On the configuration of five-membered rings: a spin-spin coupling constant approach.
Napolitano, José G; Gavín, José A; García, Celina; Norte, Manuel; Fernández, José J; Daranas, Antonio Hernández
2011-05-27
Five-membered rings are clearly among the most common structural motifs found in chemistry and biology. Nevertheless, the configuration of conformationally mobile five-membered rings is often difficult to assign from nuclear magnetic resonance (NMR) data. A simple, reliable, and efficient approach for the stereochemical analysis of five-membered rings based on the measurement of NMR coupling constants is presented. Density functional theory calculations using representative conformations of the full conformational space available to rings with different substitution patterns were used to identify differences between the accessible coupling constant values for cis and trans relative orientations of the substituents. The calculations were assessed experimentally using NMR data obtained from a number of models. This approach can be easily used to analyze different five-membered rings, such as oxolanes, cyclopentanes, furanosides and pyrrolidines, and their relative configuration can be determined without the need for making further conformational considerations.
Three pion nucleon coupling constants
Arriola, E Ruiz; Perez, R Navarro
2016-01-01
There exist four pion nucleon coupling constants, $f_{\\pi^0, pp}$, $-f_{\\pi^0, nn}$, $f_{\\pi^+, pn} /\\sqrt{2}$ and $ f_{\\pi^-, np} /\\sqrt{2}$ which coincide when up and down quark masses are identical and the electron charge is zero. While there is no reason why the pion-nucleon-nucleon coupling constants should be identical in the real world, one expects that the small differences might be pinned down from a sufficiently large number of independent and mutually consistent data. Our discussion provides a rationale for our recent determination $$f_p^2 = 0.0759(4) \\, , \\quad f_{0}^2 = 0.079(1) \\,, \\quad f_{c}^2 = 0.0763(6) \\, , $$ based on a partial wave analysis of the $3\\sigma$ self-consistent nucleon-nucleon Granada-2013 database comprising 6713 published data in the period 1950-2013.
Giner, Emmanuel; Tenti, Lorenzo; Angeli, Celestino; Ferré, Nicolas
2017-02-14
The present paper reports an original computational strategy for the computation of the isotropic hyperfine coupling constants (hcc). The algorithm proposed here is based on an approach recently introduced by some of the authors, namely, the first-order breathing orbital self-consistent field (FOBO-SCF). The approach is an almost parameter-free wave function method capable to accurately treat the spin delocalization together with the spin polarization effects while staying in a restricted formalism and avoiding spin contamination. The efficiency of the method is tested on a series of small radicals, among which four nitroxide radicals and the comparison with high-level ab initio methods show very encouraging results. On the basis of these results, the method is then applied to compute the hcc of a challenging system, namely, the DEPMPO-OOH radical in various conformations. The reference values obtained on such a large system allows us to validate a cheap computational method based on density functional theory (DFT). Another interesting feature of the model applied here is that it allows for the rationalization of the results according to a relatively simple scheme based on a two-step mechanism. More precisely, the results are analyzed in terms of two separated contributions: first the spin delocalization and then the spin polarization.
Coupling constant in dispersive model
Indian Academy of Sciences (India)
R Saleh-Moghaddam; M E Zomorrodian
2013-11-01
The average of the moments for event shapes in + - → hadrons within the context of next-to-leading order (NLO) perturbative QCD prediction in dispersive model is studied. Moments used in this article are $\\langle 1 - T \\rangle, \\langle ρ \\rangle, \\langle B_{T} \\rangle$ and $\\langle B_{W} \\rangle$. We extract , the coupling constant in perturbative theory and α0 in the non-perturbative theory using the dispersive model. By fitting the experimental data, the values of $(M_{Z^{°}})$ = 0.1171 ± 0.00229 and 0 ($_{I} = 2{\\text{GeV}}$) = 0.5068 ± 0.0440 are found. Our results are consistent with the above model. Our results are also consistent with those obtained from other experiments at different energies. All these features are explained in this paper.
