2 February 1999 pp 8-19. Fulltext. Click here to view fulltext PDF. Permanent link:

  1. Chemistry: The Middle Kingdom

    Indian Academy of Sciences (India)

    2005-02-10

    Feb 10, 2005 ... Chemistry occupies a unique middle position between physics and mathematics on the one side and biology, .... The late nineteenth century saw the zenith of the industrial revolution, the emergence of capitalism and colo- .... of the processes occurring in living systems. Chemists were slow to recognize the ...

  2. Supramolecular analytical chemistry.

    Science.gov (United States)

    Anslyn, Eric V

    2007-02-02

    A large fraction of the field of supramolecular chemistry has focused in previous decades upon the study and use of synthetic receptors as a means of mimicking natural receptors. Recently, the demand for synthetic receptors is rapidly increasing within the analytical sciences. These classes of receptors are finding uses in simple indicator chemistry, cellular imaging, and enantiomeric excess analysis, while also being involved in various truly practical assays of bodily fluids. Moreover, one of the most promising areas for the use of synthetic receptors is in the arena of differential sensing. Although many synthetic receptors have been shown to yield exquisite selectivities, in general, this class of receptor suffers from cross-reactivities. Yet, cross-reactivity is an attribute that is crucial to the success of differential sensing schemes. Therefore, both selective and nonselective synthetic receptors are finding uses in analytical applications. Hence, a field of chemistry that herein is entitled "Supramolecular Analytical Chemistry" is emerging, and is predicted to undergo increasingly rapid growth in the near future.

  3. Colour chemistry in water

    OpenAIRE

    Cardona, Maria

    2015-01-01

    Atmospheric carbon dioxide (CO2) levels have increased dramatically in the last few decades. Famous for causing global warming, CO2 is also resulting in the acidification of seas and oceans. http://www.um.edu.mt/think/colour-chemistry-in-water/

  4. African mistletoes (loranthaceae); ethnopharmacology, chemistry ...

    African Journals Online (AJOL)

    African mistletoes (loranthaceae); ethnopharmacology, chemistry and medicinal values: An update. ... little is known about their biology (taxonomy, host/plant relationship, ecology, toxicology, physiological characteristics, etc.) and chemistry (chemical constituents' profile). Some pharmacological studies carried out on the ...

  5. Polymer Chemistry in High School.

    Science.gov (United States)

    Stucki, Roger

    1984-01-01

    Discusses why polymer chemistry should be added to the general chemistry curriculum and what topics are appropriate (listing traditional with related polymer topics). Also discusses when and how these topics should be taught. (JN)

  6. Discovering chemistry with an ab initio nanoreactor

    Science.gov (United States)

    Wang, Lee-Ping; Titov, Alexey; McGibbon, Robert; Liu, Fang; Pande, Vijay S.; Martínez, Todd J.

    2014-12-01

    Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provide detailed physical insight. Although theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor—a highly accelerated first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor, we show new pathways for glycine synthesis from primitive compounds proposed to exist on the early Earth, which provide new insight into the classic Urey-Miller experiment. These results highlight the emergence of theoretical and computational chemistry as a tool for discovery, in addition to its traditional role of interpreting experimental findings.

  7. Mathematical problems for chemistry students

    CERN Document Server

    Pota, Gyorgy

    2011-01-01

    Mathematical Problems for Chemistry Students has been compiled and written (a) to help chemistrystudents in their mathematical studies by providing them with mathematical problems really occurring in chemistry (b) to help practising chemists to activate their applied mathematical skills and (c) to introduce students and specialistsof the chemistry-related fields (physicists, mathematicians, biologists, etc.) intothe world of the chemical applications.Some problems of the collection are mathematical reformulations of those in the standard textbooks of chemistry, others we

  8. Aqueous Solution Chemistry of Plutonium

    Energy Technology Data Exchange (ETDEWEB)

    Clark, David L. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-01-28

    Things I have learned working with plutonium: Chemistry of plutonium is complex; Redox equilibria make Pu solution chemistry particularly challenging in the absence of complexing ligands; Understanding this behavior is key to successful Pu chemistry experiments; There is no suitable chemical analog for plutonium.

  9. Six Pillars of Organic Chemistry

    Science.gov (United States)

    Mullins, Joseph J.

    2008-01-01

    This article describes an approach to teaching organic chemistry, which is to have students build their knowledge of organic chemistry upon a strong foundation of the fundamental concepts of the subject. Specifically, the article focuses upon a core set of concepts that I call "the six pillars of organic chemistry": electronegativity, polar…

  10. MINIATURIZING CHEMISTRY THE ECOLOGICAL ALTERNATIVE

    African Journals Online (AJOL)

    unesco

    Education in Chemistry (U.K.). • African Journal of Chemical Education (Ethiopia). • Educacion Quimica (Mexico). A list of books on the field is given in the appendix of this paper. WHERE DID IT START AND WHERE IS IT BEING USED? The adoption of Microscale Chemistry for the teaching of Chemistry in Africa and Asia is.

  11. Division of Analytical Chemistry, 1998

    DEFF Research Database (Denmark)

    Hansen, Elo Harald

    1999-01-01

    The article recounts the 1998 activities of the Division of Analytical Chemistry (DAC- formerly the Working Party on Analytical Chemistry, WPAC), which body is a division of the Federation of European Chemical Societies (FECS). Elo Harald Hansen is the Danish delegate, representing The Danish...... Chemical Society/The Society for Analytical Chemistry....

  12. Scientific Information Analysis of Chemistry Dissertations Using Thesaurus of Chemistry

    Directory of Open Access Journals (Sweden)

    Taghi Rajabi

    2017-09-01

    Full Text Available : Concept maps of chemistry can be obtained from thesaurus of chemistry. Analysis of information in the field of chemistry is done at graduate level, based on comparing and analyzing chemistry dissertations by using these maps. Therefore, the use of thesaurus for analyzing scientific information is recommended. Major advantage of using this method, is that it is possible to obtain a detailed map of all academic researches across all branches of science. The researches analysis results in chemical science can play a key role in developing strategic research policies, educational programming, linking universities to industries and postgraduate educational programming. This paper will first introduce the concept maps of chemistry. Then, emerging patterns from the concept maps of chemistry will be used to analyze the trend in the academic dissertations in chemistry, using the data collected and stored in our database at Iranian Research Institute for Information Science and Technology (IranDoc over the past 10 years (1998-2009.

  13. Synthesis meets theory: Past, present and future of rational chemistry

    Science.gov (United States)

    Fianchini, Mauro

    2017-11-01

    Chemical synthesis has its roots in the empirical approach of alchemy. Nonetheless, the birth of the scientific method, the technical and technological advances (exploiting revolutionary discoveries in physics) and the improved management and sharing of growing databases greatly contributed to the evolution of chemistry from an esoteric ground into a mature scientific discipline during these last 400 years. Furthermore, thanks to the evolution of computational resources, platforms and media in the last 40 years, theoretical chemistry has added to the puzzle the final missing tile in the process of "rationalizing" chemistry. The use of mathematical models of chemical properties, behaviors and reactivities is nowadays ubiquitous in literature. Theoretical chemistry has been successful in the difficult task of complementing and explaining synthetic results and providing rigorous insights when these are otherwise unattainable by experiment. The first part of this review walks the reader through a concise historical overview on the evolution of the "model" in chemistry. Salient milestones have been highlighted and briefly discussed. The second part focuses more on the general description of recent state-of-the-art computational techniques currently used worldwide by chemists to produce synergistic models between theory and experiment. Each section is complemented by key-examples taken from the literature that illustrate the application of the technique discussed therein.

  14. Theoretical solid state physics

    CERN Document Server

    Haug, Albert

    2013-01-01

    Theoretical Solid State Physics, Volume 1 focuses on the study of solid state physics. The volume first takes a look at the basic concepts and structures of solid state physics, including potential energies of solids, concept and classification of solids, and crystal structure. The book then explains single-electron approximation wherein the methods for calculating energy bands; electron in the field of crystal atoms; laws of motion of the electrons in solids; and electron statistics are discussed. The text describes general forms of solutions and relationships, including collective electron i

  15. Information theoretic preattentive saliency

    DEFF Research Database (Denmark)

    Loog, Marco

    2011-01-01

    Employing an information theoretic operational definition of bottom-up attention from the field of computational visual perception a very general expression for saliency is provided. As opposed to many of the current approaches to determining a saliency map there is no need for an explicit data...... of which features, image information is described. We illustrate our result by determining a few specific saliency maps based on particular choices of features. One of them makes the link with the mapping underlying well-known Harris interest points, which is a result recently obtained in isolation...

  16. Institute for Theoretical Physics

    Energy Technology Data Exchange (ETDEWEB)

    Giddings, S.B.; Ooguri, H.; Peet, A.W.; Schwarz, J.H.

    1998-06-01

    String theory is the only serious candidate for a unified description of all known fundamental particles and interactions, including gravity, in a single theoretical framework. Over the past two years, activity in this subject has grown rapidly, thanks to dramatic advances in understanding the dynamics of supersymmetric field theories and string theories. The cornerstone of these new developments is the discovery of duality which relates apparently different string theories and transforms difficult strongly coupled problems of one theory into weakly coupled problems of another theory.

  17. Theoretical Optics An Introduction

    CERN Document Server

    Römer, Hartmann

    2004-01-01

    Starting from basic electrodynamics, this volume provides a solid, yet concise introduction to theoretical optics, containing topics such as nonlinear optics, light-matter interaction, and modern topics in quantum optics, including entanglement, cryptography, and quantum computation. The author, with many years of experience in teaching and research, goes way beyond the scope of traditional lectures, enabling readers to keep up with the current state of knowledge. Both content and presentation make it essential reading for graduate and phD students as well as a valuable reference for researche

  18. Theoretical astrophysics an introduction

    CERN Document Server

    Bartelmann, Matthias

    2013-01-01

    A concise yet comprehensive introduction to the central theoretical concepts of modern astrophysics, presenting hydrodynamics, radiation, and stellar dynamics all in one textbook. Adopting a modular structure, the author illustrates a small number of fundamental physical methods and principles, which are sufficient to describe and understand a wide range of seemingly very diverse astrophysical phenomena and processes. For example, the formulae that define the macroscopic behavior of stellar systems are all derived in the same way from the microscopic distribution function. This function it

  19. Metallacarboranes and their interactions: theoretical insights and their applicability

    Czech Academy of Sciences Publication Activity Database

    Farras, P.; Juárez-Pérez, E. J.; Lepšík, Martin; Luque, R.; Núnez, R.; Teixidor, F.

    2012-01-01

    Roč. 41, č. 9 (2012), s. 3445-3463 ISSN 0306-0012 R&D Projects: GA AV ČR IAAX00320901 Institutional research plan: CEZ:AV0Z40550506 Keywords : density-functional theory * nonlinear-optical properties * NMR chemical-shifts * HIV protease * sandwich complexes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 24.892, year: 2012

  20. Quantum chemistry in environmental pesticide risk assessment.

    Science.gov (United States)

    Villaverde, Juan J; López-Goti, Carmen; Alcamí, Manuel; Lamsabhi, Al Mokhtar; Alonso-Prados, José L; Sandín-España, Pilar

    2017-11-01

    The scientific community and regulatory bodies worldwide, currently promote the development of non-experimental tests that produce reliable data for pesticide risk assessment. The use of standard quantum chemistry methods could allow the development of tools to perform a first screening of compounds to be considered for the experimental studies, improving the risk assessment. This fact results in a better distribution of resources and in better planning, allowing a more exhaustive study of the pesticides and their metabolic products. The current paper explores the potential of quantum chemistry in modelling toxicity and environmental behaviour of pesticides and their by-products by using electronic descriptors obtained computationally. Quantum chemistry has potential to estimate the physico-chemical properties of pesticides, including certain chemical reaction mechanisms and their degradation pathways, allowing modelling of the environmental behaviour of both pesticides and their by-products. In this sense, theoretical methods can contribute to performing a more focused risk assessment of pesticides used in the market, and may lead to higher quality and safer agricultural products. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  1. Low temperature nitrogen chemistry. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Glarborg, P.; Dam-Johansen, K.; Kristensen, P.G.; Alzueta, M.; Roejel, H.

    1997-04-01

    The results of a two tasks program on Natural Gas Reburning are reported. The work involved an experimental and theoretical study of the reburning and hybrid reburning/SNCR chemistry in the 1000-1500 K range. The interactions between hydrocarbon and nitrogen chemistry under fuel-rich conditions were investigated in order to assess the NO{sub x} reduction potential of low temperature reburning. The effect of reburn fuel(carbon monoxide, methane, acetylene, ethylene, ethane, and methane/ethane mixture), temperature, stoichiometry, reactant dilution, reaction time, and inlet NO level were studied. The results indicate a significant NO reduction potential even below 1400 K, but extrapolation to practical conditions are complicated by inadequate knowledge of the detailed chemistry as well as of the effect of mixing. The possibilities of enhancing the conversion to N{sub 2} instead of NO by adding selective reducing agents (hybrid reburning/SNCR) were evaluated. Our results indicate little synergistic effect between reburn and SNCR. The most simple configuration, where the selective reducing agent is injected together with the burnout air, is not expected to be effective, unless the N-agent is injected in form of an aqueous solution. A chemical kinetic model for reburning and reburn/SNCR is listed and can be obtained by e-mail from pgl(commerical at)kt.dtu.dk.(au) 145 refs.

  2. Valuation theoretic and model theoretic aspects of local uniformization

    OpenAIRE

    Kuhlmann, Franz-Viktor

    2010-01-01

    This paper gives a survey on a valuation theoretical approach to local uniformization in positive characteristic, the model theory of valued fields in positive characteristic, and their connection with the valuation theoretical phenomenon of defect.

  3. Towards "Bildung"-Oriented Chemistry Education

    Science.gov (United States)

    Sjöström, Jesper

    2013-01-01

    This paper concerns "Bildung"-oriented chemistry education, based on a reflective and critical discourse of chemistry. It is contrasted with the dominant type of chemistry education, based on the mainstream discourse of chemistry. "Bildung"-oriented chemistry education includes not only content knowledge in chemistry, but also…

  4. Tin Oxide Chemistry from the Last Decade of the Nineteenth Century to the First Decade of the Twenty-First Century: Towards the Development of a Big-Picture Approach to the Teaching and Learning of Chemistry while Focussing on a Specific Compound or Class of Compounds

    Science.gov (United States)

    de Berg, Kevin C.

    2010-01-01

    The discovery of the electron in 1897 deeply impacted the nature of chemistry in the twentieth century. A revolution in the theoretical structure of chemistry as well as in the instrumental tools used in chemical analysis occurred as a result of this discovery. The impact of this revolution on tin oxide chemistry over approximately a 100 year…

  5. Chemistry of naphthalene diimides.

    Science.gov (United States)

    Bhosale, Sheshanath V; Jani, Chintan H; Langford, Steven J

    2008-02-01

    This tutorial review surveys recent developments in the chemistry of naphthalene diimides (NDIs) and explores their application in the fields of material and supramolecular science. It begins with a discussion of their general uses, methods of syntheses and their electronic and spectroscopic properties. Of interest to their application in the fields of conducting thin films and molecular sensors is the structure-function relationships that exist either as co-components of supramolecular ensembles as in the case of "nanotubes", or as the sole components in molecular wires. Also discussed are advances in NDI research within the areas of energy and electron transfer (covalent and non-covalent systems) and in host-guest chemistry including foldamer, mechanically-interlocked and ligand-gated ion channel examples. Finally, we explore the developments in the recent field of core-substituted NDIs, their photophysical properties and applications in artificial photosynthesis. We conclude with our views on the prospects of NDIs for future research endeavours.

  6. Chemistry and Art.

    Science.gov (United States)

    Lipscher, Juraj

    2018-02-01

    This review summarizes possibilities of including scientific methods for investigation of art objects into the secondary school chemistry curriculum. We discuss methods such as X-ray radiography, infrared reflectography, neutron activation autoradiography, X-ray fluorescence, and Raman spectroscopy and provide recent examples of their use. The results obtained, especially when combined with modern digital image processing algorithms, are indeed impressive. The second part of the paper is devoted to suggestions for actual use in teaching. The activities in the classroom can be centered around scientific investigation of a single painting, properties and use of a single pigment, or utilizing parallels in the history of Chemistry and history of Art. Finally, scientific methods for detecting art fraud including actual historical examples are especially motivating for the students and various teaching activities can be designed around this aspect.

  7. Chemistry space–time

    Directory of Open Access Journals (Sweden)

    David A. Winkler

    2015-12-01

    Full Text Available As Einstein identified so clearly, space and time are intimately related. We discuss the relationship between time and Euclidean space using spectroscopic and radioastronomical studies of interstellar chemistry as an example. Given the finite speed of light, we are clearly studying chemical reactions occurring tens of thousands of years ago that may elucidate the primordial chemistry of this planet several billion years ago. We also explore space of a different kind – chemical space, with many more dimensions than the four we associate as space–time. Vast chemical spaces also need very efficient (computational methods for their exploration to overcome this ‘curse of dimensionality’. We discuss methods by which the time to explore these new spaces can be very substantially reduced, opening the discovery useful new materials that are the key to our future.

  8. Carbohydrates in Supramolecular Chemistry.

    Science.gov (United States)

    Delbianco, Martina; Bharate, Priya; Varela-Aramburu, Silvia; Seeberger, Peter H

    2016-02-24

    Carbohydrates are involved in a variety of biological processes. The ability of sugars to form a large number of hydrogen bonds has made them important components for supramolecular chemistry. We discuss recent advances in the use of carbohydrates in supramolecular chemistry and reveal that carbohydrates are useful building blocks for the stabilization of complex architectures. Systems are presented according to the scaffold that supports the glyco-conjugate: organic macrocycles, dendrimers, nanomaterials, and polymers are considered. Glyco-conjugates can form host-guest complexes, and can self-assemble by using carbohydrate-carbohydrate interactions and other weak interactions such as π-π interactions. Finally, complex supramolecular architectures based on carbohydrate-protein interactions are discussed.

  9. Quo vadis, analytical chemistry?

    Science.gov (United States)

    Valcárcel, Miguel

    2016-01-01

    This paper presents an open, personal, fresh approach to the future of Analytical Chemistry in the context of the deep changes Science and Technology are anticipated to experience. Its main aim is to challenge young analytical chemists because the future of our scientific discipline is in their hands. A description of not completely accurate overall conceptions of our discipline, both past and present, to be avoided is followed by a flexible, integral definition of Analytical Chemistry and its cornerstones (viz., aims and objectives, quality trade-offs, the third basic analytical reference, the information hierarchy, social responsibility, independent research, transfer of knowledge and technology, interfaces to other scientific-technical disciplines, and well-oriented education). Obsolete paradigms, and more accurate general and specific that can be expected to provide the framework for our discipline in the coming years are described. Finally, the three possible responses of analytical chemists to the proposed changes in our discipline are discussed.

  10. Quantum mechanics in chemistry

    CERN Document Server

    Schatz, George C

    2002-01-01

    Intended for graduate and advanced undergraduate students, this text explores quantum mechanical techniques from the viewpoint of chemistry and materials science. Dynamics, symmetry, and formalism are emphasized. An initial review of basic concepts from introductory quantum mechanics is followed by chapters examining symmetry, rotations, and angular momentum addition. Chapter 4 introduces the basic formalism of time-dependent quantum mechanics, emphasizing time-dependent perturbation theory and Fermi's golden rule. Chapter 5 sees this formalism applied to the interaction of radiation and matt

  11. Green chemistry: development trajectory

    Science.gov (United States)

    Moiseev, I. I.

    2013-07-01

    Examples of applications of green chemistry methods in heavy organic synthesis are analyzed. Compounds, which can be produced by the processing of the biomass, and the criteria for the selection of the most promising products are summarized. The current status of the ethanol production and processing is considered. The possibilities of the use of high fatty acid triglycerides, glycerol, succinic acid, and isoprene are briefly discussed. The bibliography includes 67 references.

  12. Genetic algorithm in chemistry.

    OpenAIRE

    da Costa, PA; Poppi, RJ

    1999-01-01

    Genetic algorithm is an optimization technique based on Darwin evolution theory. In last years its application in chemistry is increasing significantly due the special characteristics for optimization of complex systems. The basic principles and some further modifications implemented to improve its performance are presented, as well as a historical development. A numerical example of a function optimization is also shown to demonstrate how the algorithm works in an optimization process. Final...

  13. Analytical Chemistry in Russia.

    Science.gov (United States)

    Zolotov, Yuri

    2016-09-06

    Research in Russian analytical chemistry (AC) is carried out on a significant scale, and the analytical service solves practical tasks of geological survey, environmental protection, medicine, industry, agriculture, etc. The education system trains highly skilled professionals in AC. The development and especially manufacturing of analytical instruments should be improved; in spite of this, there are several good domestic instruments and other satisfy some requirements. Russian AC has rather good historical roots.

  14. Lubrication Chemistry Viewed from DFT-Based Concepts and Electronic Structural Principles

    Directory of Open Access Journals (Sweden)

    Jin Yuansheng

    2003-12-01

    Full Text Available Abstract: Fundamental molecular issues in lubrication chemistry were reviewed under categories of solution chemistry, contact chemistry and tribochemistry. By introducing the Density Functional Theory(DFT-derived chemical reactivity parameters (chemical potential, electronegativity, hardness, softness and Fukui function and related electronic structural principles (electronegativity equalization principle, hard-soft acid-base principle, and maximum hardness principle, their relevancy to lubrication chemistry was explored. It was suggested that DFT, theoretical, conceptual and computational, represents a useful enabling tool to understand lubrication chemistry issues prior to experimentation and the approach may form a key step in the rational design of lubrication chemistry via computational methods. It can also be optimistically anticipated that these considerations will gestate unique DFT-based strategies to understand sophisticated tribology themes, such as origin of friction, essence of wear, adhesion in MEMS/NEMS, chemical mechanical polishing in wafer manufacturing, stress corrosion, chemical control of friction and wear, and construction of designer tribochemical systems.

  15. Theoretical physics 3 electrodynamics

    CERN Document Server

    Nolting, Wolfgang

    2016-01-01

    This textbook offers a clear and comprehensive introduction to electrodynamics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series. The first part of the book describes the interaction of electric charges and magnetic moments by introducing electro- and magnetostatics. The second part of the book establishes deeper understanding of electrodynamics with the Maxwell equations, quasistationary fields and electromagnetic fields. All sections are accompanied by a detailed introduction to the math needed. Ideally suited to undergraduate students with some grounding in classical and analytical mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful Germa...

  16. Theoretical physics 5 thermodynamics

    CERN Document Server

    Nolting, Wolfgang

    2017-01-01

    This concise textbook offers a clear and comprehensive introduction to thermodynamics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series, defining macroscopic variables, such as internal energy, entropy and pressure,together with thermodynamic principles. The first part of the book introduces the laws of thermodynamics and thermodynamic potentials. More complex themes are covered in the second part of the book, which describes phases and phase transitions in depth. Ideally suited to undergraduate students with some grounding in classical mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this series cove...

  17. Social Security: Theoretical Aspects

    Directory of Open Access Journals (Sweden)

    O. I. Kashnik

    2013-01-01

    Full Text Available The paper looks at the phenomena of security and social security from the philosophical, sociological and psychological perspective. The undertaken analysis of domestic and foreign scientific materials demonstrates the need for interdisciplinary studies, including pedagogy and education, aimed at developing the guidelines for protecting the social system from destruction. The paper defines the indicators, security level indices and their assessment methods singled out from the analytical reports and security studies by the leading Russian sociological centers and international expert organizations, including the United Nations.The research is aimed at finding out the adequate models of personal and social security control systems at various social levels. The theoretical concepts can be applied by the teachers of the Bases of Life Safety course, the managers and researches developing the assessment criteria and security indices of educational environment evaluation, as well as the methods of diagnostics and expertise of educational establishments from the security standpoint. 

  18. Theoretical Particle Astrophysics

    Energy Technology Data Exchange (ETDEWEB)

    Kamionkowski, Marc [Johns Hopkins Univ., Baltimore, MD (United States)

    2013-08-07

    Abstract: Theoretical Particle Astrophysics. The research carried out under this grant encompassed work on the early Universe, dark matter, and dark energy. We developed CMB probes for primordial baryon inhomogeneities, primordial non-Gaussianity, cosmic birefringence, gravitational lensing by density perturbations and gravitational waves, and departures from statistical isotropy. We studied the detectability of wiggles in the inflation potential in string-inspired inflation models. We studied novel dark-matter candidates and their phenomenology. This work helped advance the DoE's Cosmic Frontier (and also Energy and Intensity Frontiers) by finding synergies between a variety of different experimental efforts, by developing new searches, science targets, and analyses for existing/forthcoming experiments, and by generating ideas for new next-generation experiments.

  19. Towards A Theoretical Biology: Reminiscences

    Indian Academy of Sciences (India)

    cellular slime molds and interpreting them via theoretical analyses very much in the style of theoretical physics. Among them was V Nanjundiah who was a graduate student in physics. Thus while I cannot testify authoritatively as to the importance of the conferences for the development of theoretical biology generally, I can ...