The Determination of the Strong Coupling Constant
Dissertori, Günther
2016-10-01
The strong coupling constant is one of the fundamental parameters of the Standard Theory of particle physics. In this review I will briefly summarise the theoretical framework, within which the strong coupling constant is defined and how it is connected to measurable observables. Then I will give an historical overview of its experimental determinations and discuss the current status and world average value. Among the many different techniques used to determine this coupling constant in the context of quantum chromodynamics, I will focus in particular on a number of measurements carried out at the Large Electron-Positron Collider (LEP) and the Large Hadron Collider (LHC) at CERN.
RNA structure and scalar coupling constants
Energy Technology Data Exchange (ETDEWEB)
Tinoco, I. Jr.; Cai, Z.; Hines, J.V.; Landry, S.M.; SantaLucia, J. Jr.; Shen, L.X.; Varani, G. [Univ. of California, Berkeley, CA (United States)
1994-12-01
Signs and magnitudes of scalar coupling constants-spin-spin splittings-comprise a very large amount of data that can be used to establish the conformations of RNA molecules. Proton-proton and proton-phosphorus splittings have been used the most, but the availability of {sup 13}C-and {sup 15}N-labeled molecules allow many more coupling constants to be used for determining conformation. We will systematically consider the torsion angles that characterize a nucleotide unit and the coupling constants that depend on the values of these torsion angles. Karplus-type equations have been established relating many three-bond coupling constants to torsion angles. However, one- and two-bond coupling constants can also depend on conformation. Serianni and coworkers measured carbon-proton coupling constants in ribonucleosides and have calculated their values as a function of conformation. The signs of two-bond coupling can be very useful because it is easier to measure a sign than an accurate magnitude.
Reta, Daniel; Moreira, Ibério de P R; Illas, Francesc
2016-07-12
In the most general case of three electrons in three symmetry unrelated centers with Ŝ1 = Ŝ2 = Ŝ3 = 1/2 localized magnetic moments, the low energy spectrum consists of one quartet (Q) and two doublet (D1, D2) pure spin states. The energy splitting between these spin states can be described with the well-known Heisenberg-Dirac-Van Vleck (HDVV) model spin Hamiltonian, and their corresponding energy expressions are expressed in terms of the three different two-body magnetic coupling constants J12, J23, and J13. However, the values of all three magnetic coupling constants cannot be extracted using the calculated energy of the three spin-adapted states since only two linearly independent energy differences between pure spin states exist. This problem has been recently investigated by Reta et al. (J. Chem. Theory Comput. 2015, 11, 3650), resulting in an alternative proposal to the original Noodleman's broken symmetry mapping approach. In the present work, this proposal is validated by means of ab initio effective Hamiltonian theory, which allows a direct extraction of all three J values from the one-to-one correspondence between the matrix elements of both effective and HDVV Hamiltonian. The effective Hamiltonian matrix representation has been constructed from configuration interaction wave functions for the three spin states obtained for two model systems showing a different degree of delocalization of the unpaired electrons. These encompass a trinuclear Cu(II) complex and a π-conjugated purely organic triradical.
Symmetry breakdown and coupling constants of leptons
Directory of Open Access Journals (Sweden)
Gil C. Marques
2007-06-01
Full Text Available Based on a new approach to symmetries of the fundamental interactions we deal, in this paper, with the electroweak interactions of leptons. We show that the coupling constants, arising in the way leptons are coupled to intermediate bosons, can be understood as parameters associated to the breakdown of SU(2 and parity symmetries. The breakdown of both symmetries is characterized by a new parameter (the asymetry parameter of the electroweak interactions. This parameter gives a measure of the strength of breakdown of symmetries. We analyse the behaviour of the theory for three values of this parameter. The most relevant value is the one for which only the electromagnetic interactions do not break parity (the maximally allowed left-right asymetric theory. Maximamally allowed parity asymmetry is a requirement that is met for a value of Weinberg's theta-angle that is quite close to the experimental value of this parameter.Com base em uma formulação nova para simetrias das interações fundamentais nós lidamos, neste trabalho, com interações eletrofracas de leptons. Mostramos que as constantes do acoplamento, associadas aos acoplamentos de bósons intermediários, podem ser entendidas como parâmetros associados à quebra de simetrias SU(2 e paridade. A quebra de ambas as simetrias é caracterizada por um parâmetro novo (o parâmetro de assimetria das interações eletrofracas. Este parâmetro dá uma medida da intensidade com que a simetria é quebrada. Analisamos o comportamento da teoria para três valores deste parâmetro. O valor mais relevante é aquele para o qual apenas as interações eletromagnéticas não quebram a paridade (a teoria assimétrica esquerda-direita permitida da maneira máxima. A assimetria máxima permitida é uma exigência que leva a um ângulo de Weinberg cujo valor é próximo daquele observado experimentalmente.
Standard-model coupling constants from compositeness
Besprosvany, J
2003-01-01
A coupling-constant definition is given based on the compositeness property of some particle states with respect to the elementary states of other particles. It is applied in the context of the vector-spin-1/2-particle interaction vertices of a field theory, and the standard model. The definition reproduces Weinberg's angle in a grand-unified theory. One obtains coupling values close to the experimental ones for appropriate configurations of the standard-model vector particles, at the unification scale within grand-unified models, and at the electroweak breaking scale.
String coupling constant seems to be 1
Yoon, Youngsub
2016-01-01
We present a reasoning that the string coupling constant should be 1 from the assumption that the area spectrum derived from loop quantum gravity must be equal to the area spectrum calculated from "stringy differential geometry." To this end, we will use the loop quantum gravity area spectrum constructions proposed by Brian Kong and us, and stringy differential geometry based on double field theory recently proposed by Imtak Jeon, Kanghoon Lee and Jeong-Hyuck Park.
Nonminimal coupling and the cosmological constant problem
Glavan, Dražen
2015-01-01
We consider a universe with a positive effective cosmological constant and a nonminimally coupled scalar field. When the coupling constant is negative, the scalar field exhibits linear growth at asymptotically late times, resulting in a decaying effective cosmological constant. The Hubble rate in the Jordan frame reaches a self-similar solution, $H=1/(\\epsilon t)$, where the principal slow roll parameter $\\epsilon$ depends on $\\xi$, reaching maximally $\\epsilon=2$ (radiation era scaling) in the limit when $\\xi\\rightarrow -\\infty$. Similar results are found in the Einstein frame (E), with $H_E=1/(\\epsilon_E t)$, but now $\\epsilon_E \\rightarrow 4/3$ as $\\xi\\rightarrow -\\infty$. Therefore in the presence of a nonminimally coupled scalar de Sitter is not any more an attractor, but instead (when $\\xi4/3$ at a rate $\\Gamma\\gg H$, the scaling changes to that of matter, $\\epsilon\\rightarrow \\epsilon_m$, and the energy density in the effective cosmological becomes a fixed fraction of the matter energy density, $M_{\\rm...
Do Wormholes Fix the Coupling Constants?
Goradia, Shantilal
2004-05-01
If Newtonian gravitation is modified to use surface-to-surface separation between particles, it can have the strength of nuclear force between nucleons. This may be justified by possible existence of quantum wormholes in particles. All gravitational interactions would be between coupled wormholes, emitting 1/r graviton flux from their exit mouths as a function of the particle size, allowing the point-like treatment above. When the wormhole exit mouths are 1 Planck length apart, the resultant force is the known strong force coupling constant with an order of magnitude of 40 compared to the normal gravitational strength for nucleons. In addition to being mathematically simple, the above finding is consistent with observations of other coupling constants, Feynman's speculation of "transfusion" of two particles into spin 2 gravitons (published in 1962), Hawking radiation, big-bang theory abundance of quantum wormholes, wormhole theory fine-tuned by Kip S. Thorne and Matt Visser, and recent microscopic gravity measurements. It potentially leads to the holographic principle being promoted by Dr. G. t' Hooft, by naturally pointing out that the mass of the particles is proportional to their diameter squared.