  20. Spotlight on medicinal chemistry education.

    Science.gov (United States)

    Pitman, Simone; Xu, Yao-Zhong; Taylor, Peter; Turner, Nicholas; Coaker, Hannah; Crews, Kasumi

    2014-05-01

    The field of medicinal chemistry is constantly evolving and it is important for medicinal chemists to develop the skills and knowledge required to succeed and contribute to the advancement of the field. Future Medicinal Chemistry spoke with Simone Pitman (SP), Yao-Zhong Xu (YX), Peter Taylor (PT) and Nick Turner (NT) from The Open University (OU), which offers an MSc in Medicinal Chemistry. In the interview, they discuss the MSc course content, online teaching, the future of medicinal chemistry education and The OU's work towards promoting widening participation. SP is a Qualifications Manager in the Science Faculty at The OU. She joined The OU in 1993 and since 1998 has been involved in the Postgraduate Medicinal Chemistry provision at The OU. YX is a Senior Lecturer in Bioorganic Chemistry at The OU. He has been with The OU from 2001, teaching undergraduate courses of all years and chairing the master's course on medicinal chemistry. PT is a Professor of Organic Chemistry at The OU and has been involved with the production and presentation of The OU courses in Science and across the university for over 30 years, including medicinal chemistry modules at postgraduate level. NT is a Lecturer in Analytical Science at The OU since 2009 and has been involved in the production of analytical sciences courses, as well as contributing to the presentation of a number of science courses including medicinal chemistry.

  1. Green Chemistry Metrics with Special Reference to Green Analytical Chemistry

    OpenAIRE

    Marek Tobiszewski; Mariusz Marć; Agnieszka Gałuszka; Jacek Namieśnik

    2015-01-01

    The concept of green chemistry is widely recognized in chemical laboratories. To properly measure an environmental impact of chemical processes, dedicated assessment tools are required. This paper summarizes the current state of knowledge in the field of development of green chemistry and green analytical chemistry metrics. The diverse methods used for evaluation of the greenness of organic synthesis, such as eco-footprint, E-Factor, EATOS, and Eco-Scale are described. Both the well-establis...

  2. Mars aqueous chemistry experiment

    Science.gov (United States)

    Clark, Benton C.; Mason, Larry W.

    1993-01-01

    The Mars Aqueous Chemistry Experiment (MACE) is designed to conduct a variety of measurements on regolith samples, encompassing mineral phase analyses, chemical interactions with H2O, and physical properties determinations. From these data, much can be learned or inferred regarding the past weathering environment, the contemporaneous soil micro-environments, and the general chemical and physical state of the Martian regolith. By analyzing both soil and duricrust samples, the nature of the latter may become more apparent. Sites may be characterized for comparative purposes and criteria could be set for selection of high priority materials on future sample return missions. Progress for the first year MACE PIDDP is reported in two major areas of effort: (1) fluids handling concepts, definition, and breadboard fabrication and (2) aqueous chemistry ion sensing technology and test facility integration. A fluids handling breadboard was designed, fabricated, and tested at Mars ambient pressure. The breadboard allows fluid manipulation scenarios to be tested under the reduced pressure conditions expected in the Martian atmosphere in order to validate valve operations, orchestrate analysis sequences, investigate sealing integrity, and to demonstrate efficacy of the fluid handling concept. Additional fluid manipulation concepts have also been developed based on updated MESUR spacecraft definition. The Mars Aqueous Chemistry Experiment Ion Selective Electrode (ISE) facility was designed as a test bed to develop a multifunction interface for measurements of chemical ion concentrations in aqueous solution. The interface allows acquisition of real time data concerning the kinetics and heats of salt dissolution, and transient response to calibration and solubility events. An array of ion selective electrodes has been interfaced and preliminary calibration studies performed.

  3. Chemistry in aircraft plumes

    Energy Technology Data Exchange (ETDEWEB)

    Kraabol, A.G.; Stordal, F.; Knudsen, S. [Norwegian Inst. for Air Research, Kjeller (Norway); Konopka, P. [Deutsche Forschungsanstalt fuer Luft- und Raumfahrt e.V. (DLR), Wessling (Germany). Inst. fuer Physik der Atmosphaere

    1997-12-31

    An expanding plume model with chemistry has been used to study the chemical conversion of NO{sub x} to reservoir species in aircraft plumes. The heterogeneous conversion of N{sub 2}O{sub 5} to HNO{sub 3}(s) has been investigated when the emissions take place during night-time. The plume from an B747 has been simulated. During a ten-hour calculation the most important reservoir species was HNO{sub 3} for emissions at noon. The heterogeneous reactions had little impact on the chemical loss of NO{sub x} to reservoir species for emissions at night. (author) 4 refs.

  4. Chemistry and Science Fiction

    Science.gov (United States)

    Stocker, Jack H.

    1998-11-01

    This lively collection looks at science as filtered through literature, film, and television. It discusses classic works in science fiction and provides an in-depth look at the chemistry depicted in popular culture, particularly in Start Trek , Star Wars , and Doctor Who . It includes an examination by Nebula Award winner Connie Willis of how science fiction authors use science, and reprints two tongue-in-cheek short stories by Isaac Asimov. The book also includes suggestions for using science fiction as an educational resource.

  5. Chemistry in space

    CERN Document Server

    Rehder, Dieter

    2010-01-01

    The dynamic field of extraterrestrial chemistry brings together ideas of chemistr, astrophysics, and biology to the study of molecules between stars, around stars, and on plantes. This book serves as an introduction to chemial processes under ?unearthly? and hence usually extreme conditions (temperature, pressure, high or low density, bombardment by cosmic rays), and their impact on the early development of our solar system, as well as providing a deeper understanding of processes in earthly regions where conditions approach those of extraterrestrial areas.A unique and extraordinary perspe

  6. Introduction to Coordination Chemistry

    CERN Document Server

    Lawrance, Geoffrey Alan

    2010-01-01

    Introduction to Coordination Chemistry examines and explains how metals and molecules that bind as ligands interact, and the consequences of this assembly process. This book describes the chemical and physical properties and behavior of the complex assemblies that form, and applications that may arise as a result of these properties. Coordination complexes are an important but often hidden part of our world?even part of us?and what they do is probed in this book. This book distills the essence of this topic for undergraduate students and for research scientists.

  7. Principles of quantum chemistry

    CERN Document Server

    George, David V

    2013-01-01

    Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems.This book describes chemical bonding and its two specific problems - bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum c

  8. Radiochemistry and nuclear chemistry

    CERN Document Server

    Choppin, Gregory; RYDBERG, JAN; Ekberg, Christian

    2013-01-01

    Radiochemistry or nuclear chemistry is the study of radiation from an atomic and molecular perspective, including elemental transformation and reaction effects, as well as physical, health and medical properties. This revised edition of one of the earliest and best-known books on the subject has been updated to bring into teaching the latest developments in research and the current hot topics in the field. To further enhance the functionality of this text, the authors have added numerous teaching aids, examples in MathCAD with variable quantities and options, hotlinks to relevant text secti

  9. Quantum chemistry an introduction

    CERN Document Server

    Kauzmann, Walter

    2013-01-01

    Quantum Chemistry: An Introduction provides information pertinent to the fundamental aspects of quantum mechanics. This book presents the theory of partial differentiation equations by using the classical theory of vibrations as a means of developing physical insight into this essential branch of mathematics.Organized into five parts encompassing 16 chapters, this book begins with an overview of how quantum mechanical deductions are made. This text then describes the achievements and limitations of the application of quantum mechanics to chemical problems. Other chapters provide a brief survey

  10. Nuclear Chemistry and Services

    Energy Technology Data Exchange (ETDEWEB)

    Vandevelde, L

    2002-04-01

    The objectives, the programme, and the achievements of R and D at the Belgian Nuclear Research Centre SCK-CEN in the field of nuclear chemistry and analytical techniques are summarized. Major achievement in 2001 included the completion of a project on the measurement of critical radionuclides in reactor waste fluxes (the ARIANE project), the radiochemical characterisation of beryllium material originating from the second matrix of the BR2 reactor as well as to a the organisation of a workshop on the analysis of thorium and its isotopes in workplace materials.

  11. Advances in Phosphasilene Chemistry.

    Science.gov (United States)

    Nesterov, Vitaly; Breit, Nora C; Inoue, Shigeyoshi

    2017-09-07

    Heavier alkene analogues possess unique electronic properties and reactivity, encouraging multidisciplinary research groups to utilize them in the rational design of novel classes of compounds and materials. Phosphasilenes are heavier imine analogues, containing highly reactive Si=P double bonds. Recent achievements in this field are closely related to the progress in the chemistry of stable low-coordinate silicon compounds. In this Review, we have attempted to summarize in a comprehensive way the available data on the structures, syntheses, electronic and chemical properties of these compounds, with an emphasis on recent achievements. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Analytical chemistry in space

    CERN Document Server

    Wainerdi, Richard E

    1970-01-01

    Analytical Chemistry in Space presents an analysis of the chemical constitution of space, particularly the particles in the solar wind, of the planetary atmospheres, and the surfaces of the moon and planets. Topics range from space engineering considerations to solar system atmospheres and recovered extraterrestrial materials. Mass spectroscopy in space exploration is also discussed, along with lunar and planetary surface analysis using neutron inelastic scattering. This book is comprised of seven chapters and opens with a discussion on the possibilities for exploration of the solar system by

  13. High-accuracy theoretical thermochemistry of fluoroethanes.

    Science.gov (United States)

    Nagy, Balázs; Csontos, Botond; Csontos, József; Szakács, Péter; Kállay, Mihály

    2014-07-03

    A highly accurate coupled-cluster-based ab initio model chemistry has been applied to calculate the thermodynamic functions including enthalpies of formation and standard entropies for fluorinated ethane derivatives, C2HxF6-x (x = 0-5), as well as ethane, C2H6. The invoked composite protocol includes contributions up to quadruple excitations in coupled-cluster (CC) theory as well as corrections beyond the nonrelativistic and Born-Oppenheimer approximations. For species CH2F-CH2F, CH2F-CHF2, and CHF2-CHF2, where anti/gauche isomerism occurs due to the hindered rotation around the C-C bond, conformationally averaged enthalpies and entropies at 298.15 K are also calculated. The results obtained here are in reasonable agreement with previous experimental and theoretical findings, and for all fluorinated ethanes except CH2FCH3 and C2F6 this study delivers the best available theoretical enthalpy and entropy estimates.

  14. Theoretical Approaches to Coping

    Directory of Open Access Journals (Sweden)

    Sofia Zyga

    2013-01-01

    Full Text Available Introduction: Dealing with stress requires conscious effort, it cannot be perceived as equal to individual's spontaneous reactions. The intentional management of stress must not be confused withdefense mechanisms. Coping differs from adjustment in that the latter is more general, has a broader meaning and includes diverse ways of facing a difficulty.Aim: An exploration of the definition of the term "coping", the function of the coping process as well as its differentiation from other similar meanings through a literature review.Methodology: Three theoretical approaches of coping are introduced; the psychoanalytic approach; approaching by characteristics; and the Lazarus and Folkman interactive model.Results: The strategic methods of the coping approaches are described and the article ends with a review of the approaches including the functioning of the stress-coping process , the classificationtypes of coping strategies in stress-inducing situations and with a criticism of coping approaches.Conclusions: The comparison of coping in different situations is difficult, if not impossible. The coping process is a slow process, so an individual may select one method of coping under one set ofcircumstances and a different strategy at some other time. Such selection of strategies takes place as the situation changes.

  15. NUCLEAR CHEMISTRY ANNUAL REPORT 1970

    Energy Technology Data Exchange (ETDEWEB)

    Authors, Various

    1971-05-01

    Papers are presented for the following topics: (1) Nuclear Structure and Nuclear Properties - (a) Nuclear Spectroscopy and Radioactivity; (b) Nuclear Reactions and Scattering; (c) Nuclear Theory; and (d) Fission. (2) Chemical and Atomic Physics - (a) Atomic and Molecular Spectroscopy; and (b) Hyperfine Interactions. (3) Physical, Inorganic, and Analytical Chemistry - (a) X-Ray Crystallography; (b) Physical and Inorganic Chemistry; (c) Radiation Chemistry; and (d) Chemical Engineering. (4) Instrumentation and Systems Development.

  16. Chemistry with ADF

    NARCIS (Netherlands)

    te Velde, G.; Bickelhaupt, F.M.; Baerends, E.J.; Fonseca Guerra, C.; Dr. van Gisbergen, S.; Snijders, J.G.; Ziegler, T.

    2001-01-01

    We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb potential, and STO basis functions). Recent developments enhance the efficiency of ADF

  17. The physical basis of chemistry

    CERN Document Server

    Warren, Warren S

    2000-01-01

    If the text you're using for general chemistry seems to lack sufficient mathematics and physics in its presentation of classical mechanics, molecular structure, and statistics, this complementary science series title may be just what you're looking for. Written for the advanced lower-division undergraduate chemistry course, The Physical Basis of Chemistry, Second Edition, offers students an opportunity to understand and enrich the understanding of physical chemistry with some quantum mechanics, the Boltzmann distribution, and spectroscopy. Posed and answered are questions concerning eve

  18. Podcasts in the Chemistry Teaching

    Directory of Open Access Journals (Sweden)

    Bruno Silva Leite

    2016-12-01

    Full Text Available Information and Communication Technologies (ICT provide facilities in teaching through education. There are many new tools and methodologies that use ICT as a knowledge-building support, but that are not always related to pedagogical practice. The Podcast is an important technology that can be used in the classroom. Using this tool, it can make the most interactive chemistry class, fleeing the classroom routine. However, it is necessary to point out that the podcast is just one feature that should be incorporated into education and not a substitute. This paper describes the development of Chemistry Podcasts by teachers and chemistry students in three disciplines in 2015. This study took place over a one-year period in a public University, in Pernambuco, Brazil. In the discipline of "Computer applied to the teaching of chemistry" participated 21 Chemistry teachers. In the disciplines of "Information and Communication Technologies in the teaching of chemistry" and "Informatics, Chemistry and Education" was composed of 54 undergraduate students in chemistry. Twelve podcasts were elaborated by students and five by teachers in this paper we present only nine. The results showed the contribution of podcasts produced by teachers and students in teaching and learning process chemistry. DOI: http://dx.doi.org/10.17807/orbital.v0i0.898

  19. Green Chemistry for Chemical Synthesis

    National Research Council Canada - National Science Library

    Chao-Jun Li; Barry M. Trost

    2008-01-01

    Green chemistry for chemical synthesis addresses our future challenges in working with chemical processes and products by inventing novel reactions that can maximize the desired products and minimize...

  20. Information theory in analytical chemistry

    National Research Council Canada - National Science Library

    Eckschlager, Karel; Danzer, Klaus

    1994-01-01

    Contents: The aim of analytical chemistry - Basic concepts of information theory - Identification of components - Qualitative analysis - Quantitative analysis - Multicomponent analysis - Optimum analytical...

  1. Solid state chemistry an introduction

    CERN Document Server

    Smart, Lesley E

    2012-01-01

    ""Smart and Moore are engaging writers, providing clear explanations for concepts in solid-state chemistry from the atomic/molecular perspective. The fourth edition is a welcome addition to my bookshelves. … What I like most about Solid State Chemistry is that it gives simple clear descriptions for a large number of interesting materials and correspondingly clear explanations of their applications. Solid State Chemistry could be used for a solid state textbook at the third or fourth year undergraduate level, especially for chemistry programs. It is also a useful resource for beginning graduate

  2. Complex Protostellar Chemistry

    Science.gov (United States)

    Nuth, Joseph A., III; Johnson, Natasha M.

    2012-01-01

    Two decades ago, our understanding of the chemistry in protostars was simple-matter either fell into the central star or was trapped in planetary-scale objects. Some minor chemical changes might occur as the dust and gas fell inward, but such effects were overwhelmed by the much larger scale processes that occurred even in bodies as small as asteroids. The chemistry that did occur in the nebula was relatively easy to model because the fall from the cold molecular cloud into the growing star was a one-way trip down a well-known temperature-pressure gradient; the only free variable was time. However, just over 10 years ago it was suggested that some material could be processed in the inner nebula, flow outward, and become incorporated into comets (1, 2). This outward flow was confirmed when the Stardust mission returned crystalline mineral fragments (3) from Comet Wild 2 that must have been processed close to the Sun before they were incorporated into the comet. In this week's Science Express, Ciesla and Sandford (4) demonstrate that even the outermost regions of the solar nebula can be a chemically active environment. Their finding could have consequences for the rest of the nebula.

  3. Organometallic Neptunium Chemistry.

    Science.gov (United States)

    Arnold, Polly L; Dutkiewicz, Michał S; Walter, Olaf

    2017-09-13

    Fifty years have passed since the foundation of organometallic neptunium chemistry, and yet only a handful of complexes have been reported, and even fewer have been fully characterized. Yet, increasingly, combined synthetic/spectroscopic/computational studies are demonstrating how covalently bonding, soft, carbocyclic organometallic ligands provide an excellent platform for advancing the fundamental understanding of the differences in orbital contributions and covalency in f-block metal-ligand bonding. Understanding the subtleties is the key to the safe handling and separations of the highly radioactive nuclei. This review describes the complexes that have been synthesized to date and presents a critical assessment of the successes and difficulties in their analysis and the bonding information they have provided. Because of increasing recent efforts to start new Np-capable air-sensitive inorganic chemistry laboratories, the importance of radioactivity, the basics of Np decay and its ramifications (including the radiochemical synthesis of one organometallic compound), and the available anhydrous starting materials are also surveyed. The review also highlights a range of instances in which important differences in the chemical behavior between Np and its closest neighbors, uranium and plutonium, are found.

  4. Historic Essay on the Popularization of Chemistry in Croatia

    Directory of Open Access Journals (Sweden)

    Raos, N.

    2012-05-01

    molecular structure, X-ray analysis, polymers.The most profluent author of popular science, and especially chemistry, nowadays is Nenad Raos (b. 1951, theoretical chemist from Zagreb; he has written six popular books and authored five exhibitions in chemistry, among others books and exhibitions in other fields of science. He wrote about the history of chemistry, Deset kemijskih pokusa koji su promijenili svijet (Ten Chemical Experiments that Changed the World, 2000, alchemy, Zlatni san (The Golden Dream, 1999, water, Što je voda? (kako za koga (What is Water? (Depends on the individual, 1996, and also wrote a popular chemical lexicon with about 200 cartoons, Kemijski leksikon u stripu (Chemical Lexicon in Strip Fashion, 2010.In the last few years, young chemists (Nenad Judaš, Tomislav Portada, Vladimir Stilinović organize scientific events for school and preschool children. International manifestations like FameLab and Science Festival are also organized in which Croatian chemists also participate. KUI -9/2012Received June 24, 2011Accepted September 28, 2011

  5. Chemistry in Context: Analysis of Thematic Chemistry Videos Available Online

    Science.gov (United States)

    Christensson, Camilla; Sjöström, Jesper

    2014-01-01

    United Nations declared 2011 to be the International Year of Chemistry. The Swedish Chemical Society chose twelve themes, one for each month, to highlight the connection of chemistry with everyday life. Examples of themes were fashion, climate change, love, sports, communication, health issues, and food. From the themes various context-based…

  6. A Quantum Chemistry Concept Inventory for Physical Chemistry Classes

    Science.gov (United States)

    Dick-Perez, Marilu; Luxford, Cynthia J.; Windus, Theresa L.; Holme, Thomas

    2016-01-01

    A 14-item, multiple-choice diagnostic assessment tool, the quantum chemistry concept inventory or QCCI, is presented. Items were developed based on published student misconceptions and content coverage and then piloted and used in advanced physical chemistry undergraduate courses. In addition to the instrument itself, data from both a pretest,…

  7. Chemistry for Whom? Gender Awareness in Teaching and Learning Chemistry

    Science.gov (United States)

    Andersson, Kristina

    2017-01-01

    Marie Ståhl and Anita Hussénius have defined what discourses dominate national tests in chemistry for Grade 9 in Sweden by using feminist, critical didactic perspectives. This response seeks to expand the results in Ståhl and Hussénius's article "Chemistry inside an epistemological community box!--Discursive exclusions and inclusions in the…

  8. Determining Factors for the Accuracy of DMRG in Chemistry

    CERN Document Server

    Keller, Sebastian F

    2014-01-01

    The Density Matrix Renormalization Group (DMRG) algorithm has been a rising star for the accurate ab initio exploration of Born-Oppenheimer potential energy surfaces in theoretical chemistry. However, owing to its iterative numerical nature, pit falls, that can affect the accuracy of DMRG energies, need to be circumvented. Here, after a brief introduction into this quantum chemical method, we discuss criteria that determine the accuracy of DMRG calculations.

  9. Pentavalent Uranium Chemistry - Synthetic Pursuit Of A Rare Oxidation State

    Energy Technology Data Exchange (ETDEWEB)

    Graves, Christopher R [Los Alamos National Laboratory; Kiplinger, Jaqueline L [Los Alamos National Laboratory

    2009-01-01

    This feature article presents a comprehensive overview of pentavalent uranium systems in non-aqueous solution with a focus on the various synthetic avenues employed to access this unusual and very important oxidation state. Selected characterization data and theoretical aspects are also included. The purpose is to provide a perspective on this rapidly evolving field and identify new possibilities for future developments in pentavalent uranium chemistry.

  10. Nuclear Chemistry and Chemistry of f-Elements in Chemistry Curriculum at Secondary Schools

    OpenAIRE

    Distler, Petr

    2016-01-01

    This master's degree thesis, called Nuclear Chemistry and Chemistry of f-Elements in Chemistry Curriculum at Secondary Schools, conducts a research of the most commonly used high school textbooks. Within the textbook research, topics such as atomic nucleus composition, radioactivity, and f-elements were studied in order to evaluate to what extent contemporary textbooks meet to the curriculum requirements. Based on the textbook research, the new teaching texts, materials, and teaching tasks in...

  11. Green Chemistry Metrics with Special Reference to Green Analytical Chemistry

    Directory of Open Access Journals (Sweden)

    Marek Tobiszewski

    2015-06-01

    Full Text Available The concept of green chemistry is widely recognized in chemical laboratories. To properly measure an environmental impact of chemical processes, dedicated assessment tools are required. This paper summarizes the current state of knowledge in the field of development of green chemistry and green analytical chemistry metrics. The diverse methods used for evaluation of the greenness of organic synthesis, such as eco-footprint, E-Factor, EATOS, and Eco-Scale are described. Both the well-established and recently developed green analytical chemistry metrics, including NEMI labeling and analytical Eco-scale, are presented. Additionally, this paper focuses on the possibility of the use of multivariate statistics in evaluation of environmental impact of analytical procedures. All the above metrics are compared and discussed in terms of their advantages and disadvantages. The current needs and future perspectives in green chemistry metrics are also discussed.

  12. Green Chemistry Metrics with Special Reference to Green Analytical Chemistry.

    Science.gov (United States)

    Tobiszewski, Marek; Marć, Mariusz; Gałuszka, Agnieszka; Namieśnik, Jacek

    2015-06-12

    The concept of green chemistry is widely recognized in chemical laboratories. To properly measure an environmental impact of chemical processes, dedicated assessment tools are required. This paper summarizes the current state of knowledge in the field of development of green chemistry and green analytical chemistry metrics. The diverse methods used for evaluation of the greenness of organic synthesis, such as eco-footprint, E-Factor, EATOS, and Eco-Scale are described. Both the well-established and recently developed green analytical chemistry metrics, including NEMI labeling and analytical Eco-scale, are presented. Additionally, this paper focuses on the possibility of the use of multivariate statistics in evaluation of environmental impact of analytical procedures. All the above metrics are compared and discussed in terms of their advantages and disadvantages. The current needs and future perspectives in green chemistry metrics are also discussed.

  13. From organic chemistry to fat and oil chemistry*

    Directory of Open Access Journals (Sweden)

    Deffense Etienne

    2009-01-01

    Full Text Available With his work on animal fat and identification of fatty acids, Chevreul was a pioneer in organic chemistry. As Chevreul, I had a passion for organic chemistry too. It was then, an honour and a pleasure to present in 2008 at EFL in Athens this presentation entitled “From organic chemistry to fat and oil chemistry” because my background in organic chemistry helped me all along my professional career to understand and implement new developments related to oil and fat technology and processing. Among the topics which I worked out, I highlighted more particularly the following subjects: the degumming chemistry of oil and fat; the improvement of physical refining; a new chemical analytical tool for the dry fractionation; new development in the dry fractionation

  14. Significant steps in the evolution of analytical chemistry--is the today's analytical chemistry only chemistry?

    Science.gov (United States)

    Karayannis, Miltiades I; Efstathiou, Constantinos E

    2012-12-15

    In this review the history of chemistry and specifically the history and the significant steps of the evolution of analytical chemistry are presented. In chronological time spans, covering the ancient world, the middle ages, the period of the 19th century, and the three evolutional periods, from the verge of the 19th century to contemporary times, it is given information for the progress of chemistry and analytical chemistry. During this period, analytical chemistry moved gradually from its pure empirical nature to more rational scientific activities, transforming itself to an autonomous branch of chemistry and a separate discipline. It is also shown that analytical chemistry moved gradually from the status of exclusive serving the chemical science, towards serving, the environment, health, law, almost all areas of science and technology, and the overall society. Some recommendations are also directed to analytical chemistry educators concerning the indispensable nature of knowledge of classical analytical chemistry and the associated laboratory exercises and to analysts, in general, why it is important to use the chemical knowledge to make measurements on problems of everyday life. Copyright © 2012 Elsevier B.V. All rights reserved.

  15. Tropospheric Halogen Chemistry

    Science.gov (United States)

    von Glasow, R.; Crutzen, P. J.