Liu, H.; Banville, D. L.; Basus, V. J.; James, T. L.
A method (termed CARNIVAL) for accurately determining distances from proton homonuclear rotating-frame Overhauser effect spectroscopy (ROESY) is described. The method entails an iterative calculation of the relaxation matrix using methodology introduced with the MARDIGRAS algorithm for analysis of two-dimensional nuclear Overhauser effect spectra (B. A. Borgias and T. L. James, J. Magn. Reson.87, 475, 1990). The situation is complicated in the case of ROESY as spectral peak intensities are influenced by resonance offset and contributions from homonuclear Hartmann-Hahn (HOHAHA) transfer if the nuclear spins are related by scalar coupling. The effects of spin-locking field strength on distance determinations and the ensuing distance errors incurred when HOHAHA corrections are made with limited knowledge of scalar ( J) coupling information have been evaluated using simulated ROESY intensities with a model peptide structure. It has been demonstrated that accurate distances can be obtained with little or no explicit knowledge of the homonuclear coupling constants over a moderate range of spin-locking field strengths. The CARNIVAL algorithm has been utilized to determine distances in a decapeptide using experimental ROESY data without measured coupling constants.
Influence of coupling constants on nuclear symmetry energy
Institute of Scientific and Technical Information of China (English)
LIU Bei-Bei; OUYANG Fei; CHEN Wei
2013-01-01
By studying the energy of neutron star matter,we discuss the nuclear symmetry energy at different baryon densities and different coupling constants in the relativistic mean field approximation.The results show that the symmetry energy increases with baryon density at various coupling constants and incompressibilities.Furthermore,the symmetry energy at saturation density increases with increasing incompressibility at fixed d,and decreases at fixed c.Specifically,when coupling constants gv and gs are fixed,respectively,the symmetry energy has a little change with increasing incompressibility.It is demonstrated that the NN coupling constants have greater influences on the symmetry energy than the self-coupling constants.
Temporal variation of coupling constants and nucleosynthesis
Oberhummer, Heinz; Fairbairn, M; Schlattl, H; Sharma, M M
2003-01-01
We investigate the triple-alpha process and the Oklo phenomenon to obtain constraints on possible cosmological time variations of fundamental constants. Specifically we study cosmological temporal constraints for the fine structure constant and nucleon and meson masses.
Temporal variation of coupling constants and nucleosynthesis
Oberhummer, H.; Csótó, A.; Fairbairn, M.; Schlattl, H.; Sharma, M. M.
2003-05-01
We investigate the triple-alpha process and the Oklo phenomenon to obtain constraints on possible cosmological time variations of fundamental constants. Specifically we study cosmological temporal constraints for the fine structure constant and nucleon and meson masses.
Bonhomme, Christian; Gervais, Christel; Coelho, Cristina; Pourpoint, Frédérique; Azaïs, Thierry; Bonhomme-Coury, Laure; Babonneau, Florence; Jacob, Guy; Ferrari, Maude; Canet, Daniel; Yates, Jonathan R; Pickard, Chris J; Joyce, Siân A; Mauri, Francesco; Massiot, Dominique
2010-12-01
In 2001, Pickard and Mauri implemented the gauge including projected augmented wave (GIPAW) protocol for first-principles calculations of NMR parameters using periodic boundary conditions (chemical shift anisotropy and electric field gradient tensors). In this paper, three potentially interesting perspectives in connection with PAW/GIPAW in solid-state NMR and pure nuclear quadrupole resonance (NQR) are presented: (i) the calculation of J coupling tensors in inorganic solids; (ii) the calculation of the antisymmetric part of chemical shift tensors and (iii) the prediction of (14)N and (35)Cl pure NQR resonances including dynamics. We believe that these topics should open new insights in the combination of GIPAW, NMR/NQR crystallography, temperature effects and dynamics. Points (i), (ii) and (iii) will be illustrated by selected examples: (i) chemical shift tensors and heteronuclear (2)J(P-O-Si) coupling constants in the case of silicophosphates and calcium phosphates [Si(5)O(PO(4))(6), SiP(2)O(7) polymorphs and α-Ca(PO(3))(2)]; (ii) antisymmetric chemical shift tensors in cyclopropene derivatives, C(3)X(4) (X = H, Cl, F) and (iii) (14)N and (35)Cl NQR predictions in the case of RDX (C(3)H(6)N(6)O(6)), β-HMX (C(4)H(8)N(8)O(8)), α-NTO (C(2)H(2)N(4)O(3)) and AlOPCl(6). RDX, β-HMX and α-NTO are explosive compounds.
Assessment of DFT functionals with fluorine-fluorine coupling constants
García de la Vega, J. M.; San Fabián, J.
2015-07-01
Density functional theory (DFT) calculations of nuclear magnetic resonance (NMR) spin-spin coupling constants (SSCCs) provide an important contribution for understanding experimentally observed values. It is known that calculated SSCCs using DFT methods correlate well with those experimentally measured. Unlike most of SSCCs, in fluorine compounds, fluorine-fluorine SSCC JFF shows that the Fermi contact (FC) term is not dominant, particularly for JFF in polyfluorinated organic molecules. In order to devise a DFT approach that would correctly reproduce the variation of SSCCs within a series of fluorine compounds, we test several DFT-based approaches, using different exchange and correlation functionals. Isotropic contributions to NMR fluorine-fluorine coupling constants (FC, spin-dipolar, SD, paramagnetic spin-orbit, PSO, and diamagnetic spin-orbit, DSO) have been calculated. Results show that DFT methods give appropriate values for nJFF (n = 4 to 7), while for geminal and vicinal JFF present large deviations from experimental values. For the latter SSCCs (2JFF and 3JFF), the four contributions (FC, SD, PSO and DSO) are analysed as a function of the local and nonlocal exchange in 1,1- and 1,2-difluoroethylene. Although FC term is not dominant for these SSCCs, the variation of this contribution with exchange is remarkable. On the other hand, SD and PSO contributions can be suitably computed without and with exact exchange, respectively. This article is dedicated to the memory of Prof. N. C. Handy, whose contributions to the development of Theoretical Chemistry have been widely recognized.
Inflation from cosmological constant and nonminimally coupled scalar
Glavan, Drazen; Marunovic, Anja; Prokopec, Tom
2015-01-01
We consider inflation in a universe with a positive cosmological constant and a nonminimally coupled scalar field, in which the field couples both quadratically and quartically to the Ricci scalar. When considered in the Einstein frame and when the nonminimal couplings are negative, the field starts
Experimental determination of the effective strong coupling constant
Energy Technology Data Exchange (ETDEWEB)
Alexandre Deur; Volker Burkert; Jian-Ping Chen; Wolfgang Korsch
2007-07-01
We extract an effective strong coupling constant from low Q{sup 2} data on the Bjorken sum. Using sum rules, we establish its Q{sup 2}-behavior over the complete Q{sup 2}-range. The result is compared to effective coupling constants extracted from different processes and to calculations based on Schwinger-Dyson equations, hadron spectroscopy or lattice QCD. Although the connection between the experimentally extracted effective coupling constant and the calculations is not clear, the results agree surprisingly well.
Coupling constant corrections in holographic heavy ion collisions
Grozdanov, Sašo
2016-01-01
We initiate a holographic study of coupling-dependent heavy ion collisions by analysing for the first time the effects of leading-order, inverse coupling constant corrections. In the dual description, this amounts to colliding gravitational shock waves in a theory with curvature-squared terms. We find that at intermediate coupling, nuclei experience less stopping and have more energy deposited near the lightcone. When the decreased coupling results in an 80% larger shear viscosity, the time at which hydrodynamics becomes a good description of the plasma created from high energy collisions increases by 25%. The hydrodynamic phase of the evolution starts with a wider rapidity profile and smaller entropy.