    2003-12-01

    Halogens are very reactive chemicals that are known to play an important role in anthropogenic stratospheric ozone depletion chemistry, first recognized by Molina and Rowland (1974). However, they also affect the chemistry of the troposphere. They are of special interest because they are involved in many reaction cycles that can affect the oxidation power of the atmosphere indirectly by influencing the main oxidants O3 and its photolysis product OH and directly, e.g., by reactions of the Cl radical with hydrocarbons (e.g., CH4).Already by the middle of the nineteenth century, Marchand (1852) reported the presence of bromine and iodine in rain and other natural waters. He also mentions the benefits of iodine in drinking water through the prevention of goitres and cretinism. In a prophetic monograph "Air and Rain: The Beginnings of a Chemical Climatology," Smith (1872) describes measurements of chloride in rain water, which he states to originate partly from the oceans by a process that he compares with the bursting of "soap bubbles" which produces "small vehicles" that transfer small spray droplets of seawater to the air. From deviations of the sulfate-to-chloride ratio in coastal rain compared to seawater, Smith concluded that chemical processes occur once the particles are airborne.For almost a century thereafter, however, atmospheric halogens received little attention. One exception was the work by Cauer (1939), who reported that iodine pollution has been significant in Western and Central Europe due to the inefficient burning of seaweed, causing mean gas phase atmospheric concentrations as high as or greater than 0.5 μg m-3. In his classical textbook Air Chemistry and Radioactivity, Junge (1963) devoted less than three pages to halogen gas phase chemistry, discussing chlorine and iodine. As reviewed by Eriksson (1959a, b), the main atmospheric source of halogens is sea salt, derived from the bursting of bubbles of air which are produced by ocean waves and other

  16. Topics in Theoretical Physics

    Energy Technology Data Exchange (ETDEWEB)

    Cohen, Andrew [Boston Univ., MA (United States); Schmaltz, Martin [Boston Univ., MA (United States); Katz, Emmanuel [Boston Univ., MA (United States); Rebbi, Claudio [Boston Univ., MA (United States); Glashow, Sheldon [Boston Univ., MA (United States); Brower, Richard [Boston Univ., MA (United States); Pi, So-Young [Boston Univ., MA (United States)

    2016-09-30

    This award supported a broadly based research effort in theoretical particle physics, including research aimed at uncovering the laws of nature at short (subatomic) and long (cosmological) distances. These theoretical developments apply to experiments in laboratories such as CERN, the facility that operates the Large Hadron Collider outside Geneva, as well as to cosmological investigations done using telescopes and satellites. The results reported here apply to physics beyond the so-called Standard Model of particle physics; physics of high energy collisions such as those observed at the Large Hadron Collider; theoretical and mathematical tools and frameworks for describing the laws of nature at short distances; cosmology and astrophysics; and analytic and computational methods to solve theories of short distance physics. Some specific research accomplishments include + Theories of the electroweak interactions, the forces that give rise to many forms of radioactive decay; + Physics of the recently discovered Higgs boson. + Models and phenomenology of dark matter, the mysterious component of the universe, that has so far been detected only by its gravitational effects. + High energy particles in astrophysics and cosmology. + Algorithmic research and Computational methods for physics of and beyond the Standard Model. + Theory and applications of relativity and its possible limitations. + Topological effects in field theory and cosmology. + Conformally invariant systems and AdS/CFT. This award also supported significant training of students and postdoctoral fellows to lead the research effort in particle theory for the coming decades. These students and fellows worked closely with other members of the group as well as theoretical and experimental colleagues throughout the physics community. Many of the research projects funded by this grant arose in response to recently obtained experimental results in the areas of particle physics and cosmology. We describe a few of

  17. Dynamic imine chemistry.

    Science.gov (United States)

    Belowich, Matthew E; Stoddart, J Fraser

    2012-03-21

    Formation of an imine--from an amine and an aldehyde--is a reversible reaction which operates under thermodynamic control such that the formation of kinetically competitive intermediates are, in the fullness of time, replaced by the thermodynamically most stable product(s). For this fundamental reason, the imine bond has emerged as an extraordinarily diverse and useful one in the hands of synthetic chemists. Imine bond formation is one of a handful of reactions which define a discipline known as dynamic covalent chemistry (DCC), which is now employed widely in the construction of exotic molecules and extended structures on account of the inherent 'proof-reading' and 'error-checking' associated with these reversible reactions. While both supramolecular chemistry and DCC operate under the regime of reversibility, DCC has the added advantage of constructing robust molecules on account of the formation of covalent bonds rather than fragile supermolecules resulting from noncovalent bonding interactions. On the other hand, these products tend to require more time to form--sometimes days or even months--but their formation can often be catalysed. In this manner, highly symmetrical molecules and extended structures can be prepared from relatively simple precursors. When DCC is utilised in conjunction with template-directed protocols--which rely on the use of noncovalent bonding interactions between molecular building blocks in order to preorganise them into certain relative geometries as a prelude to the formation of covalent bonds under equilibrium control--an additional level of control of structure and topology arises which offers a disarmingly simple way of constructing mechanically-interlocked molecules, such as rotaxanes, catenanes, Borromean rings, and Solomon knots. This tutorial review focuses on the use of dynamic imine bonds in the construction of compounds and products formed with and without the aid of additional templates. While synthesis under thermodynamic

  18. Compressed Sensing for Chemistry

    Science.gov (United States)

    Sanders, Jacob Nathan

    Many chemical applications, from spectroscopy to quantum chemistry, involve measuring or computing a large amount of data, and then compressing this data to retain the most chemically-relevant information. In contrast, compressed sensing is an emergent technique that makes it possible to measure or compute an amount of data that is roughly proportional to its information content. In particular, compressed sensing enables the recovery of a sparse quantity of information from significantly undersampled data by solving an ℓ 1-optimization problem. This thesis represents the application of compressed sensing to problems in chemistry. The first half of this thesis is about spectroscopy. Compressed sensing is used to accelerate the computation of vibrational and electronic spectra from real-time time-dependent density functional theory simulations. Using compressed sensing as a drop-in replacement for the discrete Fourier transform, well-resolved frequency spectra are obtained at one-fifth the typical simulation time and computational cost. The technique is generalized to multiple dimensions and applied to two-dimensional absorption spectroscopy using experimental data collected on atomic rubidium vapor. Finally, a related technique known as super-resolution is applied to open quantum systems to obtain realistic models of a protein environment, in the form of atomistic spectral densities, at lower computational cost. The second half of this thesis deals with matrices in quantum chemistry. It presents a new use of compressed sensing for more efficient matrix recovery whenever the calculation of individual matrix elements is the computational bottleneck. The technique is applied to the computation of the second-derivative Hessian matrices in electronic structure calculations to obtain the vibrational modes and frequencies of molecules. When applied to anthracene, this technique results in a threefold speed-up, with greater speed-ups possible for larger molecules. The

  19. Theoretically Optimal Distributed Anomaly Detection

    Data.gov (United States)

    National Aeronautics and Space Administration — A novel general framework for distributed anomaly detection with theoretical performance guarantees is proposed. Our algorithmic approach combines existing anomaly...

  20. Recent computational chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Onishi, Taku [Department of Chemistry for Materials, and The Center of Ultimate Technology on nano-Electronics, Mie University (Japan); Center for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo (Norway)

    2015-12-31

    Now we can investigate quantum phenomena for the real materials and molecules, and can design functional materials by computation, due to the previous developments of quantum theory and calculation methods. As there still exist the limit and problem in theory, the cooperation between theory and computation is getting more important to clarify the unknown quantum mechanism, and discover more efficient functional materials. It would be next-generation standard. Finally, our theoretical methodology for boundary solid is introduced.

  1. News from Online: Green Chemistry

    Science.gov (United States)

    Uffelman, Erich S.

    2004-01-01

    Green chemistry closely relates to energy and environmental problems, and includes the promotion of environmental friendly products and systems within the framework of renewable resources. Various websites on green chemistry are reviewed, one of which lists the 12 commandments of this particular subject.

  2. Chemistry Teachers' Views of Creativity

    Science.gov (United States)

    Akkanat, Çigdem; Gökdere, Murat

    2015-01-01

    The purpose of this study was to determine chemistry teachers' views of creativity. In this study, phenomenology method, one of the qualitative research patterns, was used. The participants of this study were 13 chemistry teachers working in Amasya. A semi-structured interview form was used for data collection. By using NVivo 9 qualitative…

  3. How fast is ultrafast chemistry

    OpenAIRE

    Bagchi, Biman

    1995-01-01

    The field of ultrafast chemistry has seen a string of remarkable discoveries in the recent years. In this article we briefly discuss some of the problems solved recently. The understanding that has emerged from these studies has important consequences non only in chemistry but also in diverse biological processes.

  4. Modern Trends in Inorganic Chemistry

    Indian Academy of Sciences (India)

    Administrator

    The series of symposia on 'Modern Trends in Inorganic Chemistry' (MTIC), which began in 1985 at the Indian Association for Cultivation of Science, Calcutta has evolved into a forum for the Inorganic Chemistry fraternity of the country to meet every two years and discuss the current status and future projections of research in.

  5. Plasma chemistry and its applications

    Science.gov (United States)

    Hozumi, K.

    1980-01-01

    The relationship between discharge phenomena and plasma chemistry, as well as the equipment and mechanisms of plasma chemical reactions are described. Various areas in which plasma chemistry is applied are surveyed, such as: manufacturing of semiconductor integrated circuits; synthetic fibers; high polymer materials for medical uses; optical lenses; and membrane filters (reverse penetration films).

  6. Introducing Relativity into Quantum Chemistry

    Science.gov (United States)

    Li, Wai-Kee; Blinder, S. M.

    2011-01-01

    It is not often realized by chemists that the special theory of relativity is behind several aspects of quantum chemistry. The Schrdinger equation itself is based on relations between space-time and energy-momentum four vectors. Electron spin is, of course, the most obvious manifestation of relativity. The chemistry of some heavy elements is…

  7. Contextualising Nanotechnology in Chemistry Education

    Science.gov (United States)

    O'Connor, Christine; Hayden, Hugh

    2008-01-01

    In recent years nanotechnology has become part of the content of many undergraduate chemistry and physics degree courses. This paper deals with the role of contextualisation of nanotechnology in the delivery of the content, as nanotechnology is only now being slowly integrated into many chemistry degree courses in Ireland and elsewhere. An…

  8. Rethinking Undergraduate Physical Chemistry Curricula

    Science.gov (United States)

    Miller, Stephen R.

    2016-01-01

    A summary of fundamental changes made to the undergraduate physical chemistry curriculum in the Chemistry Department at Gustavus Adolphus College (beginning in the 2013-2014 academic year) is presented. The yearlong sequence now consists of an introductory semester covering both quantum mechanics and thermodynamics/kinetics, followed by a second…

  9. Refresher Course in Experimental Chemistry

    Indian Academy of Sciences (India)

    Srimath

    diverse topics such as chemical kinetics, electrochemistry, spectrophotometry, polymer chemistry, advanced synthesis in inorganic and organic chemistry and molecular modelling. The focus of this. Course is to acquaint the participants with novel avenues of sensitizing the students at the undergraduate level about the ...

  10. Students' Perceptions of Teaching in Context-based and Traditional Chemistry Classrooms: Comparing content, learning activities, and interpersonal perspectives

    Science.gov (United States)

    Overman, Michelle; Vermunt, Jan D.; Meijer, Paulien C.; Bulte, Astrid M. W.; Brekelmans, Mieke

    2014-07-01

    Context-based curriculum reforms in chemistry education are thought to bring greater diversity to the ways in which chemistry teachers organize their teaching. First and foremost, students are expected to perceive this diversity. However, empirical research on how students perceive their teacher's teaching in context-based chemistry classrooms, and whether this teaching differs from traditional chemistry lessons, is scarce. This study aims to develop our understanding of what teaching looks like, according to students, in context-based chemistry classrooms compared with traditional chemistry classrooms. As such, it might also provide a better understanding of whether teachers implement and attain the intentions of curriculum developers. To study teacher behaviour we used three theoretical perspectives deemed to be important for student learning: a content perspective, a learning activities perspective, and an interpersonal perspective. Data were collected from 480 students in 24 secondary chemistry classes in the Netherlands. Our findings suggest that, according to the students, the changes in teaching in context-based chemistry classrooms imply a lessening of the emphasis on fundamental chemistry and the use of a teacher-centred approach, compared with traditional chemistry classrooms. However, teachers in context-based chemistry classrooms seem not to display more 'context-based' teaching behaviour, such as emphasizing the relation between chemistry, technology, and society and using a student-centred approach. Furthermore, students in context-based chemistry classrooms perceive their teachers as having less interpersonal control and showing less affiliation than teachers in traditional chemistry classrooms. Our findings should be interpreted in the context of former and daily experiences of both teachers and students. As only chemistry is reformed in the schools in which context-based chemistry is implemented, it is challenging for both students and teachers to

  11. Getting Hooked on Chemistry

    Science.gov (United States)

    Mason, Diana S.

    2002-04-01

    Other fun things in this issue include three Quote Boxes by Olney (3) that will allow your students to engage in deductive reasoning to solve the puzzles. Kelkar (4) presents a slightly more difficult but very clever mystery element game; it provides clues to element symbols that all fit into a single matrix. Ibanez's game (5) lists popular sayings or proverbs and the student's job is to match each with an analogous chemical phenomenon. As always, answers are provided. For the more sophisticated among us, there is Who Wants to Be a Chemist Extraordinaire? devised by Campbell and Muzyka (6), who describe their use of online chemistry game shows patterned on popular TV programs. Examples of the HTML files with sample questions are available through JCE Online. These are just some of the many suggestions that can be found in this issue of JCE. Try a few, you might like them!

  12. Introduction to structural chemistry

    CERN Document Server

    Batsanov, Stepan S

    2014-01-01

    A concise description of models and quantitative parameters in structural chemistry and their interrelations, with 280 tables and >3000 references giving the most up-to-date experimental data on energy characteristics of atoms, molecules and crystals (ionisation potentials, electron affinities, bond energies, heats of phase transitions, band and lattice energies), optical properties (refractive index, polarisability), spectroscopic characteristics and geometrical parameters (bond distances and angles, coordination numbers) of substances in gaseous, liquid and solid states, in glasses and melts, for various thermodynamic conditions. Systems of metallic, covalent, ionic and van der Waals radii, effective atomic charges and other empirical and semi-empirical models are critically revised. Special attention is given to new and growing areas: structural studies of solids under high pressures and van der Waals molecules in gases. The book is addressed to researchers, academics, postgraduates and advanced-course stu...

  13. Beryllium chemistry and processing

    CERN Document Server

    Walsh, Kenneth A

    2009-01-01

    This book introduces beryllium; its history, its chemical, mechanical, and physical properties including nuclear properties. The 29 chapters include the mineralogy of beryllium and the preferred global sources of ore bodies. The identification and specifics of the industrial metallurgical processes used to form oxide from the ore and then metal from the oxide are thoroughly described. The special features of beryllium chemistry are introduced, including analytical chemical practices. Beryllium compounds of industrial interest are identified and discussed. Alloying, casting, powder processing, forming, metal removal, joining and other manufacturing processes are covered. The effect of composition and process on the mechanical and physical properties of beryllium alloys assists the reader in material selection. The physical metallurgy chapter brings conformity between chemical and physical metallurgical processing of beryllium, metal, alloys, and compounds. The environmental degradation of beryllium and its all...

  14. Lessons for Introductory Chemistry

    Science.gov (United States)

    Martin, John S.; Blackburn, Edward V.

    2000-07-01

    These twelve lessons, and an introductory lesson, are tutorials in basic topics of introductory chemistry. They are suitable for school use, individual study, or distance learning. They are particularly valuable as review material for students in more advanced courses who may have been away from the subject for some time. They contain a great variety of problems and exercises driven by random-number generators, so that the same problem never repeats exactly. The lessons are, for the most part, Socratic dialogues in which the student is required to answer questions and perform simulated experiments in order to discover chemical principles. They are organized in an intuitive chapter and page structure. One may move readily around each lesson. There are many on-screen facilities such as help, data tables, and a calculator.

  15. Advances in analytical chemistry

    Science.gov (United States)

    Arendale, W. F.; Congo, Richard T.; Nielsen, Bruce J.

    1991-01-01

    Implementation of computer programs based on multivariate statistical algorithms makes possible obtaining reliable information from long data vectors that contain large amounts of extraneous information, for example, noise and/or analytes that we do not wish to control. Three examples are described. Each of these applications requires the use of techniques characteristic of modern analytical chemistry. The first example, using a quantitative or analytical model, describes the determination of the acid dissociation constant for 2,2'-pyridyl thiophene using archived data. The second example describes an investigation to determine the active biocidal species of iodine in aqueous solutions. The third example is taken from a research program directed toward advanced fiber-optic chemical sensors. The second and third examples require heuristic or empirical models.

  16. Reaxys Medicinal Chemistry

    OpenAIRE

    2015-01-01

    Представлены руководства по работе с базой данных по медицинской химии REAXYS MEDICINAL CHEMISTRY издательства Elsevier на английском и русском языках.

  17. Silane Discharge Ion Chemistry.

    Science.gov (United States)

    Chatham, Robert Hood, III

    We have studied silane dc, rf and dc proximity discharges, using mass spectroscopic measurements of the positive ions as a detailed diagnostic for the type of discharge used to produce hydrogenated amorphous silicon solar photovoltaic cells. The properties and quality of these films depends in a very complex way upon the interactions of the many reactive neutral and ion species in the discharge. We have developed qualitative models of the ion chemical processes in these discharges from our measurements. Knowledge of the ion-molecule and electron-molecule collision cross sections is important to any attempt at understanding silane discharge chemistry. Consequently, we have measured the electron impact ionization cross sections for silane and disilane, and for comparison purposes also for methane and ethane. In addition, we have measured the rate coefficients for charge exchange reactions of He('+), Ne('+), and Ar('+) with silane, disilane, methane, and ethane, as these are important to understanding discharges in inert gas-silane mixtures. We have developed a detailed quantitative model of the cathode sheath region of a silane dc discharge, by extending the best recent calculation of the electron motion in the sheath to a self-consistent form which includes the ion motion. This model is used with comparison of silane dc discharge data to diagnose the ion chemistry occurring in the sheath region of silane dc discharge. The understanding of the discharge ion chemical processes that we have gained in this study represent an important step toward understanding the chemical and physical processes leading to film growth.

  18. Handbook of relativistic quantum chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Wenjian (ed.) [Peking Univ., Beijing (China). Center for Computational Science and Engineering

    2017-03-01

    This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantum chemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantum chemistry is an integral component of computational chemistry, this handbook also supplements the ''Handbook of Computational Chemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantum chemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.

  19. Chemistry of Art and Color Sudoku Puzzles

    Science.gov (United States)

    Welsh, Michael J.

    2007-01-01

    Sudoku puzzle format was used to teach light science and chemistry terms to students of Chemistry of Art and Color. The puzzles were used to motivate and encourage students to learn chemistry in an easier and in friendly fashion.

  20. Chemistry Concepts and Vocabulary from Root Words

    Indian Academy of Sciences (India)

    /fulltext/reso/011/07/0080-0098. Keywords. Introductory chemistry; interdisciplinary; vocabulary; language of chemistry; curriculum. Author Affiliations. Nittala S Sarma1. School of Chemistry, Andhra University, Visakhapatnam 530 003, India ...

  1. Quantum chemistry-assisted synthesis route development

    Energy Technology Data Exchange (ETDEWEB)

    Hori, Kenji; Sumimoto, Michinori [Graduate School of Science and Engineering, Yamaguchi University, Tokiwadai, Ube, Yamaguchi 755-8611 (Japan); Murafuji, Toshihiro [Graduate School of Medicine, Yamaguchi University, Yamaguchi, Yamaguchi 753-8512 (Japan)

    2015-12-31

    We have been investigating “quantum chemistry-assisted synthesis route development” using in silico screenings and applied the method to several targets. Another example was conducted to develop synthesis routes for a urea derivative, namely 1-(4-(trifluoromethyl)-2-oxo-2H-chromen-7-yl)urea. While five synthesis routes were examined, only three routes passed the second in silico screening. Among them, the reaction of 7-amino-4-(trifluoromethyl)-2H-chromen-2-one and O-methyl carbamate with BF{sub 3} as an additive was ranked as the first choice for synthetic work. We were able to experimentally obtain the target compound even though its yield was as low as 21 %. The theoretical result was thus consistent with that observed. The summary of transition state data base (TSDB) is also provided. TSDB is the key to reducing time of in silico screenings.

  2. Chemistry for whom? Gender awareness in teaching and learning chemistry

    Science.gov (United States)

    Andersson, Kristina

    2017-06-01

    Marie Ståhl and Anita Hussénius have defined what discourses dominate national tests in chemistry for Grade 9 in Sweden by using feminist, critical didactic perspectives. This response seeks to expand the results in Ståhl and Hussénius's article Chemistry inside an epistemological community box!— Discursive exclusions and inclusions in the Swedish national tests in chemistry, by using different facets of gender awareness. The first facet—Gender awareness in relations to the test designers' own conceptions—highlighted how the gender order where women are subordinated men becomes visible in the national tests as a consequence of the test designers internalized conceptions. The second facet—Gender awareness in relation to chemistry—discussed the hierarchy between discourses within chemistry. The third facet—Gender awareness in relation to students—problematized chemistry in relation to the students' identity formation. In summary, I suggest that the different discourses can open up new ways to interpret chemistry and perhaps dismantle the hegemonic chemistry discourse.

  3. NATO Advanced Study Institute on Fundamental and Technological Aspects of Organo-f-Element Chemistry

    CERN Document Server

    Fragalà, Ignazio

    1985-01-01

    The past decade has seen a dramatic acceleration of activity and interest in phenomena surrounding lanthanide and actinide organo­ metallic compounds. Around the world, active research in organo-f­ element synthesis, chemistry, catalysis, crystallography, and quantum chemistry is in progress. This activity has spanned a remarkably wide range of disciplines, from synthetic/mechanistic inorganic and organic chemistry to radiochemistry, catalytic chemistry, spectroscopy (vibra­ tional, optical, magnetic resonance, photoelectron, Mossbauer), X-ray and neutron diffraction structural analysis, as well as to crystal field and molecular orbital theoretical studies at the interface of chemistry and physics. These investigations have been motivated both by fundamental and applied goals. The evidence that f-element organo­ metallic compounds have unique chemical and physical properties which cannot be duplicated by organometallic compounds of d-block elements has suggested many new areas of endeavor and application....

  4. Aqueous-phase chemistry of the transactinides

    Energy Technology Data Exchange (ETDEWEB)

    Kratz, J.V. [Mainz Univ. (Germany). Inst. fuer Kernchemie

    2011-07-01

    The experimental techniques developed to perform rapid chemical separations of the heaviest elements in the aqueous phase are presented. In general, these include transport of the nuclear reaction products to a separation device by the gas-jet technique and dissolution in an aqueous solution containing inorganic ligands for complex formation. The complexes are chemically characterized by a partition method which can be liquid-liquid extraction, ion-exchange- or reversed-phase extraction chromatography. The separated fractions are quickly evaporated to dryness for the preparation of samples for {alpha}-particle spectroscopy. Comments are given on the special situation in which chemistry has to be studied with single atoms. Theoretical predictions of chemical properties are compared to the presently known chemical behaviour of rutherfordium, Rf (element 104), dubnium, Db (element 105), seaborgium, Sg (element 106), and hassium, Hs (element 108) and to that of their lighter homologs in the Periodic Table in order to assess the role of relativistic effects in the chemistry of the heaviest elements. (orig.)

  5. Research needs and opportunities in radiation chemistry workshop

    Energy Technology Data Exchange (ETDEWEB)

    Barbara, Paul F

    1998-04-19

    There is a growing urgency for forefront basic research on ionizing radiation-induced chemical reactions, due to the relevance of these reactions in such areas of critical national need as environmental waste management, environmental remediation, nuclear energy production, and medical diagnosis and radiation therapy. Fortunately, the emergence of new theoretical and experimental tools for the study of radiation-induced chemical and physical processes, i.e. Radiation Chemistry, makes future progress quite promising. Nevertheless, a recent decline in he number of young investigators in radiation chemistry, as well as a natural obsolescence of large research facilities in radiation chemistry are serious obstacles to further progress. Understanding radiation-induced processes is of vital significance in such diverse fields as waste remediation in environmental cleanup, radiation processing of polymers and food, medical diagnosis and therapy, catalysis of chemical reactions, environmentally benign synthesis, and nuclear energy production. Radiation chemistry provides for these fields fundamental quantitative data, such as reaction rate coefficients, diffusion coefficients, radiation chemical yields, etc. As well as providing useful quantitative information of technological and medical importance, radiation chemistry is also a valuable tool for solving fundamental problems in chemistry and in material sciences. Exploiting the many facets of radiation chemistry requires a thorough and comprehensive understanding of the underlying chemical and physical processes. An understanding of the structure and dynamics of “tracks” produced by ionizing radiation is a central issue in the field. There is a continuing need to study the ultrafast processes that link the chemistry and physics of radiation-induced phenomena. This is especially true for practically important, but less well understood, nonstandard environments such as interfacial systems, supercritical media, and

  6. Is fossil cycle chemistry the Cinderella of power plant chemistry?

    Energy Technology Data Exchange (ETDEWEB)

    Bursik, L. [BHT GmbH, Kusterdingen-Wankheim (Germany); Bursik, A. [PowerPlant Chemistry GmbH, Neulussheim (Germany)

    2008-01-15

    A survey of the topics addressed at three major European power plant chemistry conferences has revealed that fossil cycle chemistry, like the neglected stepsister Cinderella, is not getting the attention it deserves. Boiler tube failures are the leading cause of forced outages in the conventional fossil plant utility industry, and heat recovery steam generator tube failures are the major cause of damage in the multiple-pressure combined-cycle plants. While other topics are surely important, more honest and open discussion of chemistry-related problems in fossil cycles is imperative to achieving operational benefits like higher reliability, availability, and efficiency. (orig.)

  7. In-Package Chemistry Abstraction

    Energy Technology Data Exchange (ETDEWEB)

    P.S. Domski

    2003-07-21

    The work associated with the development of this model report was performed in accordance with the requirements established in ''Technical Work Plan for Waste Form Degradation Modeling, Testing, and Analyses in Support of SR and LA'' (BSC 2002a). The in-package chemistry model and in-package chemistry model abstraction are developed to predict the bulk chemistry inside of a failed waste package and to provide simplified expressions of that chemistry. The purpose of this work is to provide the abstraction model to the Performance Assessment Project and the Waste Form Department for development of geochemical models of the waste package interior. The scope of this model report is to describe the development and validation of the in-package chemistry model and in-package chemistry model abstraction. The in-package chemistry model will consider chemical interactions of water with the waste package materials and the waste form for commercial spent nuclear fuel (CSNF) and codisposed high-level waste glass (HLWG) and N Reactor spent fuel (CDNR). The in-package chemistry model includes two sub-models, the first a water vapor condensation (WVC) model, where water enters a waste package as vapor and forms a film on the waste package components with subsequent film reactions with the waste package materials and waste form--this is a no-flow model, the reacted fluids do not exit the waste package via advection. The second sub-model of the in-package chemistry model is the seepage dripping model (SDM), where water, water that may have seeped into the repository from the surrounding rock, enters a failed waste package and reacts with the waste package components and waste form, and then exits the waste package with no accumulation of reacted water in the waste package. Both of the submodels of the in-package chemistry model are film models in contrast to past in-package chemistry models where all of the waste package pore space was filled with water. The

  8. Bioconjugation in pharmaceutical chemistry.

    Science.gov (United States)

    Veronese, F M; Morpurgo, M

    1999-08-30

    Polymer conjugation is of increasing interest in pharmaceutical chemistry for delivering drugs of simple structure or complex compounds such peptides, enzymes and oligonucleotides. For long time drugs, mainly with antitumoral activity, have been coupled to natural or synthetic polymers with the purpose of increasing their blood permanence time, taking advantage of the increased mass that reduces kidney ultrafiltration. However only recently complex constructs were devised that exploit the 'enhanced permeability and retention' (EPR) effect for an efficient tumor targeting, the high molecular weight for adsorption or receptor mediated endocytosis and finally a lysosomotropic targeting, taking advantage of acid labile bonds or cathepsin susceptible polypeptide spacers between polymer and drug. New original, very active conjugates of this type, as those based on poly(hydroxyacrylate) polymers, are already in advanced state of development. Labile oligonucleotides, including antisense drugs, were also successfully coupled to polymers in view of an increased cell penetration and stabilization towards nucleases. However, the most active research activity resides in the field of polypeptides and proteins delivery, mainly for the two following reasons: first of all because a great number of therapeutically interesting compounds are now being produced by genetic engineering in large quantity and, secondly, because these products are difficult to administer to patients for several inherent drawbacks. Proteins are in fact easily digested by many endo- and exo-peptidases present in blood or in other body districts; most of them are immunogenic to some extent and, finally, they are rapidly excreted by kidney ultrafiltration. Covalent polymer conjugation at protein surface was demonstrated to reduce or eliminate these problems, since the bound polymer behaves like a shield hindering the approach of proteolytic enzymes, antibodies, or antigen processing cell. Furthermore, the

  9. Alcohol combustion chemistry

    KAUST Repository

    Sarathy, Mani

    2014-10-01

    Alternative transportation fuels, preferably from renewable sources, include alcohols with up to five or even more carbon atoms. They are considered promising because they can be derived from biological matter via established and new processes. In addition, many of their physical-chemical properties are compatible with the requirements of modern engines, which make them attractive either as replacements for fossil fuels or as fuel additives. Indeed, alcohol fuels have been used since the early years of automobile production, particularly in Brazil, where ethanol has a long history of use as an automobile fuel. Recently, increasing attention has been paid to the use of non-petroleum-based fuels made from biological sources, including alcohols (predominantly ethanol), as important liquid biofuels. Today, the ethanol fuel that is offered in the market is mainly made from sugar cane or corn. Its production as a first-generation biofuel, especially in North America, has been associated with publicly discussed drawbacks, such as reduction in the food supply, need for fertilization, extensive water usage, and other ecological concerns. More environmentally friendly processes are being considered to produce alcohols from inedible plants or plant parts on wasteland. While biofuel production and its use (especially ethanol and biodiesel) in internal combustion engines have been the focus of several recent reviews, a dedicated overview and summary of research on alcohol combustion chemistry is still lacking. Besides ethanol, many linear and branched members of the alcohol family, from methanol to hexanols, have been studied, with a particular emphasis on butanols. These fuels and their combustion properties, including their ignition, flame propagation, and extinction characteristics, their pyrolysis and oxidation reactions, and their potential to produce pollutant emissions have been intensively investigated in dedicated experiments on the laboratory and the engine scale

  10. Theoretical models for fluid thermodynamics based on the quasi-Gaussian entropy theory

    NARCIS (Netherlands)

    Amadei, Andrea

    1998-01-01

    Summary The theoretical modeling of fluid thermodynamics is one of the most challenging fields in physical chemistry. In fact the fluid behavior, except at very low density conditions, is still extremely difficult to be modeled from a statistical mechanical point of view, as for any realistic model

  11. A theoretical perspective of the nature of hydrogen-bond types - the atoms in molecules approach

    Czech Academy of Sciences Publication Activity Database

    Pandiyan, B. V.; Kolandaivel, P.; Deepa, Palanisamy

    2014-01-01

    Roč. 112, č. 12 (2014), s. 1609-1623 ISSN 0026-8976 Institutional support: RVO:61388963 Keywords : hydrogen bond * proton affinity * deprotanation enthalpy * atoms in molecules * chemical shift Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.720, year: 2014

  12. Variation Theory: A Theory of Learning and a Useful Theoretical Framework for Chemical Education Research

    Science.gov (United States)

    Bussey, Thomas J.; Orgill, MaryKay; Crippen, Kent J.

    2013-01-01

    Instructors are constantly baffled by the fact that two students who are sitting in the same class, who have access to the same materials, can come to understand a particular chemistry concept differently. Variation theory offers a theoretical framework from which to explore possible variations in experience and the resulting differences in…

  13. Theoretical studies on the stability of the salts formed by DTDO with ...

    Indian Academy of Sciences (India)

    Georgiadou D G, Vasilopoulou M and Argitis P 2014. Chem. Phys. Lett. 601 63. 18. Glendening E, Badenhoop J, Reed A, Carpenter J,. Bohmann J, Morales C and Weinhold F, NBO, Ver- sion 50, Theoretical Chemistry Institute, University of. Wisconsin, Madison, WI (2001). 19. Lu T and Chen F 2012 J. Comput. Chem.

  14. A theoretical study of the MgNC/MgCN isomerization in the electronic ground state

    Czech Academy of Sciences Publication Activity Database

    Bludský, Ota; Špirko, Vladimír; Odaka, T. E.; Jensen, P.; Hirano, T.

    695/696, - (2004), s. 219-226 ISSN 0022-2860 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4055905 Keywords : isomerization * electronic ground state * STIRAP Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.200, year: 2004

  15. The radiation chemistry of macromolecules

    CERN Document Server

    1973-01-01

    The Radiation Chemistry of Macromolecules, Volume II is a collection of papers that discusses radiation chemistry of specific systems. Part 1 deals with radiation chemistry of substituted vinyl polymers, particularly polypropylene (PP) as its structure is intermediate between polyethylene and polyisobutylene. This part also discusses polypropylene oxide (PPOx) for it can be prepared in the atactic, isotactic, and optically active forms. One paper focuses on the fundamental chemical processes and the changes in physical properties that give rise to many different applications of polystyrene. An

  16. Smart Cities Will Need Chemistry

    Directory of Open Access Journals (Sweden)

    Alexandru WOINAROSCHY

    2016-06-01

    Full Text Available A smart city is a sustainable and efficient urban centre that provides a high quality of life to its inhabitants through optimal management of its resources. Chemical industry has a key role to play in the sustainable evolution of the smart cities. Additionally, chemistry is at the heart of all modern industries, including electronics, information technology, biotechnology and nano-technology. Chemistry can make the smart cities project more sustainable, more energy efficient and more cost effective. There are six broad critical elements of any smart city: water management systems; infrastructure; transportation; energy; waste management and raw materials consumption. In all these elements chemistry and chemical engineering are deeply involved.

  17. Catalysis and sustainable (green) chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Centi, Gabriele; Perathoner, Siglinda [Dipartimento di Chimica Industriale ed Ingegneria dei Materiali, University of Messina, Salita Sperone 31, 98166 Messina (Italy)

    2003-01-15

    Catalysis is a key technology to achieve the objectives of sustainable (green) chemistry. After introducing the concepts of sustainable (green) chemistry and a brief assessment of new sustainable chemical technologies, the relationship between catalysis and sustainable (green) chemistry is discussed and illustrated via an analysis of some selected and relevant examples. Emphasis is also given to the concept of catalytic technologies for scaling-down chemical processes, in order to develop sustainable production processes which reduce the impact on the environment to an acceptable level that allows self-depuration processes of the living environment.

  18. Advances in electron transfer chemistry

    CERN Document Server

    Mariano, Patrick S

    1993-01-01

    Advances in Electron Transfer Chemistry, Volume 3 presents studies that discuss findings in the various aspects of electron chemistry. The book is comprised of four chapters; each chapter reviews a work that tackles an issue in electron transfer chemistry. Chapter 1 discusses the photoinduced electron transfer in flexible biaryl donor-acceptor molecules. Chapter 2 tackles light-induced electron transfer in inorganic systems in homogeneous and heterogeneous phases. The book also covers internal geometry relaxation effects on electron transfer rates of amino-centered systems. The sequential elec

  19. Atmospheric and aerosol chemistry

    Energy Technology Data Exchange (ETDEWEB)

    McNeill, V. Faye [Columbia Univ., New York, NY (United States). Dept. of Chemical Engineering; Ariya, Parisa A. (ed.) [McGill Univ. Montreal, QC (Canada). Dept. of Chemistry; McGill Univ. Montreal, QC (Canada). Dept. of Atmospheric and Oceanic Sciences

    2014-09-01

    This series presents critical reviews of the present position and future trends in modern chemical research. Short and concise reports on chemistry, each written by the world renowned experts. Still valid and useful after 5 or 10 years. More information as well as the electronic version of the whole content available at: springerlink.com. Christian George, Barbara D'Anna, Hartmut Herrmann, Christian Weller, Veronica Vaida, D. J. Donaldson, Thorsten Bartels-Rausch, Markus Ammann Emerging Areas in Atmospheric Photochemistry. Lisa Whalley, Daniel Stone, Dwayne Heard New Insights into the Tropospheric Oxidation of Isoprene: Combining Field Measurements, Laboratory Studies, Chemical Modelling and Quantum Theory. Neil M. Donahue, Allen L. Robinson, Erica R. Trump, Ilona Riipinen, Jesse H. Kroll Volatility and Aging of Atmospheric Organic Aerosol. P. A. Ariya, G. Kos, R. Mortazavi, E. D. Hudson, V. Kanthasamy, N. Eltouny, J. Sun, C. Wilde Bio-Organic Materials in the Atmosphere and Snow: Measurement and Characterization V. Faye McNeill, Neha Sareen, Allison N. Schwier Surface-Active Organics in Atmospheric Aerosols.

  20. Mars aqueous chemistry experiment

    Science.gov (United States)

    Clark, Benton C.; Mason, Larry W.

    1994-01-01

    Mars Aqueous Chemistry Experiment (MACE) is designed to conduct a variety of measurements on regolith samples, encompassing mineral phase analyses, chemical interactions with H2O, and physical properties determinations. From these data, much can be learned or inferred regarding the past weathering environment, the contemporaneous soil micro-environments, and the general chemical and physical state of the Martian regolith. By analyzing both soil and duricrust samples, the nature of the latter may become more apparent. Sites may be characterized for comparative purposes and criteria could be set for selection of high priority materials on future sample return missions. The second year of the MACE project has shown significant progress in two major areas. MACE Instrument concept definition is a baseline design that has been generated for the complete MACE instrument, including definition of analysis modes, mass estimates and thermal model. The design includes multiple reagent reservoirs, 10 discrete analysis cells, sample manipulation capability, and thermal control. The MACE Measurement subsystems development progress is reported regarding measurement capabilities for aqueous ion sensing, evolved gas sensing, solution conductivity measurement, reagent addition (titration) capabilities, and optical sensing of suspended particles.

  1. Marine fragrance chemistry.

    Science.gov (United States)

    Hügel, Helmut M; Drevermann, Britta; Lingham, Anthony R; Marriott, Philip J

    2008-06-01

    The main marine message in perfumery is projected by Calone 1951 (7-methyl-2H-1,5-benzodioxepin-3(4H)-one). Kraft (Givaudan) and Gaudin (Firmenich) further maximized the marine fragrance molecular membership by extending the carbon chain of the 7-Me group. Our research targeted the polar group of the benzodioxepinone parent compound to investigate how this region of molecular makeup resonates with the dominant marine fragrance of the Calone 1951 structure. The olfactory evaluation of analogues prepared by chemical modification or removal of the CO group resulted in the introduction of aldehydic, sweet and floral-fruity notes with a diluted/diminished potency of the marine odor. To further analyze the olfactory properties of benzodioxepinones containing a diverse range of aromatic ring substituents, a novel synthesis route was developed. We found that a 7-alkyl group in Calone 1951 was essential for the maintenance of the significant marine odor characteristic, and our studies support the concept that the odorant structure occupying the hydrophobic binding pocket adjacent to the aromatic ring-binding site of the olfactory receptor is pivotal in the design and discovery of more potent and characteristic marine fragrances. How the structure of benzodioxepinones connects to marine sea-breeze fragrances is our continuing challenging research focus at the chemistry-biology interface.

  2. ENVIRONMENTAL ANALYTICAL CHEMISTRY OF ...

    Science.gov (United States)

    Within the scope of a number of emerging contaminant issues in environmental analysis, one area that has received a great deal of public interest has been the assessment of the role of pharmaceuticals and personal care products (PPCPs) as stressors and agents of change in ecosystems as well as their role in unplanned human exposure. The relationship between personal actions and the occurrence of PPCPs in the environment is clear-cut and comprehensible to the public. In this overview, we attempt to examine the separations aspect of the analytical approach to the vast array of potential analytes among this class of compounds. We also highlight the relationship between these compounds and endocrine disrupting compounds (EDCs) and between PPCPs and EDCs and the more traditional environmental analytes such as the persistent organic pollutants (POPs). Although the spectrum of chemical behavior extends from hydrophobic to hydrophilic, the current focus has shifted to moderately and highly polar analytes. Thus, emphasis on HPLC and LC/MS has grown and MS/MS has become a detection technique of choice with either electrospray ionization or atmospheric pressure chemical ionization. This contrasts markedly with the bench mark approach of capillary GC, GC/MS and electron ionization in traditional environmental analysis. The expansion of the analyte list has fostered new vigor in the development of environmental analytical chemistry, modernized the range of tools appli

  3. NWCA 2011 Soil Chemistry - Data

    Data.gov (United States)

    U.S. Environmental Protection Agency — NWCA 2011 Soil Chemistry Data. This dataset is associated with the following publication: Nahlik, A., and M.S. Fennessy. Carbon storage in US wetlands. Nature...

  4. Promoting sustainability through green chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Kirchhoff, Mary M. [American Chemical Society, 1155 Sixteenth Street, NW, Washington, DC 20036 (United States)

    2005-06-15

    Green chemistry is an important tool in achieving sustainability. The implementation of green chemistry, the design of chemical products and processes that reduce or eliminate the use and generation of hazardous substances, is essential if the expanding global population is to enjoy an increased standard of living without having a negative impact on the health of the planet. Cleaner technologies will allow the chemical enterprise to provide society with the goods and services on which it depends in an environmentally responsible manner. Green chemistry provides solutions to such global challenges as climate change, sustainable agriculture, energy, toxics in the environment, and the depletion of natural resources. A collaborative effort by industry, academia, and government is needed to promote the adoption of the green chemistry technologies necessary to achieve a sustainable society.

  5. Phosphorus chemistry in everyday living

    National Research Council Canada - National Science Library

    Toy, Arthur D. F

    1976-01-01

    The author has drawn on his 35 years of experience as a research scientist in phosphorus chemistry to produce a book that is not only readable to the non-chemist but sophisticated enough to interest...

  6. Plants and Medicinal Chemistry--2

    Science.gov (United States)

    Bailey, D.

    1977-01-01

    Second of a two part article on the influence of plants on medicinal chemistry. This part considers how drugs work, the attempts to develop anaesthetics safer than cocaine, and useful poisons. (Author/SL)

  7. Sexism in the Chemistry Curriculum

    Science.gov (United States)

    Arnold, Lois

    1977-01-01

    Pinpoints the kinds of problems that must be dealt with in attempting to eliminate sexism from educational materials in chemistry at the secondary level--problems of language, illustrations, and content. (Author/RK)

  8. The Chemistry of a Mini

    Science.gov (United States)

    Jones, C. E.

    1972-01-01

    Describes various parts of a mini car and their chemical composition. Useful information is included for science teachers to relate basic chemistry concepts and techniques with their application in automobile industry. (PS)

  9. Chemistry Education: Experiments Worth Running

    Science.gov (United States)

    Kirchhoff, Mary M.

    2007-01-01

    The Education system has decided to introduce various new experiments and a digital system for imparting chemistry education to children in schools. The new programs are expected to prepare graduate students completely for their professional lives beyond the graduate school.

  10. Chemistry of Cigarette Burning Processes

    Directory of Open Access Journals (Sweden)

    Chen P

    2014-12-01

    Full Text Available Cigarette-burning and the smoke-formation processes and smoke composition are important topics for understanding cigarette performance. This paper proposes the molecular formulas representing the active components of bright, burley, and Oriental tobaccos and a basic chemistry model of the cigarette burning processes. Previous knowledge of the cigarette burning processes and smoke formation helped to establish parameters in deriving the basic chemistry equations. The proposed chemistry provides a brief view of the mechanisms of the cigarette burning during puffing and interpuff smoldering, and can be used to interpret and predict the smoke composition for cigarettes made from bright, burley, and Oriental tobaccos. Based on the proposed chemistry, the effect of ventilation on smoke component deliveries is discussed and the reaction heat of the puffing process is estimated.

  11. Organometallic chemistry of metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Muetterties, E.L.

    1981-06-01

    The organometallic chemistry of metal surfaces is defined as a function of surface crystallography and of surface composition for a set of cyclic hydrocarbons that include benzene, toluene, cyclohexadienes, cyclohexene, cyclohexane, cyclooctatetraene, cyclooctadienes, cyclooctadiene, cycloheptatriene and cyclobutane. 12 figures.

  12. Smart Cities Will Need Chemistry

    OpenAIRE

    Alexandru WOINAROSCHY

    2016-01-01

    A smart city is a sustainable and efficient urban centre that provides a high quality of life to its inhabitants through optimal management of its resources. Chemical industry has a key role to play in the sustainable evolution of the smart cities. Additionally, chemistry is at the heart of all modern industries, including electronics, information technology, biotechnology and nano-technology. Chemistry can make the smart cities project more sustainable, more energy efficient and more cos...

  13. Overview of PWR chemistry options

    Energy Technology Data Exchange (ETDEWEB)

    Nordmann, F.; Stutzmann, A.; Bretelle, J.L. [Electricite de France, Central Labs. (France)

    2002-07-01

    EDF Central Laboratories, in charge of engineering in chemistry, of defining the chemistry specifications and studying the operation feedback and improvement for 58 PWR units, have the opportunity to evaluate many options of operation developed and applied all around the world. Thanks to these international relationships and to the benefit of a large feedback from many units, some general evaluation of the various options is discussed in this paper. (authors)

  14. Theoretical Systematization of Research Competence

    National Research Council Canada - National Science Library

    Odiel Estrada Molina

    2014-01-01

    .... The objective of this paper is to prepare a theoretical systematization of the years 1999-2013 using the existing research projects regarding the acquisition and development of research competence...

  15. Theoretical Foundations of Learning Communities

    Science.gov (United States)

    Jessup-Anger, Jody E.

    2015-01-01

    This chapter describes the historical and contemporary theoretical underpinnings of learning communities and argues that there is a need for more complex models in conceptualizing and assessing their effectiveness.

  16. Creating a Context for Chemistry

    Science.gov (United States)

    Truman Schwartz, A.

    Until relatively recently, the teaching of chemistry at the college and university level in the United States has been quite traditional and oriented primarily toward the preparation of chemists. Students not concentrating in the sciences have often been poorly served by existing courses. Chemistry in Context: Applying Chemistry to Society, a textbook for nonscience majors developed under the sponsorship of the American Chemical Society, is an effort to address the needs and interests of this audience. The book introduces the phenomena and principles of chemistry within the context of socially significant issues such as global warming, ozone depletion, alternate energy sources, nutrition, and genetic engineering. The chemistry is presented as needed to inform an understanding of the central topics, and the text features student-centered activities designed to promote critical thinking and risk-benefit analysis as well as an understanding of chemical principles. This paper summarizes the origin, development, content, pedagogy, evaluation, and influence of Chemistry in Context and considers its potential implications for other disciplines and the instruction of science majors.

  17. Growing your green chemistry mindset

    Science.gov (United States)

    Kosmas, Steven

    2017-08-01

    The purpose of this article is not to delineate the steps to move across the continuum to being a greener chemist, but to analyse the cognitive processes involved in fostering a green chemistry growth mindset (GCGM) [Dweck C. (2006) Mindset: The New Psychology of Success. New York, NY: Ballatine]. The focus is on changing the mindset, which inevitably will lead to a more mindful approach to chemistry practices before the laboratory begins. A green chemistry fixed mindset (GCFM) is closed to making improvements, since the attitude is that the techniques and processes in the laboratory are already employing a green chemistry mindset [Dweck C. (2006) Mindset: The New Psychology of Success. New York, NY: Ballatine]. The problem with the GCFM is that it precludes the possibility of making improvements. However, the GCGM employs a continuous, intentional focus on the attitude towards green chemistry, with the ultimate goal being a change in chemistry practices that is greener. The focus of this article will be on the GCGM.

  18. Effective Chemistry Communication in Informal Environments

    Science.gov (United States)

    National Academies Press, 2016

    2016-01-01

    Chemistry plays a critical role in daily life, impacting areas such as medicine and health, consumer products, energy production, the ecosystem, and many other areas. Communicating about chemistry in informal environments has the potential to raise public interest and understanding of chemistry around the world. However, the chemistry community…

  19. 42 CFR 493.839 - Condition: Chemistry.

    Science.gov (United States)

    2010-10-01

    ... 42 Public Health 5 2010-10-01 2010-10-01 false Condition: Chemistry. 493.839 Section 493.839... These Tests § 493.839 Condition: Chemistry. The specialty of chemistry includes for the purposes of proficiency testing the subspecialties of routine chemistry, endocrinology, and toxicology. ...

  20. Chemistry of fast electrons

    Science.gov (United States)

    Maximoff, Sergey N.; Head-Gordon, Martin P.

    2009-01-01

    A chemicurrent is a flux of fast (kinetic energy ≳ 0.5−1.3 eV) metal electrons caused by moderately exothermic (1−3 eV) chemical reactions over high work function (4−6 eV) metal surfaces. In this report, the relation between chemicurrent and surface chemistry is elucidated with a combination of top-down phenomenology and bottom-up atomic-scale modeling. Examination of catalytic CO oxidation, an example which exhibits a chemicurrent, reveals 3 constituents of this relation: The localization of some conduction electrons to the surface via a reduction reaction, 0.5 O2 + δe− → Oδ− (Red); the delocalization of some surface electrons into a conduction band in an oxidation reaction, Oδ− + CO → CO2δ− → CO2 + δe− (Ox); and relaxation without charge transfer (Rel). Juxtaposition of Red, Ox, and Rel produces a daunting variety of metal electronic excitations, but only those that originate from CO2 reactive desorption are long-range and fast enough to dominate the chemicurrent. The chemicurrent yield depends on the universality class of the desorption process and the distribution of the desorption thresholds. This analysis implies a power-law relation with exponent 2.66 between the chemicurrent and the heat of adsorption, which is consistent with experimental findings for a range of systems. This picture also applies to other oxidation-reduction reactions over high work function metal surfaces. PMID:19561296

  1. Lithium Bond Chemistry in Lithium-Sulfur Batteries.

    Science.gov (United States)

    Hou, Ting-Zheng; Xu, Wen-Tao; Chen, Xiang; Peng, Hong-Jie; Huang, Jia-Qi; Zhang, Qiang

    2017-07-03

    The lithium-sulfur (Li-S) battery is a promising high-energy-density storage system. The strong anchoring of intermediates is widely accepted to retard the shuttle of polysulfides in a working battery. However, the understanding of the intrinsic chemistry is still deficient. Inspired by the concept of hydrogen bond, herein we focus on the Li bond chemistry in Li-S batteries through sophisticated quantum chemical calculations, in combination with 7 Li nuclear magnetic resonance (NMR) spectroscopy. Identified as Li bond, the strong dipole-dipole interaction between Li polysulfides and Li-S cathode materials originates from the electron-rich donors (e.g., pyridinic nitrogen (pN)), and is enhanced by the inductive and conjugative effect of scaffold materials with π-electrons (e.g., graphene). The chemical shift of Li polysulfides in 7 Li NMR spectroscopy, being both theoretically predicted and experimentally verified, is suggested to serve as a quantitative descriptor of Li bond strength. These theoretical insights were further proved by actual electrochemical tests. This work highlights the importance of Li bond chemistry in Li-S cell and provides a deep comprehension, which is helpful to the cathode materials rational design and practical applications of Li-S batteries. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Publicising chemistry in a multicultural society through chemistry outreach

    Directory of Open Access Journals (Sweden)

    Joyce D. Sewry

    2011-11-01

    Full Text Available Given the emphasis in Higher Education on community engagement in South Africa and the importance of international collaboration, we discuss a joint approach to chemistry outreach in two countries on two continents with widely differing target school audiences. We describe the history of the partnership between the chemistry departments at Rhodes University and the University of Bristol and provide an outline of the chemistry content of their outreach initiatives, the modes of delivery, the advantages to both departments and their students for involvement in various levels of outreach, the challenges they still face and additional opportunities that such work facilitated. The lecture demonstration ‘A Pollutant’s Tale’ was presented to thousands of learners all over the world, including learners at resource-deprived schools in South Africa. Challenges to extend outreach activities in South Africa include long travelling distances, as well as a lack of facilities (such as school halls and electricity at schools. Outreach activities not only impacted on the target audience of young learners, they also impacted upon the postgraduate and other chemistry students taking part in these initiatives. This collaboration strengthened both institutions and their outreach work and may also lead to chemistry research collaborations between the academics involved.

  3. The Metal Drives the Chemistry: Dual Functions of Acireductone Dioxygenase.

    Science.gov (United States)

    Deshpande, Aditi R; Pochapsky, Thomas C; Ringe, Dagmar

    2017-08-09

    Acireductone dioxygenase (ARD) from the methionine salvage pathway (MSP) is a unique enzyme that exhibits dual chemistry determined solely by the identity of the divalent transition-metal ion (Fe(2+) or Ni(2+)) in the active site. The Fe(2+)-containing isozyme catalyzes the on-pathway reaction using substrates 1,2-dihydroxy-3-keto-5-methylthiopent-1-ene (acireductone) and dioxygen to generate formate and the ketoacid precursor of methionine, 2-keto-4-methylthiobutyrate, whereas the Ni(2+)-containing isozyme catalyzes an off-pathway shunt with the same substrates, generating methylthiopropionate, carbon monoxide, and formate. The dual chemistry of ARD was originally discovered in the bacterium Klebsiella oxytoca, but it has recently been shown that mammalian ARD enzymes (mouse and human) are also capable of catalyzing metal-dependent dual chemistry in vitro. This is particularly interesting, since carbon monoxide, one of the products of off-pathway reaction, has been identified as an antiapoptotic molecule in mammals. In addition, several biochemical and genetic studies have indicated an inhibitory role of human ARD in cancer. This comprehensive review describes the biochemical and structural characterization of the ARD family, the proposed experimental and theoretical approaches to establishing mechanisms for the dual chemistry, insights into the mechanism based on comparison with structurally and functionally similar enzymes, and the applications of this research to the field of artificial metalloenzymes and synthetic biology.

  4. Ethics in Science: The Unique Consequences of Chemistry

    Science.gov (United States)

    Kovac, Jeffrey

    2015-01-01

    This article discusses the ethical issues unique to the science and practice of chemistry. These issues arise from chemistry’s position in the middle between the theoretical and the practical, a science concerned with molecules that are of the right size to directly affect human life. Many of the issues are raised by the central activity of chemistry––synthesis. Chemists make thousands of new substances each year. Many are beneficial, but others are threats. Since the development of the chemical industry in the nineteenth century, chemistry has contributed to the deterioration of the environment but has also helped to reduce pollution. Finally, we discuss the role of codes of ethics and whether the current codes of conduct for chemists are adequate for the challenges of today’s world. PMID:26155729

  5. Ultrafast phenomena in molecular sciences femtosecond physics and chemistry

    CERN Document Server

    Bañares, Luis

    2014-01-01

    This book presents the latest developments in Femtosecond Chemistry and Physics for the study of ultrafast photo-induced molecular processes. Molecular systems, from the simplest H2 molecule to polymers or biological macromolecules, constitute central objects of interest for Physics, Chemistry and Biology, and despite the broad range of phenomena that they exhibit, they share some common behaviors. One of the most significant of those is that many of the processes involving chemical transformation (nuclear reorganization, bond breaking, bond making) take place in an extraordinarily short time, in or around the femtosecond temporal scale (1 fs = 10-15 s). A number of experimental approaches - very particularly the developments in the generation and manipulation of ultrashort laser pulses - coupled with theoretical progress, provide the ultrafast scientist with powerful tools to understand matter and its interaction with light, at this spatial and temporal scale. This book is an attempt to reunite some of the ...

  6. From chemistry to consciousness the legacy of Hans Primas

    CERN Document Server

    Müller-Herold, Ulrich

    2016-01-01

    This book reflects on the significant and highly original scientific contributions of Hans Primas. A professor of chemistry at ETH Zurich from 1962 to 1995, Primas continued his research activities until his death in 2014. Over these 50 years and more, he worked on the foundations of nuclear magnetic resonance spectroscopy, contributed to a number of significant issues in theoretical chemistry, helped to clarify central topics in quantum theory and the philosophy of physics, suggested innovative ways of addressing interlevel relations in the philosophy of science, and introduced cutting-edge approaches in the flourishing young field of scientific studies of consciousness. His work in these areas of research and its continuing impact is described by noted experts, colleagues, and collaborators of Primas. All authors contextualize their contributions to facilitate the mutual dialog between these fields.

  7. High-energy chemistry of formamide: A unified mechanism of nucleobase formation

    Czech Academy of Sciences Publication Activity Database

    Ferus, Martin; Nesvorný, D.; Šponer, Jiří; Kubelík, Petr; Michalčíková, Regina; Shestivska, Violetta; Šponer, Judit E.; Civiš, Svatopluk

    2015-01-01

    Roč. 112, č. 3 (2015), s. 657-662 ISSN 0027-8424 R&D Projects: GA MŠk LM2010014; GA ČR(CZ) GA14-12010S Institutional support: RVO:61388955 ; RVO:68081707 Keywords : origin of life * asteroid impact * biomolecules Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 9.423, year: 2015

  8. A Content Analysis of the Presentation of the Mole Concept in Chemistry Textbooks.

    Science.gov (United States)

    Staver, John R.; Lumpe, Andrew T.

    1993-01-01

    Examined the means used by textbook authors to introduce, define, and explain the mole concept in high school and introductory college chemistry textbooks (n=29). Among the conclusions are that the presentation and definitions of moles in the textbooks are most frequently abstract and theoretical in nature. (PR)

  9. Students' Perceptions of a Project-Based Organic Chemistry Laboratory Environment: A Phenomenographic Approach

    Science.gov (United States)

    Burrows, Nikita L.; Nowak, Montana K.; Mooring, Suazette R.

    2017-01-01

    Students can perceive the laboratory environment in a variety of ways that can affect what they take away from the laboratory course. This qualitative study characterizes undergraduate students' perspectives of a project-based Organic Chemistry laboratory using the theoretical framework of phenomenography. Eighteen participants were interviewed in…

  10. Students' Levels of Explanations, Models, and Misconceptions in Basic Quantum Chemistry: A Phenomenographic Study

    Science.gov (United States)

    Stefani, Christina; Tsaparlis, Georgios

    2009-01-01

    We investigated students' knowledge constructions of basic quantum chemistry concepts, namely atomic orbitals, the Schrodinger equation, molecular orbitals, hybridization, and chemical bonding. Ausubel's theory of meaningful learning provided the theoretical framework and phenomenography the method of analysis. The semi-structured interview with…

  11. Fief and Benefice Feudalism. Two Types of Academic Autonomy in US Chemistry

    Science.gov (United States)

    Wieczorek, Oliver; Beyer, Stephanie; Münch, Richard

    2017-01-01

    In this article, we apply Max Weber's ideal types of fief and benefice feudalism to elite and non-elite chemistry departments in the USA. We develop a theoretical analogy of academic feudalism in regard to three dimensions: power relations, engagement with companies, and the impact of structural changes on the autonomy of scholars. We use a mixed…

  12. Theoretical behaviorism meets embodied cognition : Two theoretical analyses of behavior

    NARCIS (Netherlands)

    Keijzer, F.A.

    2005-01-01

    This paper aims to do three things: First, to provide a review of John Staddon's book Adaptive dynamics: The theoretical analysis of behavior. Second, to compare Staddon's behaviorist view with current ideas on embodied cognition. Third, to use this comparison to explicate some outlines for a

  13. Theoretical mechanics for sixth forms

    CERN Document Server

    Plumpton, C

    1971-01-01

    Theoretical Mechanics for Sixth Forms, Second Edition is a 14-chapter book that begins by elucidating the nature of theoretical mechanics. The book then describes the statics of a particle in illustration of the techniques of handling vector quantities. Subsequent chapters focus on the principle of moments, parallel forces and centers of gravity; and the application of Newton's second law to the dynamics of a particle and the ideas of work and energy, impulse and momentum, and power. The concept of friction is also explained. This volume concludes with chapters concerning motion in a circle an

  14. Mechanics lectures on theoretical physics

    CERN Document Server

    Sommerfeld, Arnold Johannes Wilhelm

    1952-01-01

    Mechanics: Lectures on Theoretical Physics, Volume I covers a general course on theoretical physics. The book discusses the mechanics of a particle; the mechanics of systems; the principle of virtual work; and d'alembert's principle. The text also describes oscillation problems; the kinematics, statics, and dynamics of a rigid body; the theory of relative motion; and the integral variational principles of mechanics. Lagrange's equations for generalized coordinates and the theory of Hamilton are also considered. Physicists, mathematicians, and students taking Physics courses will find the book

  15. Pedagogical Contend Knowledge about green chemistry: for university professors of chemistry

    OpenAIRE

    Diana Lineth Parga Lozano

    2015-01-01

    The search area of interesting to researcher in Science education is the green curricula of teaching of teacher. Therefor, the next consideration take into account the university teacher of chemistry teacher in relation to knowledge that they have to teach the sustainable chemistry, environmental chemistry and the green chemistry, like levels of green chemistry when teach to chemistry teacher. The methodology included a documental study, in the national congress in Brazil about of...

  16. Proportional reasoning in the learning of chemistry: levels of complexity

    Science.gov (United States)

    Ramful, Ajay; Narod, Fawzia Bibi

    2014-03-01

    This interdisciplinary study sketches the ways in which proportional reasoning is involved in the solution of chemistry problems, more specifically, problems involving quantities in chemical reactions (commonly referred to as stoichiometry problems). By building on the expertise of both mathematics and chemistry education research, the present paper shows how the theoretical constructs in proportional reasoning in mathematics education offer rich explanatory accounts of the complexities involved in solving stoichiometry problems. Using Vergnaud's concept of measure spaces, the theoretical analysis shows that proportionality situations are relatively more intricate, involving various layers of complexity in chemistry as compared to those in the mathematics curriculum. Knowledge of proportionality and chemistry are simultaneously required to provide solutions to chemical reactions. Our analysis of a range of stoichiometry situations led us to propose a problem analysis framework involving five levels of difficulty. Further, the specificity of proportionality in stoichiometry is that it can only be established when quantities are interpreted in the unit "mole," a unit which does not have any physical embodiment in terms of a measure of quantity unlike mass and volume. Our analysis of student-teachers' solution to the stoichiometry problems, shows that they tend to incorrectly (probably intuitively) set proportional relationships when two quantities in a reaction are expressed in non-molar quantities such as mass. The data also bring to the fore the primarily formulaic approach that student-teachers use in setting inherent proportionality relationships. An important finding is the interpretation of a chemical equation as a mathematical equation, rather than a statement of proportionality.

  17. Making Decisions by Analytical Chemistry

    DEFF Research Database (Denmark)

    Andersen, Jens Enevold Thaulov

    . These discrepancies are very unfortunate because erroneous conclusions may arise from an otherwise meticulous and dedicated effort of research staff. This may eventually lead to unreliable conclusions thus jeopardizing investigations of environmental monitoring, climate changes, food safety, clinical chemistry......It has been long recognized that results of analytical chemistry are not flawless, owing to the fact that professional laboratories and research laboratories analysing the same type of samples by the same type of instruments are likely to obtain significantly different results. The European...... of accuracy published in research literature. The possible deviations are suspected to originate from long-term variations of detection systems of instrumental analysis, and the impact on these findings on future measurements of analytical chemistry is discussed....

  18. Radiation chemistry research using PULAF

    Energy Technology Data Exchange (ETDEWEB)

    Gaikwad, Parimal [National Centre for Free Radical Research, Department of Chemistry, University of Pune, Pune 411 007 (India); Priyadarsini, K.I. [Radiation and Photochemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India); Rao, B.S.M. [National Centre for Free Radical Research, Department of Chemistry, University of Pune, Pune 411 007 (India)], E-mail: bsmr@chem.unipune.ernet.in

    2008-10-15

    The details of the recently installed 7 MeV Pune University LINAC Facility (PULAF) coupled with the optical absorption technique for pulse radiolysis studies at the National Centre for Free Radical Research, Department of Chemistry, University of Pune, Pune, India are described. The facility has a selection of electron pulse widths in the range 10 ns-3 {mu}s with corresponding doses of about 5-144 Gy per pulse. The operation of the machine and the detection system are fully automated. Several researchers from various Indian universities and national laboratories use the PULAF and some of the projects that are currently undertaken by our group and others include the radiation chemistry of indole and chalcone derivatives, herbal antioxidants, structure-reactivity studies in cinnamates, redox chemistry of inorganic metal complexes, studies on oxidation of pyrimidine analogues and aromatic sulphur compounds. Some of them are briefly discussed here.

  19. Mass spectrometry. [in organic chemistry

    Science.gov (United States)

    Burlingame, A. L.; Shackleton, C. H. L.; Howe, I.; Chizhov, O. S.

    1978-01-01

    A review of mass spectrometry in organic chemistry is given, dealing with advances in instrumentation and computer techniques, selected topics in gas-phase ion chemistry, and applications in such fields as biomedicine, natural-product studies, and environmental pollution analysis. Innovative techniques and instrumentation are discussed, along with chromatographic-mass spectrometric on-line computer techniques, mass spectral interpretation and management techniques, and such topics in gas-phase ion chemistry as electron-impact ionization and decomposition, photoionization, field ionization and desorption, high-pressure mass spectrometry, ion cyclotron resonance, and isomerization reactions of organic ions. Applications of mass spectrometry are examined with respect to bio-oligomers and their constituents, biomedically important substances, microbiology, environmental organic analysis, and organic geochemistry.

  20. Atmospheric Chemistry and Air Pollution

    Directory of Open Access Journals (Sweden)

    Jeffrey S. Gaffney

    2003-01-01

    Full Text Available Atmospheric chemistry is an important discipline for understanding air pollution and its impacts. This mini-review gives a brief history of air pollution and presents an overview of some of the basic photochemistry involved in the production of ozone and other oxidants in the atmosphere. Urban air quality issues are reviewed with a specific focus on ozone and other oxidants, primary and secondary aerosols, alternative fuels, and the potential for chlorine releases to amplify oxidant chemistry in industrial areas. Regional air pollution issues such as acid rain, long-range transport of aerosols and visibility loss, and the connections of aerosols to ozone and peroxyacetyl nitrate chemistry are examined. Finally, the potential impacts of air pollutants on the global-scale radiative balances of gases and aerosols are discussed briefly.

  1. Organometallic frustrated Lewis pair chemistry.

    Science.gov (United States)

    Erker, Gerhard

    2011-08-07

    Frustrated Lewis pairs are playing an increasingly important role in organometallic chemistry. Examples are presented and discussed where organometallic systems themselves serve as the Lewis base or Lewis acid components in frustrated Lewis pair chemistry, mostly through their attached functional groups. Activation of dihydrogen takes place easily in many of these systems. This may lead to the generation of novel catalyst systems but also in many cases to the occurrence of specific reactions at the periphery of the organometallic frameworks. Increasingly, FLP reactions are used to carry out functional group conversions in organometallic systems under mild reaction conditions. The limits of typical FLP reactivity are explored with selected organometallic examples, a discussion that points toward new developments, such as the discovery of facile new 1,1-carboboration reactions. Learning more and more about the broad spectrum of frustrated Lewis pair chemistry helps us to find novel reactions and applications.

  2. Problems in structural inorganic chemistry

    CERN Document Server

    Li, Wai-Kee; Mak, Thomas Chung Wai; Mak, Kendrew Kin Wah

    2013-01-01

    This book consists of over 300 problems (and their solutions) in structural inorganic chemistry at the senior undergraduate and beginning graduate level. The topics covered comprise Atomic and Molecular Electronic States, Atomic Orbitals, Hybrid Orbitals, Molecular Symmetry, Molecular Geometry and Bonding, Crystal Field Theory, Molecular Orbital Theory, Vibrational Spectroscopy, and Crystal Structure. The central theme running through these topics is symmetry, molecular or crystalline. The problems collected in this volume originate in examination papers and take-home assignments that have been part of the teaching of the book's two senior authors' at The Chinese University of Hong Kong over the past four decades. The authors' courses include Chemical Bonding, Elementary Quantum Chemistry, Advanced Inorganic Chemistry, X-Ray Crystallography, etc. The problems have been tested by generations of students taking these courses.

  3. Sustainable Chemistry at Sungkyunkwan University.

    Science.gov (United States)

    Park, Nam-Gyu

    2015-07-20

    Special Issue: Sustainable Chemistry at Sungkyunkwan University. Sustainable chemistry is key to the development of efficient renewable energies, which will become more and more important in order to combat global warming. In this Editorial, guest editor Prof. Nam-Gyu Park describes the context of this Special Issue on top-quality research towards sustainability performed at Sungkyunkwan University (SKKU) in Korea. Scientists at SKKU work on, for example, photovoltaic solar cells to generate low-cost electricity, lithium batteries and capacitors to store electricity, piezoelectric nanogenerators, thermoelectric devices, hydrogen generation, and fuel cells. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Analytical Chemistry: A Literary Approach

    Science.gov (United States)

    Lucy, Charles A.

    2000-04-01

    The benefits of incorporating real-world examples of chemistry into lectures and lessons is reflected by the recent inclusion of the Teaching with Problems and Case Studies column in this Journal. However, these examples lie outside the experience of many students, and so much of the impact of "real-world" examples is lost. This paper provides an anthology of references to analytical chemistry techniques from history, popular fiction, and film. Such references are amusing to both instructor and student. Further, the fictional descriptions can serve as a focal point for discussions of a technique's true capabilities and limitations.

  5. Integrating Computational Chemistry into the Physical Chemistry Curriculum

    Science.gov (United States)

    Johnson, Lewis E.; Engel, Thomas

    2011-01-01

    Relatively few undergraduate physical chemistry programs integrate molecular modeling into their quantum mechanics curriculum owing to concerns about limited access to computational facilities, the cost of software, and concerns about increasing the course material. However, modeling exercises can be integrated into an undergraduate course at a…

  6. Integrating Particulate Representations into AP Chemistry and Introductory Chemistry Courses

    Science.gov (United States)

    Prilliman, Stephen G.

    2014-01-01

    The College Board's recently revised curriculum for advanced placement (AP) chemistry places a strong emphasis on conceptual understanding, including representations of particle phenomena. This change in emphasis is informed by years of research showing that students could perform algorithmic calculations but not explain those calculations…

  7. Asking Research Questions: Theoretical Presuppositions

    Science.gov (United States)

    Tenenberg, Josh

    2014-01-01

    Asking significant research questions is a crucial aspect of building a research foundation in computer science (CS) education. In this article, I argue that the questions that we ask are shaped by internalized theoretical presuppositions about how the social and behavioral worlds operate. And although such presuppositions are essential in making…

  8. Theoretical Linguistics And Multilingualism Research

    African Journals Online (AJOL)

    KATEVG

    and Garfunkel who released the legendary song with the singular bridge over forty years ago):. • It tries to construct a bridge between the concerns of theoretical linguistics and ...... Four types of morpheme: Evidence from aphasia, code switching, and second-language acquisition. Linguistics 38: 1053-1100. Newmeyer, F.J. ...

  9. Number theoretical foundations in cryptography

    Science.gov (United States)

    Atan, Kamel Ariffin Mohd

    2017-08-01

    In recent times the hazards in relationships among entities in different establishments worldwide have generated exciting developments in cryptography. Central to this is the theory of numbers. This area of mathematics provides very rich source of fundamental materials for constructing secret codes. Some number theoretical concepts that have been very actively used in designing crypto systems will be highlighted in this presentation. This paper will begin with introduction to basic number theoretical concepts which for many years have been thought to have no practical applications. This will include several theoretical assertions that were discovered much earlier in the historical development of number theory. This will be followed by discussion on the "hidden" properties of these assertions that were later exploited by designers of cryptosystems in their quest for developing secret codes. This paper also highlights some earlier and existing cryptosystems and the role played by number theoretical concepts in their constructions. The role played by cryptanalysts in detecting weaknesses in the systems developed by cryptographers concludes this presentation.

  10. Theoretical Aspects of Particle Production

    CERN Document Server

    Webber, B.R.

    1999-01-01

    These lectures describe some of the latest data on particle production in high-energy collisions and compare them with theoretical calculations and models based on QCD. The main topics covered are: fragmentation functions and factorization, small-x fragmentation, hadronization models, differences between quark and gluon fragmentation, current and target fragmentation in deep inelastic scattering, and heavy quark fragmentation.

  11. Data, Methods, and Theoretical Implications

    Science.gov (United States)

    Hannagan, Rebecca J.; Schneider, Monica C.; Greenlee, Jill S.

    2012-01-01

    Within the subfields of political psychology and the study of gender, the introduction of new data collection efforts, methodologies, and theoretical approaches are transforming our understandings of these two fields and the places at which they intersect. In this article we present an overview of the research that was presented at a National…

  12. Theoretical predictions for exotic hadrons

    Energy Technology Data Exchange (ETDEWEB)

    Barnes, T. [Oak Ridge National Lab., TN (United States). Computational and Theoretical Physics Group]|[Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy

    1996-12-31

    In this contribution the authors discuss current theoretical expectations for the properties of light meson exotica, which are meson resonances outside the q{anti q} quark model. Specifically they discuss expectations for gluonic hadrons (glueballs and hybrids) and multiquark systems (molecules). Experimental candidates for these states are summarized, and the relevance of a TCF to these studies is stressed.

  13. Theoretical Approaches to Political Communication.

    Science.gov (United States)

    Chesebro, James W.

    Political communication appears to be emerging as a theoretical and methodological academic area of research within both speech-communication and political science. Five complimentary approaches to political science (Machiavellian, iconic, ritualistic, confirmational, and dramatistic) may be viewed as a series of variations which emphasize the…

  14. THEORETICAL APPROACHES IN INTERNATIONAL RELATIONS ...

    African Journals Online (AJOL)

    plt

    constitutes a distinctive 'lens' on world affairs.9 The question can be raised as to how, and if, theoretical approaches in IR can contribute to an improved understanding of the role and functions of militaries. There are concrete or specific theories, such as Realism, but not even realist theories guarantee a clear and accurate.

  15. DESIGNERLY WAYS TO THEORETICAL INSIGHT

    DEFF Research Database (Denmark)

    Bang, Anne Louise; Gelting, Anne Katrine Gøtzsche; Friis, Silje Alberthe Kamille

    2014-01-01

    This paper set out to investigate how design students learn from visualising theory in design education. The exploration rests on the assumption that the application of tools and techniques from design practice supports design students with an entrance to the theoretical part of the field. The pa...... information and concepts in ways that are personally meaningful to them....

  16. Lightning Talks 2015: Theoretical Division

    Energy Technology Data Exchange (ETDEWEB)

    Shlachter, Jack S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-11-25

    This document is a compilation of slides from a number of student presentations given to LANL Theoretical Division members. The subjects cover the range of activities of the Division, including plasma physics, environmental issues, materials research, bacterial resistance to antibiotics, and computational methods.

  17. Teaching Theoretical Criminology to Undergraduates.

    Science.gov (United States)

    Williams, James L.; And Others

    1995-01-01

    Maintains that U.S. society's emphasis on individuality and pragmatism renders theoretical study of criminal deviance difficult for many students. Presents a structured approach to this problem that includes an emphasis on practical applications, comparative analysis, analytical skills, and the substantive content of theories. Describes teaching…

  18. Developing an online chemistry laboratory for non-chemistry majors

    Science.gov (United States)

    Poole, Jacqueline H.

    Distance education, also known as online learning, is student-centered/self-directed educational opportunities. This style of learning is expanding in scope and is increasingly being accepted throughout the academic curriculum as a result of its flexibility for the student as well as the cost-effectiveness for the institution. Nevertheless, the introduction of online science courses including chemistry and physics have lagged behind due to the challenge of re-creation of the hands-on laboratory learning experience. This dissertation looks at the effectiveness of the design of a series of chemistry laboratory experiments for possible online delivery that provide students with simulated hands-on experiences. One class of college Chemistry 101 students conducted chemistry experiments inside and outside of the physical laboratory using instructions on Blackboard and Late Nite Labs(TM). Learning outcomes measured by (a) pretests, (b) written laboratory reports, (c) posttest assessments, (d) student reactions as determined by a questionnaire, and (e) a focus group interview were utilized to compare both types of laboratory experiences. The research findings indicated learning outcomes achieved by students outside of the traditional physical laboratory were statistically greater than the equivalent face-to-face instruction in the traditional laboratory. Evidence from student reactions comparing both types of laboratory formats (online and traditional face-to-face) indicated student preference for the online laboratory format. The results are an initial contribution to the design of a complete sequence of experiments that can be performed independently by online students outside of the traditional face-to-face laboratory that will satisfy the laboratory requirement for the two-semester college Chemistry 101 laboratory course.

  19. Doehlert matrix: a chemometric tool for analytical chemistry-review.

    Science.gov (United States)

    Ferreira, Sérgio L C; Dos Santos, Walter N L; Quintella, Cristina M; Neto, Benício B; Bosque-Sendra, Juan M

    2004-07-08

    A review of the use of the Doehlert matrix as a chemometric tool for the optimization of methods in analytical chemistry and other sciences is presented. The theoretical principles of Doehlert designs are described, including the coded values for the use of this matrix involving two, three, four and five variables. The advantages of this matrix in comparison with other response surface designs, such as central composite and Box-Behnken, designs are discussed. Finally, 57 references concerning the application of Doehlert matrices in the optimization of procedures involving spectroanalytical, electroanalytical and chromatographic techniques are considered.

  20. Nitrogen Chemistry in Fluidized Bed Combustion of Coal

    DEFF Research Database (Denmark)

    Jensen, Anker Degn

    The present Ph.D thesis describes an experimental and theoretical investigation of the formation and destruction of nitrogen oxides (NOx and N2O) in fluidized bed combustion (FBC) of coal. A review of the current knowledge of nitrogen chemistry in FBC is presented. The review covers both laboratory......, was proposed and compared to experimental data. The agreement between model and experimental data was fair. Experiments were also conducted with simultaneous oxidation of HCN and sulphation of seven different types of limestone. The catalytic activity of the limestones decreases to a non-zero level...

  1. IV. Health physics and chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Garden, N.B.; Moyer, B.J.

    1948-05-24

    This report describes progress on the development of equipment and techniques to accomplish the goal of control and trapping of radioactive sustances. Emphasis is on simplicity reproducibiolity, and universal use. Also illustrated is the Health Chemistry Organization set-up of personnel.

  2. 2001 Chemistry N abel Prize

    Indian Academy of Sciences (India)

    Parkinson's disease (Box 8). Thus, the spectacular success of this L-DOPA synthesis has significantly contributed to the explosive growth of research aimed at the development and application of other catalytic asymmetric reactions in ensuing years. In 1980, the other 2001 Chemistry Nobel Laureate, Noyori discovered the ...

  3. Superheavy element chemistry at GARIS

    Directory of Open Access Journals (Sweden)

    Haba Hiromitsu

    2016-01-01

    Full Text Available A gas-jet transport system has been installed to the RIKEN GAs-filled Recoil Ion Separator, GARIS to start up SuperHeavy Element (SHE chemistry. This system is a promising approach for exploring new frontiers in SHE chemistry: background radioactivities from unwanted by-products are suppressed, a high gas-jet transport yield is achieved, and new chemical reactions can be investigated. Useful radioisotopes of 261Rfa,b, 262Db, and 265Sga,b for chemical studies were produced in the reactions of 248Cm(18O,5n261Rfa,b, 248Cm(19F,5n262Db, and 248Cm(22Ne,5n265Sga,b, respectively. They were successfully extracted to a chemistry laboratory by the gas-jet method. Production and decay properties of 261Rfa,b, 262Db, and 265Sga,b were investigated in detail with the rotating wheel apparatus for α- and spontaneous fission spectrometry. Present status and perspectives of the SHE chemistry at GARIS are also briefly presented.

  4. Botany, Chemistry, and Tropical Development.

    Science.gov (United States)

    Headrick, Daniel R.

    1996-01-01

    Examines the role played by botany and chemistry in the development, exploitation, and later deterioration of tropical economies. Although near equals in 19th-century international trade, the development of synthetics by European scientists in the early 20th century crippled the tropical economies. Research, innovation, and investment protected…

  5. and Second-Year Chemistry

    African Journals Online (AJOL)

    NICO

    E-mail: leonard.smith@uct.ac.za. Received 30 May 2013, revised 25 June 2013, accepted 28 June 2013. ABSTRACT. This paper uses multivariate analysis to estimate the impact of educational interventions in the first-year academic development chemistry courses on students' final course marks. The cohorts for seven ...

  6. Surface chemistry in three dimensions

    DEFF Research Database (Denmark)

    Bollinger, Mikkel; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet

    2000-01-01

    the usual single surface ('2D') process because indirect adsorbate-adsorbate interactions in the transition state are absent in the '3D' case. The prospects for STM-induced single molecule chemistry and for '3D' catalysts are discussed. (C) 2000 Elsevier Science B.V. All rights reserved....

  7. Organic chemistry in Titan's atmosphere

    Science.gov (United States)

    Scattergood, T.

    1982-01-01

    Laboratory photochemical simulations and other types of chemical simulations are discussed. The chemistry of methane, which is the major known constituent of Titan's atmosphere was examined with stress on what can be learned from photochemistry and particle irradiation. The composition of dust that comprises the haze layer was determined. Isotope fractionation in planetary atmospheres is also discussed.

  8. Ullmann's Encyclopedia of Industrial Chemistry.

    Science.gov (United States)

    Chadwick, Sharon S.

    1988-01-01

    This review compares "Ullmann's Encyclopedia of Industrial Chemistry" with the "Kirk-Othmer Encyclopedia of Chemical Technology," two prominent encyclopedias of chemical technology and industry. Cost, quantity of information, organization, illustrations, authorship, abbreviations, online availability, and content of articles are discussed. (MES)

  9. South African Journal of Chemistry

    African Journals Online (AJOL)

    The journal publishes short communications, full research papers and review articles in all branches of chemistry. Other websites associated with this journal: http://www.journals.co.za/sajchem/. Vol 70 (2017). DOWNLOAD FULL TEXT Open Access DOWNLOAD FULL TEXT Subscription or Fee Access. Table of Contents.

  10. Plasma chemistry and organic synthesis

    Science.gov (United States)

    Tezuka, M.

    1980-01-01

    The characteristic features of chemical reactions using low temperature plasmas are described and differentiated from those seen in other reaction systems. A number of examples of applications of plasma chemistry to synthetic reactions are mentioned. The production of amino acids by discharge reactions in hydrocarbon-ammonia-water systems is discussed, and its implications for the origins of life are mentioned.

  11. Teaching Techniques in Clinical Chemistry.

    Science.gov (United States)

    Wilson, Diane

    This master's thesis presents several instructional methods and techniques developed for each of eleven topics or subject areas in clinical chemistry: carbohydrate metabolism, lipid metabolism, diagnostic enzymology, endocrinology, toxicology, quality control, electrolytes, acid base balance, hepatic function, nonprotein nitrogenous compounds, and…

  12. Electron Driven Chemistry In Microreactors

    NARCIS (Netherlands)

    Agiral, A.

    2009-01-01

    This thesis describes the development of novel process windows by the combination of atmospheric pressure plasmas with microreaction technology. In the first chapter, recent literature on microreactor technology and non-equilibirum microplasma chemistry is discussed. The focus is on microplasmas in

  13. Chemistry Perfumes Your Daily Life

    Science.gov (United States)

    Fortineau, Anne-Dominique

    2004-01-01

    A synopsis on the history of perfumery is presented, along with the various processes accessible for obtaining natural perfume constituents, and creation of synthetic chemicals. The important contribution of organic chemists in the invention of perfumes, aspects of fragrance chemistry, and general information on the perfume industry are…

  14. Green chemistry for chemical synthesis

    Science.gov (United States)

    Li, Chao-Jun; Trost, Barry M.

    2008-01-01

    Green chemistry for chemical synthesis addresses our future challenges in working with chemical processes and products by inventing novel reactions that can maximize the desired products and minimize by-products, designing new synthetic schemes and apparati that can simplify operations in chemical productions, and seeking greener solvents that are inherently environmentally and ecologically benign. PMID:18768813

  15. Solid State and Materials Chemistry

    Indian Academy of Sciences (India)

    Unknown

    It gives us immense pleasure to present this Special Issue of the Proceedings of the Indian. Academy of Sciences (Chemical Sciences) to mark the Silver Jubilee of the Solid State and Structural Chemistry Unit (SSCU), Indian Institute of Science, Bangalore. This Unit was created by Professor C N R Rao, FRS, at the Institute ...

  16. Modern Trends in Inorganic Chemistry

    Indian Academy of Sciences (India)

    Unknown

    Chemical. Sciences) is based on 18 papers presented at the Ninth Symposium on Modern Trends in. Inorganic Chemistry (MTIC-IX) held during 12–14 December 2001 at the Indian. Association for the Cultivation of Science, Kolkata. We have also ...

  17. Atmospheric chemistry over southern Africa

    Science.gov (United States)

    Gatebe, Charles K.; Levy, Robert C.; Thompson, Anne M.

    2012-03-01

    Changing Chemistry in a Changing Climate: Human and Natural Impacts Over Southern Africa (C4-SAR); Midrand, South Africa, 31 May to 3 June 2011 During the southern African dry season, regional haze from mixed industrial pollution, biomass burning aerosol and gases from domestic and grassland fires, and biogenic sources from plants and soils is worsened by a semipermanent atmospheric gyre over the subcontinent. These factors were a driver of several major international field campaigns in the 1990s and early 2000s and attracted many scientists to the region. Some researchers were interested in understanding fundamental processes governing chemistry of the atmosphere and interaction with climate change. Others found favorable conditions for evaluating satellite- derived measurements of atmospheric properties and a changing land surface. With that background in mind a workshop on atmospheric chemistry was held in South Africa. Sponsored by the International Commission on Atmospheric Chemistry and Global Pollution (ICACGP; http://www.icacgp.org/), the workshop received generous support from Eskom, the South African power utility; and the Climatology Research Group of the University of the Witwatersrand, Johannesburg, South Africa.

  18. Supramolecular chemistry and crystal engineering

    Indian Academy of Sciences (India)

    Advances in supramolecular chemistry and crystal engineering reported from India within the last decade are highlighted in the categories of new intermolecular interactions, designed supramolecular architectures, network structures, multi-component host-guest systems, cocrystals, and polymorphs. Understanding ...

  19. Destruction Chemistry of Mustard Simulants

    Science.gov (United States)

    2008-07-04

    organosulfur compounds under both pyrolytic and oxidative conditions. We focus on the destruction of alkyl sulfides that are surrogates for chemical... organosulfur , oxidation, pyrolysis, chemical kinetic mechanism, thermochemistry, reaction, kinetics, flow reactor, GC/MS, FTIR, mustard agent simulant, CWA...destruction chemistry of organosulfur compounds under both pyrolytic and oxidative conditions. We focus on the destruction of alkyl sulfides that are

  20. Chemistry of high temperature superconductors

    CERN Document Server

    1991-01-01

    This review volume contains the most up-to-date articles on the chemical aspects of high temperature oxide superconductors. These articles are written by some of the leading scientists in the field and includes a comprehensive list of references. This is an essential volume for researchers working in the fields of ceramics, materials science and chemistry.

  1. The aqueous chemistry of oxides

    CERN Document Server

    Bunker, Bruce C

    2016-01-01

    The Aqueous Chemistry of Oxides is a comprehensive reference volume and special topics textbook that explores all of the major chemical reactions that take place between oxides and aqueous solutions. The book highlights the enormous impact that oxide-water reactions have in advanced technologies, materials science, geochemistry, and environmental science.

  2. Supramolecular chemistry and crystal engineering

    Indian Academy of Sciences (India)

    Advances in supramolecular chemistry and crystal engineering reported from India within the last decade are highlighted in the categories of new intermolecular interactions, designed supramolecular architectures, network structures, multi-component host–guest systems, cocrys- tals, and polymorphs. Understanding ...

  3. Educational benefits of green chemistry

    Science.gov (United States)

    Desmond, Serenity; Ray, Christian; Andino Martínez, José G.

    2017-08-01

    In this article, we present our current state of affairs in the "greening" of general chemistry laboratories, at the University of Illinois at Urbana-Champaign. We recognize the need to quantify our environmental mark and what we plan to do to continue to strive to make our work more sustainable and educational.

  4. Analytical Chemistry of Perfluoroalkylated Substances

    NARCIS (Netherlands)

    de Voogt, P.; Saez Ribas, M.

    2006-01-01

    Polyfluorinated alkylated substances have recently gainedscientific interest because they have been found to be present in appreciable concentrations in human serum, in surface waters, and in tissues of wildlife from remote areas. The developments in analytical chemistry of these mainly neutral or

  5. My 65 years in protein chemistry.

    Science.gov (United States)

    Scheraga, Harold A

    2015-05-01

    This is a tour of a physical chemist through 65 years of protein chemistry from the time when emphasis was placed on the determination of the size and shape of the protein molecule as a colloidal particle, with an early breakthrough by James Sumner, followed by Linus Pauling and Fred Sanger, that a protein was a real molecule, albeit a macromolecule. It deals with the recognition of the nature and importance of hydrogen bonds and hydrophobic interactions in determining the structure, properties, and biological function of proteins until the present acquisition of an understanding of the structure, thermodynamics, and folding pathways from a linear array of amino acids to a biological entity. Along the way, with a combination of experiment and theoretical interpretation, a mechanism was elucidated for the thrombin-induced conversion of fibrinogen to a fibrin blood clot and for the oxidative-folding pathways of ribonuclease A. Before the atomic structure of a protein molecule was determined by x-ray diffraction or nuclear magnetic resonance spectroscopy, experimental studies of the fundamental interactions underlying protein structure led to several distance constraints which motivated the theoretical approach to determine protein structure, and culminated in the Empirical Conformational Energy Program for Peptides (ECEPP), an all-atom force field, with which the structures of fibrous collagen-like proteins and the 46-residue globular staphylococcal protein A were determined. To undertake the study of larger globular proteins, a physics-based coarse-grained UNited-RESidue (UNRES) force field was developed, and applied to the protein-folding problem in terms of structure, thermodynamics, dynamics, and folding pathways. Initially, single-chain and, ultimately, multiple-chain proteins were examined, and the methodology was extended to protein-protein interactions and to nucleic acids and to protein-nucleic acid interactions. The ultimate results led to an understanding

  6. My 65 years in protein chemistry

    Science.gov (United States)

    Scheraga, Harold A.

    2015-01-01

    This is a tour of a physical chemist through 65 years of protein chemistry from the time when emphasis was placed on the determination of the size and shape of the protein molecule as a colloidal particle, with an early breakthrough by James Sumner, followed by Linus Pauling and Fred Sanger, that a protein was a real molecule, albeit a macromolecule. It deals with the recognition of the nature and importance of hydrogen bonds and hydrophobic interactions in determining the structure, properties, and biological function of proteins until the present acquisition of an understanding of the structure, thermodynamics, and folding pathways from a linear array of amino acids to a biological entity. Along the way, with a combination of experiment and theoretical interpretation, a mechanism was elucidated for the thrombin-induced conversion of fibrinogen to a fibrin blood clot and for the oxidative-folding pathways of ribonuclease A. Before the atomic structure of a protein molecule was determined by x-ray diffraction or nuclear magnetic resonance spectroscopy, experimental studies of the fundamental interactions underlying protein structure led to several distance constraints which motivated the theoretical approach to determine protein structure, and culminated in the Empirical Conformational Energy Program for Peptides (ECEPP), an all-atom force field, with which the structures of fibrous collagen-like proteins and the 46-residue globular staphylococcal protein A were determined. To undertake the study of larger globular proteins, a physics-based coarse-grained UNited-RESidue (UNRES) force field was developed, and applied to the protein-folding problem in terms of structure, thermodynamics, dynamics, and folding pathways. Initially, single-chain and, ultimately, multiple-chain proteins were examined, and the methodology was extended to protein–protein interactions and to nucleic acids and to protein–nucleic acid interactions. The ultimate results led to an

  7. Organometallic chemistry of chiral diphosphazane ligands ...

    Indian Academy of Sciences (India)

    Unknown

    Organometallic chemistry of chiral diphosphazane ligands: Synthesis and structural characterisation. KANNAN RAGHURAMAN, SWADHIN K MANDAL,. T S VENKATAKRISHNAN, SETHARAMPATTU S. KRISHNAMURTHY* and MUNIRATHINAM NETHAJI. Department of Inorganic and Physical Chemistry, Indian Institute of ...

  8. Undergraduate chemistry education: a workshop summary

    National Research Council Canada - National Science Library

    Sawyer, Keegan; Alper, Joe

    2014-01-01

    "Undergraduate Chemistry Education is the summary of a workshop convened in May 2013 by the Chemical Science Roundtable of the National Research Council to explore the current state of undergraduate chemistry education...

  9. Halogen Chemistry in the CMAQ Model

    Science.gov (United States)

    Halogens (iodine and bromine) emitted from oceans alter atmospheric chemistry and influence atmospheric ozone mixing ratio. We previously incorporated a representation of detailed halogen chemistry and emissions of organic and inorganic halogen species into the hemispheric Commun...

  10. Radiation chemistry and its application

    Energy Technology Data Exchange (ETDEWEB)

    Majima, Tetsuro [Osaka Univ., Osaka (Japan)

    2013-07-01

    Effects of radiation to human body have been seriously discussed nowadays. These are important issues for the realization of sustainable society. It should be emphasized that various reactive intermediates generated by radiation play important roles in each cases. Radiation chemical studies will provide various reaction-mechanistic aspects on these important issues. Our research group has continuously carried out reaction-mechanistic studies using radiation chemical methods. From these studies, we have obtained a variety of results on basic molecular systems, reactions, materials that are close to practical application, biological systems and so on. Reactive species are generated from the radiation reactions in solution, and can be used as one-electron oxidative and reductive reagent to give selectively radical cation and anion of solute molecules such as various organic and inorganic molecules. Therefore, the radiation chemistry has contributed significantly to chemistry in which one-electron oxidation and reduction play the important role. The kinetics of such redox processes and the following reduction play the important role. The kinetics of such redox processes and the following reactions can be studied in real time with the transition absorption measurement by the pulse radiolysis technique. Even though the target compounds cannot be oxidized and reduced in chemical or electrochemical oxidation and reduction, their one-electron redox can be performed by the electron beam radiation. Therefore, radiation chemistry is very useful technique for basic science. Moreover, application potentials of radiation chemistry are so high for various research subjects. Moreover, application potentials of radiation chemistry are so high for various research subjects.

  11. A course in theoretical physics

    CERN Document Server

    Shepherd, P J

    2013-01-01

    This book is a comprehensive account of five extended modules covering the key branches of twentieth-century theoretical physics, taught by the author over a period of three decades to students on bachelor and master university degree courses in both physics and theoretical physics. The modules cover nonrelativistic quantum mechanics, thermal and statistical physics, many-body theory, classical field theory (including special relativity and electromagnetism), and, finally, relativistic quantum mechanics and gauge theories of quark and lepton interactions, all presented in a single, self-contained volume. In a number of universities, much of the material covered (for example, on Einstein’s general theory of relativity, on the BCS theory of superconductivity, and on the Standard Model, including the theory underlying the prediction of the Higgs boson) is taught in postgraduate courses to beginning PhD students. A distinctive feature of the book is that full, step-by-step mathematical proofs of all essentia...

  12. Theoretical Provision of Tax Transformation

    Directory of Open Access Journals (Sweden)

    Feofanova Iryna V.

    2016-05-01

    Full Text Available The article is aimed at defining the questions, giving answers to which is necessary for scientific substantiation of the tax transformation in Ukraine. The article analyzes the structural-logical relationships of the theories, providing substantiation of tax systems and transformation of them. Various views on the level of both the tax burden and the distribution of the tax burden between big and small business have been systematized. The issues that require theoretical substantiation when choosing a model of tax system have been identified. It is determined that shares of both indirect and direct taxes and their rates can be substantiated by calculations on the basis of statistical data. The results of the presented research can be used to develop the algorithm for theoretical substantiation of tax transformation

  13. Theoretical Advanced Study Institute: 2014

    Energy Technology Data Exchange (ETDEWEB)

    DeGrand, Thomas [Univ. of Colorado, Boulder, CO (United States)

    2016-08-17

    The Theoretical Advanced Study Institute (TASI) was held at the University of Colorado, Boulder, during June 2-27, 2014. The topic was "Journeys through the Precision Frontier: Amplitudes for Colliders." The organizers were Professors Lance Dixon (SLAC) and Frank Petriello (Northwestern and Argonne). There were fifty-one students. Nineteen lecturers gave sixty seventy-five minute lectures. A Proceedings was published. This TASI was unique for its large emphasis on methods for calculating amplitudes. This was embedded in a program describing recent theoretical and phenomenological developments in particle physics. Topics included introductions to the Standard Model, to QCD (both in a collider context and on the lattice), effective field theories, Higgs physics, neutrino interactions, an introduction to experimental techniques, and cosmology.

  14. Quantum mechanics the theoretical minimum

    CERN Document Server

    Susskind, Leonard

    2014-01-01

    From the bestselling author of The Theoretical Minimum, an accessible introduction to the math and science of quantum mechanicsQuantum Mechanics is a (second) book for anyone who wants to learn how to think like a physicist. In this follow-up to the bestselling The Theoretical Minimum, physicist Leonard Susskind and data engineer Art Friedman offer a first course in the theory and associated mathematics of the strange world of quantum mechanics. Quantum Mechanics presents Susskind and Friedman’s crystal-clear explanations of the principles of quantum states, uncertainty and time dependence, entanglement, and particle and wave states, among other topics. An accessible but rigorous introduction to a famously difficult topic, Quantum Mechanics provides a tool kit for amateur scientists to learn physics at their own pace.

  15. Eleventh international symposium on radiopharmaceutical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-12-31

    This document contains abstracts of papers which were presented at the Eleventh International Symposium on Radiopharmaceutical Chemistry. Sessions included: radiopharmaceuticals for the dopaminergic system, strategies for the production and use of labelled reactive small molecules, radiopharmaceuticals for measuring metabolism, radiopharmaceuticals for the serotonin and sigma receptor systems, labelled probes for molecular biology applications, radiopharmaceuticals for receptor systems, radiopharmaceuticals utilizing coordination chemistry, radiolabelled antibodies, radiolabelling methods for small molecules, analytical techniques in radiopharmaceutical chemistry, and analytical techniques in radiopharmaceutical chemistry.

  16. Environmental Chemistry Update

    Science.gov (United States)

    1995-08-01

    111 pg, leading to a body fat concentration of about 40 ppt (12). Lithium Battery AdvancesRechargeable Power SourceRecent advances in lithium ion battery technology may allow these devices to become the rechargeable power source of choice in electric cars of the future. Due to their high voltage, they can store a large amount of energy per given mass or volume of battery. In the past, however, such batteries have been somewhat impractical because they had to be hermetically sealed and required nonaqueous electrolytes due to lithium's violent reaction with water. In the newly developed battery, the electrolyte is water that already contains a high concentration of Li+ ions; elemental lithium (present as LiMn2O4 in one electrode) is unreactive in this medium unless an external connection to the other electrode is made (13). Air-Pollution Control for Power PlantsA process called SNOX, which removes both NOx and SO2 from the flue gases produced by coal-fired power plants, has been developed and demonstrated. The nitrogen oxides are first reduced to N2. The resulting gas is then heated and catalytically oxidized to sulfur trioxide, which is then hydrated to sulfuric acid. More than 90% of the NOx and SO2 were removed from the flue gases in the demonstration held at an Ohio Edison plant (14). Literature Cited Williams, D. Nature 1994, 371, 556. Emsley, J. New Scientist 1994, (Oct 1), 14. McMichael, A. J. American Journal of Epidemiology 1994, 140, 489-499. Chemical and Engineering News 1994, (Oct 10), 5. Santee, M. L. Science 1995, 267, 849-852. Chemical and Engineering News 1994, (Nov 14). Solomon, S. Journal of Geophysical Research 1994, 99, 20491-20499. Wennberg, P. O. Science 1994, 266, 398-404. Viggiano, A. A. Science 1995, 267, 82-84. Summary in Chemistry and Engineering News 1995, (Jan 9), 23. Schottler, S. P.; Eisenreich, S. J. Environmental Science and Technology 1994, 28, 2228-2232. Lang, L. Environmental Health Perspectives 1993, 101, 578-583. Chemical and

  17. American Conference on Theoretical Chemistry Held in Gull Lake, Minnesota on July 25-31, 1987.

    Science.gov (United States)

    1988-01-01

    have proved successful for the study of molecular solids at ambient pressure, but all have limitations for their application at high pressures where...Spanish joint venture (Acgdo Integrada). L.A.M.Q. thanks ] the Ministerio de Educacion y Ciencia, Spain, for a FPI grant. a Permanent address

  18. Theoretical study on σ- and π-hole carboncarbon bonding interactions: implications in CFC chemistry.

    Science.gov (United States)

    Bauzá, Antonio; Frontera, Antonio

    2016-11-30

    In this manuscript the ability of CO2 and several CFCs to establish noncovalent carboncarbon interactions (termed as noncovalent carboncarbon bonding) with atmospheric gases CO, ethene and ethyne has been studied at the RI-MP2/def2-TZVPD level of theory. We have used several CFCs (CFCl3, CF3Cl, CF2Cl2 and CH3F) and the CO2 molecule as σ- and π-hole carbon bond donors (electron poor carbon atoms). As electron rich moieties we have used CO, ethene and ethyne (electron rich carbon atom bearing molecules). We have also used Bader's theory of "atoms in molecules" to further analyse and characterize the noncovalent interactions described herein. Finally, we have analyzed possible cooperativity effects between the noncovalent carboncarbon bonding and hydrogen bonding interactions in the case of ethyne.

  19. Cellulose and cellobiose. Adventures of a wandering organic chemist in theoretical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Baluyut, John [Iowa State Univ., Ames, IA (United States)

    2012-04-03

    The energies arising from the rotation of free hydroxyl groups in the central glucose residue of a cellulose crystalline assembly, calculated using RHF, DFT, and FMO2/MP2 methods, will be presented. In addition, interactions of this central glucose residue with some of the surrounding residues (selected on the basis of the interaction strengths) are analyzed. The mechanism of acid-catalyzed hydrolysis of cellobiose, which is the repeating unit of cellulose. Energies corresponding to the different steps of this mechanism calculated using RHF and DFT are compared with those previously reported using molecular dynamics calculations and with experimental data.

  20. Theoretical investigations of metallic surfaces for water chemistry; Theoretische Untersuchungen metallischer Oberflaechen fuer die Wasserstoffchemie

    Energy Technology Data Exchange (ETDEWEB)

    Schnur, Sebastian

    2010-11-19

    Properties of the metal-water interface have been addressed by periodic density functional theory calculations, in particular with respect to the electronic and geometric structures of water bilayers on several transition metal surfaces. The structure and the vibrational spectra of water bilayers at room temperatures have been studied performing ab initio molecular dynamics simulations. In order to model varying electrode potentials, an explicite counter electrode has been implemented in a periodic density functional theory code, and first preliminary results using this implementation will be presented. (orig.)

  1. Theoretical study of AlH/sup +/: spin splitting, core polarization, and interstellar chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Cooper, D.L.; Black, J.H.; Everard, M.A.L.; Richards, W.G.

    1983-02-01

    The spin splitting constant for the X /sup 2/..sigma../sup +/ state of AlH/sup +/ is calculated to be ..gamma../sub 0/ = 0.058 cm/sup -1/. The favorable comparison of this result with experiment indicates that the uncertainty in the previously calculated spin splitting in MgH is likely to be of the order of a few percent. Calculations are presented of the so-called core polarization contribution to the spin-orbit coupling constant in the A /sup 2/Pi/sub r/ state of AlH/sup +/. Results are also given for MgH and SiH. Astronomical applications of such calculations are discussed and the abundances of aluminum-bearing molecules in interstellar clouds are estimated.

  2. ABOUT COMMON AND THEORETICAL INFORMATICS

    Directory of Open Access Journals (Sweden)

    Andrey A. Mayorov

    2015-01-01

    Full Text Available In this article are considered the integrant importance of informatics and informational technologys includes the sciences and the humanities.There are a differences between scientifi c grounds of the various information orientations, which include physical informatics, bioinfomatics, technical and social informatics. Creation of a united theoretical base for these orientations is very problematical. The metodologically important issue of classifi cation different informatics is a part of the general informatics, the example of which are considered here. 

  3. The probabilistic innovation theoretical framework

    OpenAIRE

    Chris W. Callaghan

    2017-01-01

    Background: Despite technological advances that offer new opportunities for solving societal problems in real time, knowledge management theory development has largely not kept pace with these developments. This article seeks to offer useful insights into how more effective theory development in this area could be enabled. Aim: This article suggests different streams of literature for inclusion into a theoretical framework for an emerging stream of research, termed ‘probabilistic innovati...

  4. DanceChemistry: Helping Students Visualize Chemistry Concepts through Dance Videos

    Science.gov (United States)

    Tay, Gidget C.; Edwards, Kimberly D.

    2015-01-01

    A visual aid teaching tool, the DanceChemistry video series, has been developed to teach fundamental chemistry concepts through dance. These educational videos portray chemical interactions at the molecular level using dancers to represent chemical species. Students reported that the DanceChemistry videos helped them visualize chemistry ideas in a…

  5. Moving Chemistry Education into 3D: A Tetrahedral Metaphor for Understanding Chemistry

    Science.gov (United States)

    Mahaffy, Peter

    2006-01-01

    A new conceptual metaphor is proposed to enrich the description of chemistry education and support the many existing efforts to help students make connections with the chemistry found in textbooks. A widely used metaphor for chemistry education takes the shape of a planar triangle that highlights three thinking levels in learning chemistry such as…

  6. The Journal of Kitchen Chemistry: A Tool for Instructing the Preparation of a Chemistry Journal Article

    Science.gov (United States)

    Meyers, Jonathan K.; LeBaron, Tyler W.; Collins, David C.

    2014-01-01

    Writing assignments are typically incorporated into chemistry courses in an attempt to enhance the learning of chemistry or to teach technical writing to chemistry majors. This work addresses the development of chemistry-major writing skills by focusing on the rigorous guidelines and conventions associated with the preparation of a journal…

  7. ENVIRONMENTAL CHEMISTRY CAREERS IN GOVERNMENT AGENCIES

    Science.gov (United States)

    Careers in chemistry and chemistry related fields can be very rewarding and enriching. Being an environmental chemist for a government agency requires a broad background in the field of chemistry. A knowledge of the operation of several analytical and preparatory instruments is...

  8. Reaction-Map of Organic Chemistry

    Science.gov (United States)

    Murov, Steven

    2007-01-01

    The Reaction-Map of Organic Chemistry lists all the most commonly studied reactions in organic chemistry on one page. The discussed Reaction-Map will act as another learning aide for the students, making the study of organic chemistry much easier.

  9. Supplemental Instruction in Physical Chemistry I

    Science.gov (United States)

    Toby, Ellen; Scott, Timothy P.; Migl, David; Kolodzeji, Elizabeth

    2016-01-01

    Physical chemistry I at Texas A&M University is an upper division course requiring mathematical and analytical skills. As such, this course poses a major problem for many Chemistry, Engineering, Biochemistry and Genetics majors. Comparisons between participants and non-participants in Supplemental Instruction for physical chemistry were made…

  10. 42 CFR 493.931 - Routine chemistry.

    Science.gov (United States)

    2010-10-01

    ... 42 Public Health 5 2010-10-01 2010-10-01 false Routine chemistry. 493.931 Section 493.931 Public... Proficiency Testing Programs by Specialty and Subspecialty § 493.931 Routine chemistry. (a) Program content and frequency of challenge. To be approved for proficiency testing for routine chemistry, a program...

  11. 42 CFR 493.929 - Chemistry.

    Science.gov (United States)

    2010-10-01

    ... 42 Public Health 5 2010-10-01 2010-10-01 false Chemistry. 493.929 Section 493.929 Public Health... Proficiency Testing Programs by Specialty and Subspecialty § 493.929 Chemistry. The subspecialties under the specialty of chemistry for which a proficiency testing program may offer proficiency testing are routine...

  12. Journal of Applied Chemistry and Agricultural Research

    African Journals Online (AJOL)

    JACAR is a learned journal devoted to the publication of high quality articles in all areas of Agricultural Sciences and Applied Chemistry. Applied Chemistry manuscripts should be restricted to corrosion of materials, environmental chemistry and water quality (pollution studies), physico-chemical properties of naturally ...

  13. Recent Advances in Bio-inorganic Chemistry

    Indian Academy of Sciences (India)

    Unknown

    Recent Advances in Bio-inorganic Chemistry. FOREWORD. Bio-inorganic chemistry has developed rapidly in recent years. A number of laboratories in India have made significant contributions to this area. The motivation in bringing out this special issue on Bio-inorganic. Chemistry is to highlight the recent work emerging ...

  14. Diversity and Periodicity: An Inorganic Chemistry Module.

    Science.gov (United States)

    Huheey, James

    This book is one in a series of Interdisciplinary Approaches to Chemistry (IAC) designed to help students discover that chemistry is a lively science and actively used to pursue solutions to the important problems of today. It is expected for students to see how chemistry takes place continuously all around and to readily understand the daily…

  15. Undergraduate Chemistry Education: A Workshop Summary

    Science.gov (United States)

    Sawyer, Keegan; Alper, Joe

    2014-01-01

    "Undergraduate Chemistry Education" is the summary of a workshop convened in May 2013 by the Chemical Science Roundtable of the National Research Council to explore the current state of undergraduate chemistry education. Research and innovation in undergraduate chemistry education has been done for many years, and one goal of this…

  16. Modern Analytical Chemistry in the Contemporary World

    Science.gov (United States)

    Šíma, Jan

    2016-01-01

    Students not familiar with chemistry tend to misinterpret analytical chemistry as some kind of the sorcery where analytical chemists working as modern wizards handle magical black boxes able to provide fascinating results. However, this approach is evidently improper and misleading. Therefore, the position of modern analytical chemistry among…

  17. Computational Chemistry of Cyclopentane Low Temperature Oxidation

    KAUST Repository

    El Rachidi, Mariam

    2015-03-30

    Cycloalkanes are significant constituents of conventional fossil fuels, but little is known concerning their combustion chemistry and kinetics, particularly at low temperatures. This study investigates the pressure dependent kinetics of several reactions occurring during low-temperature cyclopentane combustion using theoretical chemical kinetics. The reaction pathways of the cyclopentyl + O2 adduct is traced to alkylhydroperoxide, cyclic ether, β-scission and HO2 elimination products. The calculations are carried out at the UCCSD(T)-F12b/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory. The barrierless entrance channel is treated using variable-reaction-coordinate transition state theory (VRC-TST) at the CASPT2(7e,6o) level of theory, including basis set, geometry relaxation and ZPE corrections. 1-D time-dependent multiwell master equation analysis is used to determine pressure-and temperature-dependent rate parameters of all investigated reactions. Tunneling corrections are included using Eckart barriers. Comparison with cyclohexane is used to elucidate the effect of ring size on the low temperature reactivity of naphthenes. The rate coefficients reported herein are suitable for use in cyclopentane and methylcyclopentane combustion models, even below ~900 K, where ignition is particularly sensitive to these pressure-dependent values.

  18. Cryptobiosis: a new theoretical perspective.

    Science.gov (United States)

    Neuman, Yair

    2006-10-01

    The tardigrade is a microscopic creature that under environmental stress conditions undergoes cryptobiosis [Feofilova, E.P., 2003. Deceleration of vital activity as a universal biochemical mechanism ensuring adaptation of microorganisms to stress factors: A review. Appl. Biochem. Microbiol. 39, 1-18; Nelson, D.R., 2002. Current status of the tardigrada: Evolution and ecology. Integrative Comp. Biol. 42, 652-659]-a temporary metabolic depression-which is considered to be a third state between life and death [Clegg, J.S., 2001. Cryptobiosis-a peculiar state of biological organization. Comp. Biochem. Physiol. Part B 128, 613-624]. In contrast with death, cryptobiosis is a reversible state, and as soon as environmental conditions change, the tardigrade "returns to life." Cryptobiosis in general, and among the tardigrade in particular, is a phenomenon poorly understood [Guppy, M., 2004. The biochemistry of metabolic depression: a history of perceptions. Comp. Biochem. Physiol. Part B 139, 435-442; Schill, R.O., et al., 2004. Stress gene (hsp70) sequences and quantitative expression in Milensium tardigradum (Tardigrade) during active and cryptobiotic stages. J. Exp. Biol. 207, 1607-1613; Watanabe, M., et al., 2002. Mechanisn allowing an insect to survive complete dehydration and extreme temperatures. J. Exp. Biol. 205, 2799-2802; Wright, J.C., 2001. Cryptobiosis 300 years on from van Leuwenhoek: what have we learned about tardigrades? Zool. Anz. 240, 563-582]. Moreover, the ability of the tardigrade to bootstrap itself and to return to life seems paradoxical like the legendary Baron von Munchausen who pulled himself out of the swamp by grabbing his own hair. Two theoretical obstacles prevent us from advancing our knowledge of cryptobiosis. First, we lack appropriate theoretical understanding of reversible processes of biological computation in living systems. Second, we lack appropriate theoretical understanding of bootstrapping in living systems. In this short opinion

  19. Recent advances in technetium halide chemistry.

    Science.gov (United States)

    Poineau, Frederic; Johnstone, Erik V; Czerwinski, Kenneth R; Sattelberger, Alfred P

    2014-02-18

    Transition metal binary halides are fundamental compounds, and the study of their structure, bonding, and other properties gives chemists a better understanding of physicochemical trends across the periodic table. One transition metal whose halide chemistry is underdeveloped is technetium, the lightest radioelement. For half a century, the halide chemistry of technetium has been defined by three compounds: TcF6, TcF5, and TcCl4. The absence of Tc binary bromides and iodides in the literature was surprising considering the existence of such compounds for all of the elements surrounding technetium. The common synthetic routes that scientists use to obtain binary halides of the neighboring elements, such as sealed tube reactions between elements and flowing gas reactions between a molecular complex and HX gas (X = Cl, Br, or I), had not been reported for technetium. In this Account, we discuss how we used these routes to revisit the halide chemistry of technetium. We report seven new phases: TcBr4, TcBr3, α/β-TcCl3, α/β-TcCl2, and TcI3. Technetium tetrachloride and tetrabromide are isostructural to PtX4 (X = Cl or Br) and consist of infinite chains of edge-sharing TcX6 octahedra. Trivalent technetium halides are isostructural to ruthenium and molybdenum (β-TcCl3, TcBr3, and TcI3) and to rhenium (α-TcCl3). Technetium tribromide and triiodide exhibit the TiI3 structure-type and consist of infinite chains of face-sharing TcX6 (X = Br or I) octahedra. Concerning the trichlorides, β-TcCl3 crystallizes with the AlCl3 structure-type and consists of infinite layers of edge-sharing TcCl6 octahedra, while α-TcCl3 consists of infinite layers of Tc3Cl9 units. Both phases of technetium dichloride exhibit new structure-types that consist of infinite chains of [Tc2Cl8] units. For the technetium binary halides, we studied the metal-metal interaction by theoretical methods and magnetic measurements. The change of the electronic configuration of the metal atom from d(3) (Tc

  20. Laboratory Activity Worksheet to Train High Order Thinking Skill of Student on Surface Chemistry Lecture

    Science.gov (United States)

    Yonata, B.; Nasrudin, H.

    2018-01-01

    A worksheet has to be a set with activity which is help students to arrange their own experiments. For this reason, this research is focused on how to train students’ higher order thinking skills in laboratory activity by developing laboratory activity worksheet on surface chemistry lecture. To ensure that the laboratory activity worksheet already contains aspects of the higher order thinking skill, it requires theoretical and empirical validation. From the data analysis results, it shows that the developed worksheet worth to use. The worksheet is worthy of theoretical and empirical feasibility. This conclusion is based on the findings: 1) Assessment from the validators about the theoretical feasibility aspects in the category is very feasible with an assessment range of 95.24% to 97.92%. 2) students’ higher thinking skill from N Gain values ranges from 0.50 (enough) to 1.00 (high) so it can be concluded that the laboratory activity worksheet on surface chemistry lecture is empirical in terms of worth. The empirical feasibility is supported by the responses of the students in very reasonable categories. It is expected that the laboratory activity worksheet on surface chemistry lecture can train students’ high order thinking skills for students who program surface chemistry lecture.

  1. Atmospheric Chemistry Over Southern Africa

    Science.gov (United States)

    Gatebe, Charles K.; Levy, Robert C.; Thompson, Anne M.

    2011-01-01

    During the southern African dry season, regional haze from mixed industrial pollution, biomass burning aerosol and gases from domestic and grassland fires, and biogenic sources from plants and soils is worsened by a semi-permanent atmosphere gyre over the subcontinent. These factors were a driver of several major international field campaigns in the 1990s and early 2000s, and attracted many scientists to the region. Some researchers were interested in understanding fundamental processes governing chemistry of the atmosphere and interaction with climate change. Others found favorable conditions for evaluating satellite-derived measurements of atmospheric properties and a changing land surface. With that background in mind a workshop on atmospheric chemistry was held in South Africa. Sponsored by the International Commission for Atmospheric Chemistry and Global Pollution (ICACGP; http://www.icacgp.org/), the workshop received generous support from the South African power utility, Eskom, and the Climatology Research Group of the University of the Witwatersrand, Johannesburg, South Africa. The purpose of the workshop was to review some earlier findings as well as more recent findings on southern African climate vulnerability, chemical changes due to urbanization, land-use modification, and how these factors interact. Originally proposed by John Burrows, president of ICACGP, the workshop was the first ICACGP regional workshop to study the interaction of air pollution with global chemical and climate change. Organized locally by the University of the Witwatersrand, the workshop attracted more than 60 delegates from South Africa, Mozambique, Botswana, Zimbabwe, France, Germany, Canada, and the United States. More than 30 presentations were given, exploring both retrospective and prospective aspects of the science. In several talks, attention was focused on southern African chemistry, atmospheric pollution monitoring, and climate processes as they were studied in the field

  2. Theoretical study of nucleophilic halogenalkylation of propylene ...

    Indian Academy of Sciences (India)

    Our calculations predict the same reaction path for following reactions: (1) (X = F, Cl) and (2) (X = F) in the two phases, but there is a little difference in the relative energy ... Department of Chemistry and Chemical Engineering, Jining University, Qufu 273155, Shandong, People's Republic of China; School of Chemistry and ...

  3. Chemistry of Stable Carbenes and «Green» Technologies

    Directory of Open Access Journals (Sweden)

    Korotkikh, N.I.

    2015-11-01

    Full Text Available Brief analysis of fundamental research in the chemistry of stable carbenes and applications in the field of «green» chemistry on their basis carried out at the L.M. Litvinenko Institute of Physical Organic & Coal Chemistry of NAS of Ukraine over the last decade is given. Carbene versions of ester Claisen condensation to form zwitterionic compounds, the Leuckart-Wallach reaction with the autoreduction of carbenoid azolium salts, Hofmann cleavage of aminocarbene insertion products, an induced tandem autotransformation of 1,2,4-triazol-5-ylidenes into 5-amidino-1,2,4-triazoles were found. New carbene reactions of ad dition, deesterification, oxidation and complexation were revealed. Effective methods of obtaining stable carbenes and carbenoids were suggested. New types of carbenes, namely benzimidazolylidenes, superstable conjugated biscarbenes and new types of carbenoids were synthesized. The existence of hypernucleophilic carbenes was theoretically predicted and experimentally confirmed. The prospects of the use of carbenes and their derivatives, in particular, carbene complexes of transition metals in catalysis of organic reactions and the search of biologically active compounds were shown.

  4. Quantum chemistry simulation on quantum computers: theories and experiments.

    Science.gov (United States)

    Lu, Dawei; Xu, Boruo; Xu, Nanyang; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

    2012-07-14

    It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

  5. Ab Initio Studies of Stratospheric Ozone Depletion Chemistry

    Science.gov (United States)

    Lee, Timothy J.; Head-Gordon, Martin; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    An overview of the current understanding of ozone depletion chemistry, particularly with regards the formation of the so-called Antarctic ozone hole, will be presented together with an outline as to how ab initio quantum chemistry can be used to further our understanding of stratospheric chemistry. The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of fluorine, chlorine, bromine and nitrogen oxide species will be demonstrated by presentation of some example studies. The ab initio results will be shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the theoretical results are shown to fill in the gaps and to resolve experimental controversies. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of halogen oxide species will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of experimental studies.

  6. The slow birth of green chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Amato, I.

    1993-03-12

    Mainstream chemistry is beginning to look at environmental chemistry as an important solution to environmental problems. This can include research into developing cleaner-burning liquid fuels, cleaning up oil spills, or developing better process methods which engender less pollution, as opposed to previous practices of detecting pollutants without preventing their release to begin with. This article discusses the progress of this chemistry discipline, describes some of the ongoing research, and describes the future for environmental chemistry. An impetus for future growth will be generational change, as young scientists in training are beginning to push faculities into creating programs for environmental chemistry.

  7. Solid state chemistry and its applications

    CERN Document Server

    West, Anthony R

    2013-01-01

    Solid State Chemistry and its Applications, 2nd Edition: Student Edition is an extensive update and sequel to the bestselling textbook Basic Solid State Chemistry, the classic text for undergraduate teaching in solid state chemistry worldwide. Solid state chemistry lies at the heart of many significant scientific advances from recent decades, including the discovery of high-temperature superconductors, new forms of carbon and countless other developments in the synthesis, characterisation and applications of inorganic materials. Looking forward, solid state chemistry will be crucial for the

  8. Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives

    NARCIS (Netherlands)

    Dr. Remko, M.; Swart, M.; Bickelhaupt, F.M.

    2006-01-01

    The methods of theoretical chemistry have been used to elucidate the molecular properties of the substituted imidazoline and oxazoline structures, a class of potent agonists and antagonists of imidazoline receptors. The geometries of various tautomers and isomers of 2-[2,6-dichlorophenylimino

  9. Cytosine Radical Cations: A Gas-Phase Study Combining IRMPD Spectroscopy, UVPD Spectroscopy, Ion-Molecule Reactions, and Theoretical Calculations

    Czech Academy of Sciences Publication Activity Database

    Lesslie, M.; Lawler, J. T.; Dang, A.; Korn, J. A.; Bím, Daniel; Steinmetz, V.; Maitre, P.; Tureček, F.; Ryzhov, V.

    2017-01-01

    Roč. 18, č. 10 (2017), s. 1293-1301 ISSN 1439-4235 Institutional support: RVO:61388963 Keywords : ion-molecule reactions * IRMPD spectroscopy * nucleobases * radical ions * UVPD spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.075, year: 2016

  10. Ideograms for Physics and Chemistry

    CERN Document Server

    García-Risueño, Pablo; Verges, Natalia

    2016-01-01

    Ideograms (symbols that represent a word or idea) have great communicative value. They refer to concepts in a simple manner, easing the understanding of related ideas. Moreover, ideograms can simplify the often cumbersome notation used in the fields of Physics and physical Chemistry. Nonetheless only a few specific ideograms for these fields have been defined to date. In this work we propose that the scientific community follows the example of Mathematics -as well as that of oriental languages- and bestows a more important role upon ideograms. To support this thesis we propose ideograms for essential concepts in Physics and Chemistry. They are designed to be intuitive, and their goal is to make equations easier to read and understand. Our symbols are included in a publicly available Latex package (svrsymbols).

  11. Ideograms for Physics and Chemistry

    Science.gov (United States)

    García Risueño, Pablo; Syropoulos, Apostolos; Vergés, Natàlia

    2016-12-01

    Ideograms (symbols that represent a word or idea) have great communicative value. They refer to concepts in a simple manner, easing the understanding of related ideas. Moreover, ideograms can simplify the often cumbersome notation used in the fields of Physics and physical Chemistry. Nonetheless only a few ideograms- like and - have been defined to date. In this work we propose that the scientific community follows the example of Mathematics—as well as that of oriental languages—and bestows a more important role upon ideograms. To support this thesis we propose ideograms for essential concepts in Physics and Chemistry. They are designed to be intuitive, and their goal is to make equations easier to read and understand. Our symbols are included in a publicly available [InlineEquation not available: see fulltext.]package ( svrsymbols).

  12. Green chemistry, biofuels, and biorefinery.

    Science.gov (United States)

    Clark, James H; Luque, Rafael; Matharu, Avtar S

    2012-01-01

    In the current climate of several interrelated impending global crises, namely, climate change, chemicals, energy, and oil, the impact of green chemistry with respect to chemicals and biofuels generated from within a holistic concept of a biorefinery is discussed. Green chemistry provides unique opportunities for innovation via product substitution, new feedstock generation, catalysis in aqueous media, utilization of microwaves, and scope for alternative or natural solvents. The potential of utilizing waste as a new resource and the development of integrated facilities producing multiple products from biomass is discussed under the guise of biorefineries. Biofuels are discussed in depth, as they not only provide fuel (energy) but are also a source of feedstock chemicals. In the future, the commercial success of biofuels commensurate with consumer demand will depend on the availability of new green (bio)chemical technologies capable of converting waste biomass to fuel in a context of a biorefinery.

  13. Combining supramolecular chemistry with biology.

    Science.gov (United States)

    Uhlenheuer, Dana A; Petkau, Katja; Brunsveld, Luc

    2010-08-01

    Supramolecular chemistry has primarily found its inspiration in biological molecules, such as proteins and lipids, and their interactions. Currently the supramolecular assembly of designed compounds can be controlled to great extent. This provides the opportunity to combine these synthetic supramolecular elements with biomolecules for the study of biological phenomena. This tutorial review focuses on the possibilities of the marriage of synthetic supramolecular architectures and biological systems. It highlights that synthetic supramolecular elements are for example ideal platforms for the recognition and modulation of proteins and cells. The unique features of synthetic supramolecular systems with control over size, shape, valency, and interaction strength allow the generation of structures fitting the demands to approach the biological problems at hand. Supramolecular chemistry has come full circle, studying the biology and its molecules which initially inspired its conception.

  14. [Research Advances in Postmortem Chemistry].

    Science.gov (United States)

    Han, Shun-qi; Qin, Zhi-qiang; Deng, Kai-fei; Zhang, Jian-hua; Liu, Ning-guo; Zou, Dong-hua; Li, Zheng-dong; Shao, Yu; Huang, Ping; Chen, Yi-jiu

    2015-08-01

    Postmortem chemistry is becoming more and more essential in routine forensic pathology and has made considerable progress over the past years. Biochemical analyses of vitreous humor, blood, urine and cerebrospinal fluid may provide important information in determining the cause of death or in elucidating forensic issues. Postmortem chemistry may be essential for the determination of cause of death when morphological methods (diabetes mellitus, alcoholic ketoacidosis and electrolytic disorders) cannot detect the pathophysiological changes involved in the death process. It can also provide many information in other forensic situations, including myocardial ischemia, sepsis, inflammation, infection, anaphylaxis and hormonal disturbances. The most recent relevant research advances on glucose metabolism, liver function, cardiac function, renal function, sepsis, inflammation, infection, anaphylaxis and hormonal aspect are hereby reviewed.

  15. INFANTILISM: THEORETICAL CONSTRUCT AND OPERATIONALIZATION

    Directory of Open Access Journals (Sweden)

    Yelena V. Sabelnikova

    2016-01-01

    Full Text Available The aim of the presented research is to define and operationalize theoretically the concept of infantilism and its construct. The content of theoretical construct «infantilism» is analyzed. Methods. The methods of theoretical research involve analysis and synthesis. The age and content criteria are analysed in the context of childhood and adulthood. The traits which can be interpreted as adult infantile traits are described. Results. The characteristics of adult infantilism in modern world taking into account the increasing of information flows and socio-economic changes are defined. The definition of the concept «infantilism» including its main features is given. Infantilism is defined as the personal organization including features and models of the previous age period not adequate for the real age stage with emphasis on immaturity of the emotional and volitional sphere. Scientific novelty. The main psychological characteristics of adulthood are described as the reflection, requirement to work and professional activity, existence of professional self-determination, possession of labor skills, need for selfrealization, maturity of the emotional and volitional sphere. As objective adulthood characteristics are considered the following: transition to economic and territorial independence of a parental family, and also development of new social roles, such as a worker, spouse, and parent. Two options of a possible operationalization of concept are allocated: objective (existence / absence in real human life of objective criteria of adulthood and subjective (the self-report on subjective feeling of existence / lack of psychological characteristics of adulthood. Practical significance consists in a construct operationalization of «infantilism» which at the moment has so many interpretations. That operationalization is necessary for the further analysis and carrying out various researches. 

  16. Wood products and green chemistry

    OpenAIRE

    Pizzi, Antonio

    2016-01-01

    International audience; Key message Green chemistry for and from wood has developed numerous industrial products, namely biosourced, green wood adhesives and preservatives, foams, composite matrices, laminates, hard and flexible plastics, flexible films, and abrasive grinding discs, and their number is still growing.IntroductionThis review addresses (1) the elimination of toxic aldehydes from the most common wood panel adhesive, the one based on urea, itself a natural product, (2) biosourced ...

  17. Patterns in clinical chemistry requests

    OpenAIRE

    Hemel, Jan B.; Hindriks, Frans R.; van der Voet, Hilko; Rijnveld, Leo R.

    1989-01-01

    For each patient sample that is presented to the clinical chemistry laboratory a combination of various tests can be requested. This combination or profile will depend on the condition of the patient, and hence also on the requesting hospital department. Several techniques were applied to detect and describe patterns in tests requested by the cardiology, hepatology and nephrology sections of the out-patient's Department for Internal Medicine. Comparison of the frequencies of ordering the test...

  18. Chemistry of the outer planets

    Science.gov (United States)

    Scattergood, Thomas W.

    1992-05-01

    Various aspects were studied of past or present chemistry in the atmospheres of the outer planets and their satellites using lab simulations. Three areas were studied: (1) organic chemistry induced by kinetically hot hydrogen atoms in the region of Jupiter's atmosphere containing the ammonia cirrus clouds; (2) the conversion of NH3 into N2 by plasmas associated with entry of meteors and other objects into the atmosphere of early Titan; and (3) the synthesis of simple hydrocarbons and HCN by lightning in mixtures containing N2, CH4, and NH3 representing the atmospheres of Titan and the outer planets. The results showed that: (1) hot H2 atoms formed from the photodissociation of NH3 in Jupiter's atmosphere could account for some of the atmospheric chemistry in the ammonia cirrus cloud region; (2) the thermalization of hot H2 atoms in atmospheres predominated by molecular H is not as rapid as predicted by elastic collision theory; (3) the net quantum loss of NH3 in the presence of a 200 fold excess of H2 is 0.02, much higher than was expected from the amount of H2 present; (4) the conversion of NH3 into N2 in plasmas associated with infalling meteors is very efficient and rapid, and could account for most of the N2 present on Titan; (5) the yields of C2H2 and HCN from lightning induced chemistry in mixtures of CH4 and N2 is consistent with quenched thermodynamic models of the discharge core; and (6) photolysis induced by the UV light emitted by the gases in the hot plasmas may account for some, if not most, of the excess production of C2H6 and the more complex hydrocarbons.

  19. Phenolics: From Chemistry to Biology

    OpenAIRE

    David M. Pereira; Patrícia Valentão; José A. Pereira; Paula B. Andrade

    2009-01-01

    In recent years, few classes of natural products have received as much attention as phenolics and polyphenols. This special issue of Molecules, “Phenolics and Polyphenolics”, is a remarkable confirmation of this trend. Several aspects related to phenolics chemistry, comprising the several classes, will be discussed. In addition, the increasing interest in phenolics’ biological activities is covered, and several works addressing this matter are referred.

  20. IN-PACKAGE CHEMISTRY ABSTRACTION

    Energy Technology Data Exchange (ETDEWEB)

    E. Thomas

    2005-07-14

    This report was developed in accordance with the requirements in ''Technical Work Plan for Postclosure Waste Form Modeling'' (BSC 2005 [DIRS 173246]). The purpose of the in-package chemistry model is to predict the bulk chemistry inside of a breached waste package and to provide simplified expressions of that chemistry as a function of time after breach to Total Systems Performance Assessment for the License Application (TSPA-LA). The scope of this report is to describe the development and validation of the in-package chemistry model. The in-package model is a combination of two models, a batch reactor model, which uses the EQ3/6 geochemistry-modeling tool, and a surface complexation model, which is applied to the results of the batch reactor model. The batch reactor model considers chemical interactions of water with the waste package materials, and the waste form for commercial spent nuclear fuel (CSNF) waste packages and codisposed (CDSP) waste packages containing high-level waste glass (HLWG) and DOE spent fuel. The surface complexation model includes the impact of fluid-surface interactions (i.e., surface complexation) on the resulting fluid composition. The model examines two types of water influx: (1) the condensation of water vapor diffusing into the waste package, and (2) seepage water entering the waste package as a liquid from the drift. (1) Vapor-Influx Case: The condensation of vapor onto the waste package internals is simulated as pure H{sub 2}O and enters at a rate determined by the water vapor pressure for representative temperature and relative humidity conditions. (2) Liquid-Influx Case: The water entering a waste package from the drift is simulated as typical groundwater and enters at a rate determined by the amount of seepage available to flow through openings in a breached waste package.

  1. Recent advances in cholesterol chemistry.

    Science.gov (United States)

    Morzycki, Jacek W

    2014-05-01

    This review article presents advances in cholesterol chemistry since 2000. Various transformations (chemical, enzymatic, electrochemical, etc.) of cholesterol are presented. A special emphasis is given to cholesterol oxidation reactions, but also substitution of the 3β-hydroxyl group, addition to the C5-C6 double bond, C-H functionalization, and C-C bond forming reactions are discussed. Copyright © 2014 Elsevier Inc. All rights reserved.

  2. POLYSULFANE AND CHEMISTRY OF POLISELANOS

    OpenAIRE

    Ceroni G., Mario; Facultad de Química e Ingeniería Química, Departamento de Química Inorgánica,Universidad Nacional Mayor de San Marcos,Lima,Perú.

    2014-01-01

    This article is a literature review of the chemistry and poliselanos polysulfane. It describes the importance of these compounds, the method of production and reactivity. Este artículo es una revisión bibliográfica de la química de los polisulfanos y poliselanos. Se describe la importancia de estos compuestos, el modo de obtención y la reactividad.

  3. Using quantum chemistry muscle to flex massive systems: How to respond to something perturbing

    Energy Technology Data Exchange (ETDEWEB)

    Bertoni, Colleen [Iowa State Univ., Ames, IA (United States)

    2016-12-17

    Computational chemistry uses the theoretical advances of quantum mechanics and the algorithmic and hardware advances of computer science to give insight into chemical problems. It is currently possible to do highly accurate quantum chemistry calculations, but the most accurate methods are very computationally expensive. Thus it is only feasible to do highly accurate calculations on small molecules, since typically more computationally efficient methods are also less accurate. The overall goal of my dissertation work has been to try to decrease the computational expense of calculations without decreasing the accuracy. In particular, my dissertation work focuses on fragmentation methods, intermolecular interactions methods, analytic gradients, and taking advantage of new hardware.

  4. High Energy Radical Chemistry Formation of HCN- rich Atmospheres on early Earth

    Czech Academy of Sciences Publication Activity Database

    Ferus, Martin; Kubelík, Petr; Knížek, Antonín; Pastorek, Adam; Sutherland, J.D.; Civiš, Svatopluk

    2017-01-01

    Roč. 7, č. 1 (2017), č. článku 6275. ISSN 2045-2322 R&D Projects: GA ČR GA17-05076S; GA MŠk(CZ) LM2015083; GA MŠk LG15013 Grant - others:Akademie věd - GA AV ČR(CZ) R200401521 Institutional support: RVO:61388955 Keywords : high-power laser * transform emission-spectroscopy * induced dielectric-breakdown * prebiotic organic-synthesis * nucleobase formation Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 4.259, year: 2016

  5. Theoretical studies of combustion dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Bowman, J.M. [Emory Univ., Atlanta, GA (United States)

    1993-12-01

    The basic objectives of this research program are to develop and apply theoretical techniques to fundamental dynamical processes of importance in gas-phase combustion. There are two major areas currently supported by this grant. One is reactive scattering of diatom-diatom systems, and the other is the dynamics of complex formation and decay based on L{sup 2} methods. In all of these studies, the authors focus on systems that are of interest experimentally, and for which potential energy surfaces based, at least in part, on ab initio calculations are available.

  6. Interconnection policy: a theoretical survey

    Directory of Open Access Journals (Sweden)

    César Mattos

    2003-01-01

    Full Text Available This article surveys the theoretical foundations of interconnection policy. The requirement of an interconnection policy should not be taken for granted in all circumstances, even considering the issue of network externalities. On the other hand, when it is required, an encompassing interconnection policy is usually justified. We provide an overview of the theory on interconnection pricing that results in several different prescriptions depending on which problem the regulator aims to address. We also present a survey on the literature on two-way interconnection.

  7. Theoretical Framework for Robustness Evaluation

    DEFF Research Database (Denmark)

    Sørensen, John Dalsgaard

    2011-01-01

    the importance of robustness for structural design is widely recognized the code requirements are not specified in detail, which makes the practical use difficult. This paper describes a theoretical and risk based framework to form the basis for quantification of robustness and for pre-normative guidelines....... This includes different measures to quantify the level of robustness taking into account the reliability of the structural system and the consequences of failure. The robustness measures are: 1) risk-based, 2) reliability-based and 3) deterministic....

  8. Machine learning a theoretical approach

    CERN Document Server

    Natarajan, Balas K

    2014-01-01

    This is the first comprehensive introduction to computational learning theory. The author's uniform presentation of fundamental results and their applications offers AI researchers a theoretical perspective on the problems they study. The book presents tools for the analysis of probabilistic models of learning, tools that crisply classify what is and is not efficiently learnable. After a general introduction to Valiant's PAC paradigm and the important notion of the Vapnik-Chervonenkis dimension, the author explores specific topics such as finite automata and neural networks. The presentation

  9. Religion and Ethnicity: Theoretical Connections

    Directory of Open Access Journals (Sweden)

    Rebecca Y. Kim

    2011-07-01

    Full Text Available The religion literature in Sociology remains largely disconnected from the ethnicity and immigration literature despite enduring connections between religion and ethnicity. This review helps to close this gap. It shows how the dominant theories in each discipline follow a similar trajectory and examines how exploring the theoretical connections between religion and ethnicity can advance our understanding of each social phenomenon. In particular, it can illuminate why America remains so religious as well as why America’s religious congregations continue to be so divided along ethnic and racial lines.

  10. THEORETICAL CONCEPTIONS OF GEOGRAPHY TEACHERS

    Directory of Open Access Journals (Sweden)

    Eloy Montes Galbán

    2007-11-01

    Full Text Available The main goal of this research was to determine the current theoretical concepts handled by third stage basic education geography teachers. A non experimental descriptive study was made. Data was collected through a semi structured questionnaire. The population was conformed by the teachers who work at the National schools placed in the parishes Raul Leoni and Cacique Mara of Maracaibo city, Zulia State. There is not clarity in regard to the correct handling of the different geographic currents, and the slight notion teachers have leans towards a traditional, descriptive, retrospective memory based conception.

  11. Materials Chemistry of Nanoultrasonic Biomedicine.

    Science.gov (United States)

    Tang, Hailin; Zheng, Yuanyi; Chen, Yu

    2017-03-01

    As a special cross-disciplinary research frontier, nanoultrasonic biomedicine refers to the design and synthesis of nanomaterials to solve some critical issues of ultrasound (US)-based biomedicine. The concept of nanoultrasonic biomedicine can also overcome the drawbacks of traditional microbubbles and promote the generation of novel US-based contrast agents or synergistic agents for US theranostics. Here, we discuss the recent developments of material chemistry in advancing the nanoultrasonic biomedicine for diverse US-based bio-applications. We initially introduce the design principles of novel nanoplatforms for serving the nanoultrasonic biomedicine, from the viewpoint of synthetic material chemistry. Based on these principles and diverse US-based bio-application backgrounds, the representative proof-of-concept paradigms on this topic are clarified in detail, including nanodroplet vaporization for intelligent/responsive US imaging, multifunctional nano-contrast agents for US-based multi-modality imaging, activatable synergistic agents for US-based therapy, US-triggered on-demand drug releasing, US-enhanced gene transfection, US-based synergistic therapy on combating the cancer and potential toxicity issue of screening various nanosystems suitable for nanoultrasonic biomedicine. It is highly expected that this novel nanoultrasonic biomedicine and corresponding high performance in US imaging and therapy can significantly promote the generation of new sub-discipline of US-based biomedicine by rationally integrating material chemistry and theranostic nanomedicine with clinical US-based biomedicine. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Green chemistry; La chimie verte

    Energy Technology Data Exchange (ETDEWEB)

    Colonna, P. [Institut National de la Recherche Agronomique, Dept. Caracterisation et Elaboration des Produits, 78 - Versailles (France)

    2006-07-01

    The depletion of world fossil fuel reserves and the involvement of greenhouse gases in the global warming has led to change the industrial and energy policies of most developed countries. The goal is now to reserve petroleum to the uses where it cannot be substituted, to implement renewable raw materials obtained from plants cultivation, and to consider the biodegradability of molecules and of manufactured objects by integrating the lifetime concept in their expected cycle of use. The green chemistry includes the design, development and elaboration of chemical products and processes with the aim of reducing or eliminating the use and generation of harmful compounds for the health and the environment, by adapting the present day operation modes of the chemical industry to the larger framework of the sustainable development. In addition to biofuels, this book reviews the applications of green chemistry in the different industrial processes in concern. Part 1 presents the diversity of the molecules coming from renewable carbon, in particular lignocellulose and the biotechnological processes. Part 2 is devoted to materials and treats of the overall available technological solutions. Part 3 focusses on functional molecules and chemical intermediates, in particular in sugar- and fats-chemistry. Part 4 treats of biofuels under the aspects of their production and use in today's technologies. The last part deals with the global approaches at the environmental and agricultural levels. (J.S.)

  13. Theoretical perspectives on strange physics

    Energy Technology Data Exchange (ETDEWEB)

    Ellis, J.

    1983-04-01

    Kaons are heavy enough to have an interesting range of decay modes available to them, and light enough to be produced in sufficient numbers to explore rare modes with satisfying statistics. Kaons and their decays have provided at least two major breakthroughs in our knowledge of fundamental physics. They have revealed to us CP violation, and their lack of flavor-changing neutral interactions warned us to expect charm. In addition, K/sup 0/-anti K/sup 0/ mixing has provided us with one of our most elegant and sensitive laboratories for testing quantum mechanics. There is every reason to expect that future generations of kaon experiments with intense sources would add further to our knowledge of fundamental physics. This talk attempts to set future kaon experiments in a general theoretical context, and indicate how they may bear upon fundamental theoretical issues. A survey of different experiments which would be done with an Intense Medium Energy Source of Strangeness, including rare K decays, probes of the nature of CP isolation, ..mu.. decays, hyperon decays and neutrino physics is given. (WHK)

  14. A theoretical study on seasonality.

    Science.gov (United States)

    Schmal, Christoph; Myung, Jihwan; Herzel, Hanspeter; Bordyugov, Grigory

    2015-01-01

    In addition to being endogenous, a circadian system must be able to communicate with the outside world and align its rhythmicity to the environment. As a result of such alignment, external Zeitgebers can entrain the circadian system. Entrainment expresses itself in coinciding periods of the circadian oscillator and the Zeitgeber and a stationary phase difference between them. The range of period mismatches between the circadian system and the Zeitgeber that Zeitgeber can overcome to entrain the oscillator is called an entrainment range. The width of the entrainment range usually increases with increasing Zeitgeber strength, resulting in a wedge-like Arnold tongue. This classical view of entrainment does not account for the effects of photoperiod on entrainment. Zeitgebers with extremely small or large photoperiods are intuitively closer to constant environments than equinoctial Zeitgebers and hence are expected to produce a narrower entrainment range. In this paper, we present theoretical results on entrainment under different photoperiods. We find that in the photoperiod-detuning parameter plane, the entrainment zone is shaped in the form of a skewed onion. The bottom and upper points of the onion are given by the free-running periods in DD and LL, respectively. The widest entrainment range is found near photoperiods of 50%. Within the onion, we calculated the entrainment phase that varies over a range of 12 h. The results of our theoretical study explain the experimentally observed behavior of the entrainment phase in dependence on the photoperiod.

  15. Evolution of dynamic combinatorial chemistry.

    Science.gov (United States)

    Cougnon, Fabien B L; Sanders, Jeremy K M

    2012-12-18

    Since its inception in the mid-1990s, dynamic combinatorial chemistry (DCC), the chemistry of complex systems under thermodynamic control, has proved valuable in identifying unexpected molecules with remarkable binding properties and in providing effective synthetic routes to complex species. Essentially, in this approach, one designs the experiment rather than the molecule. DCC has also provided us with insights into how some chemical systems respond to external stimuli. Using examples from the work of our laboratory and others, this Account shows how the concept of DCC, inspired by the evolution of living systems, has found an increasing range of applications in diverse areas and has evolved conceptually and experimentally. A dynamic combinatorial library (DCL) is a thermodynamically controlled mixture of interconverting species that can respond to various stimuli. The Cambridge version of dynamic combinatorial chemistry was initially inspired by the mammalian immune system and was conceived as a way to create and identify new unpredictable receptors. For example, an added template can select and stabilize a strongly binding member of the library which is then amplified at the expense of the unsuccessful library members, minimizing the free energy of the system. But researchers have exploited DCC in a variety of other ways: over the past two decades, this technique has contributed to the evolution of chemistry and to applications in the diverse fields of catalysis, fragrance release, and responsive materials. Among these applications, researchers have built intricate and well-defined architectures such as catenanes or hydrogen-bonded nanotubes, using the ability of complex chemical systems to reach a high level of organization. In addition, DCC has proved a powerful tool for the study of complex molecular networks and systems. The use of DCC is improving our understanding of chemical and biological systems. The study of folding or self-replicating macrocycles in

  16. One hundred years of helicene chemistry. Part 1: non-stereoselective syntheses of carbohelicenes.

    Science.gov (United States)

    Gingras, Marc

    2013-02-07

    Carbohelicenes belong to a class of fascinating, chiral, and helicoidal molecules, which have a rich history in chemistry since the very beginning of the 20th century. A renewed interest in polyaromatic chemistry and new synthetic challenges toward the search for innovative physical, biological, chemical and opto-electronic properties have brought high motivation in this field of studies. Theoretical insights gained from polyaromatic, chiral, conjugated and distorted π-systems are also responsible for this development. Several synthetic avenues were originally reported for making lower helicenes, but for many years, photochemical synthesis has remained a major method for producing small amount of helicenes. High-dilution conditions is still a limiting factor in their synthesis. The fulgurous impact of organometallic chemistry, novel synthetic methods, and recent catalytic systems has promoted the development of helicene chemistry, toward a library of tailor-made and highly functionalized helicene molecules. Helicene chemistry is being considered as an expanding and modern field, leading to several applications in supramolecular chemistry, in nanosciences, in chemical-biology, in polymers and materials science. This first part of a series of three reviews on carbohelicenes will be devoted to a comprehensive report on non-stereoselective reactions and methods for producing helicenes, along with their functionalization.

  17. MIANN models in medicinal, physical and organic chemistry.

    Science.gov (United States)

    González-Díaz, Humberto; Arrasate, Sonia; Sotomayor, Nuria; Lete, Esther; Munteanu, Cristian R; Pazos, Alejandro; Besada-Porto, Lina; Ruso, Juan M

    2013-01-01

    Reducing costs in terms of time, animal sacrifice, and material resources with computational methods has become a promising goal in Medicinal, Biological, Physical and Organic Chemistry. There are many computational techniques that can be used in this sense. In any case, almost all these methods focus on few fundamental aspects including: type (1) methods to quantify the molecular structure, type (2) methods to link the structure with the biological activity, and others. In particular, MARCH-INSIDE (MI), acronym for Markov Chain Invariants for Networks Simulation and Design, is a well-known method for QSAR analysis useful in step (1). In addition, the bio-inspired Artificial-Intelligence (AI) algorithms called Artificial Neural Networks (ANNs) are among the most powerful type (2) methods. We can combine MI with ANNs in order to seek QSAR models, a strategy which is called herein MIANN (MI & ANN models). One of the first applications of the MIANN strategy was in the development of new QSAR models for drug discovery. MIANN strategy has been expanded to the QSAR study of proteins, protein-drug interactions, and protein-protein interaction networks. In this paper, we review for the first time many interesting aspects of the MIANN strategy including theoretical basis, implementation in web servers, and examples of applications in Medicinal and Biological chemistry. We also report new applications of the MIANN strategy in Medicinal chemistry and the first examples in Physical and Organic Chemistry, as well. In so doing, we developed new MIANN models for several self-assembly physicochemical properties of surfactants and large reaction networks in organic synthesis. In some of the new examples we also present experimental results which were not published up to date.

  18. Challenges in modelling the reaction chemistry of interstellar dust.

    Science.gov (United States)

    Bromley, S T; Goumans, T P M; Herbst, E; Jones, A P; Slater, B

    2014-09-21

    Studies aiming to understand the physicochemical properties of interstellar dust and the chemical reactions that occur on and in it have traditionally been the preserve of astronomical observation and experimental attempts to mimic astronomically relevant conditions in the laboratory. Increasingly, computational modelling in its various guises is establishing a complementary third pillar of support to this endeavour by providing detailed insights into the complexities of interstellar dust chemistry. Inherently, the basis of computational modelling is to be found in the details (e.g. atomic structure/composition, reaction barriers) that are difficult to probe accurately from observation and experiment. This bottom-up atom-based theoretical approach, often itself based on deeper quantum mechanical principles, although extremely powerful, also has limitations when systems become too large or complex. In this Perspective, after first providing a general background to the current state of observational-based knowledge, we introduce a number of computational modelling methods with reference to recent state-of-the-art studies, in order to highlight the capabilities of such approaches in this field. Specifically, we first outline the use of computational chemistry methods for dust nucleation, structure, and individual reactions on bare and icy dust surfaces. Later, we review kinetic modelling of networks of reactions relevant to dust chemistry and how to take into account quantum tunnelling effects in the low temperature reactions in the interstellar medium. Finally, we point to the future challenges that need to be overcome for computational modelling to provide even more detailed and encompassing perspectives on the nature and reaction chemistry of interstellar dust.

  19. In-Package Chemistry Abstraction

    Energy Technology Data Exchange (ETDEWEB)

    E. Thomas

    2004-11-09

    This report was developed in accordance with the requirements in ''Technical Work Plan for: Regulatory Integration Modeling and Analysis of the Waste Form and Waste Package'' (BSC 2004 [DIRS 171583]). The purpose of the in-package chemistry model is to predict the bulk chemistry inside of a breached waste package and to provide simplified expressions of that chemistry as function of time after breach to Total Systems Performance Assessment for the License Application (TSPA-LA). The scope of this report is to describe the development and validation of the in-package chemistry model. The in-package model is a combination of two models, a batch reactor model that uses the EQ3/6 geochemistry-modeling tool, and a surface complexation model that is applied to the results of the batch reactor model. The batch reactor model considers chemical interactions of water with the waste package materials and the waste form for commercial spent nuclear fuel (CSNF) waste packages and codisposed waste packages that contain both high-level waste glass (HLWG) and DOE spent fuel. The surface complexation model includes the impact of fluid-surface interactions (i.e., surface complexation) on the resulting fluid composition. The model examines two types of water influx: (1) the condensation of water vapor that diffuses into the waste package, and (2) seepage water that enters the waste package from the drift as a liquid. (1) Vapor Influx Case: The condensation of vapor onto the waste package internals is simulated as pure H2O and enters at a rate determined by the water vapor pressure for representative temperature and relative humidity conditions. (2) Water Influx Case: The water entering a waste package from the drift is simulated as typical groundwater and enters at a rate determined by the amount of seepage available to flow through openings in a breached waste package. TSPA-LA uses the vapor influx case for the nominal scenario for simulations where the waste

  20. Exploration of fluorine chemistry at the multidisciplinary interface of chemistry and biology.

    Science.gov (United States)

    Ojima, Iwao

    2013-07-05

    Over the last three decades, my engagement in "fluorine chemistry" has evolved substantially because of the multidisciplinary nature of the research programs. I began my research career as a synthetic chemist in organometallic chemistry and homogeneous catalysis directed toward organic synthesis. Then, I was brought into a very unique world of "fluorine chemistry" in the end of 1970s. I started exploring the interface of fluorine chemistry and transition metal homogeneous catalysis first, which was followed by amino acids, peptides, and peptidomimetics for medicinal chemistry. Since then, I have been exploring the interfaces of fluorine chemistry and multidisciplinary fields of research involving medicinal chemistry, chemical biology, cancer biology, and molecular imaging. This perspective intends to cover my fruitful endeavor in the exploration of fluorine chemistry at the multidisciplinary interface of chemistry and biology in a chronological order to show the evolution of my research interest and strategy.