Unification of coupling constants without a covering GUT
Energy Technology Data Exchange (ETDEWEB)
Theisen, S.; Zoupanos, G.; Tracas, D.
1988-03-01
We discuss the possibility of unification of gauge coupling constants of the standard model and its extensions at some high scale without the assumption of the existence of a covering GUT at that scale. In our analysis we examine (i) the standard model, (ii) its supersymmetric extension and (iii) an extension in which the spontaneous symmetry breaking is based on the condensation of high-colour fermions. The latter case is favoured for perturbative coupling constants unification while the supersymmetric extension of the standard model, with five families, is favoured for non-perturbative unification.
Five-Loop Running of the QCD coupling constant
Baikov, P A; Kühn, J H
2016-01-01
We analytically compute the five-loop term in the beta function which governs the running of $\\alpha_s$ --- the quark-gluon coupling constant in QCD. The new term leads to a reduction of the theory uncertainty in $\\alpha_s$ taken at the Z-boson scale as extracted from the $\\tau$-lepton decays as well as to new, improved by one more order of perturbation theory, predictions for the effective coupling constants of the Standard Model Higgs boson to gluons and for its total decay rate to the quark-antiquark pairs.
Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide
DEFF Research Database (Denmark)
Kjær, Hanna; Nielsen, Monia R.; Pagola, Gabriel I.
2012-01-01
approximation for the small molecule hydrogen peroxide, which allowed us to carry out calculations with the largest available basis sets optimized for the calculation of NMR coupling constants. We ¿nd a systematic but rather slow convergence with the one-electron basis set and that augmentation functions...
The strong coupling constant in grand unified theories
Energy Technology Data Exchange (ETDEWEB)
Pierce, D.M.
1997-01-01
The prediction of the strong coupling constant in grand unified theories is reviewed, first in the standard model, then in the supersymmetric version. Various corrections are considered. The predictions in both supergravity-induced and gauge-mediated supersymmetry breaking models are discussed. In the region of parameter space without large fine tuning the strong coupling is predicted to be {alpha}{sub s} (M{sub Z}) {approx}> 0.13. Imposing {alpha}{sub s} (M{sub Z}) = 0.118, the authors require a unification scale threshold correction of typically -2%, which is accommodated by some GUT models but in conflict with others.
Precise strength of the $\\pi$NN coupling constant
Ericson, Torleif Eric Oskar; Rahm, J; Blomgren, J; Olsson, N; Thomas, A W
1998-01-01
We report here a preliminary value for the piNN coupling constant deduced from the GMO sumrule for forward piN scattering. As in our previous determination from np backward differential scattering cross sections we give a critical discussion of the analysis with careful attention not only to the statistical, but also to the systematic uncertainties. Our preliminary evaluation gives $g^2_c$(GMO) = 13.99(24).
Indirect NMR spin-spin coupling constants in diatomic alkali halides.
Jaszuński, Michał; Antušek, Andrej; Demissie, Taye B; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth
2016-12-28
We report the Nuclear Magnetic Resonance (NMR) spin-spin coupling constants for diatomic alkali halides MX, where M = Li, Na, K, Rb, or Cs and X = F, Cl, Br, or I. The coupling constants are determined by supplementing the non-relativistic coupled-cluster singles-and-doubles (CCSD) values with relativistic corrections evaluated at the four-component density-functional theory (DFT) level. These corrections are calculated as the differences between relativistic and non-relativistic values determined using the PBE0 functional with 50% exact-exchange admixture. The total coupling constants obtained in this approach are in much better agreement with experiment than the standard relativistic DFT values with 25% exact-exchange, and are also noticeably better than the relativistic PBE0 results obtained with 50% exact-exchange. Further improvement is achieved by adding rovibrational corrections, estimated using literature data.
Momose, Takamasa; Yamaguchi, Makoto; Shida, Tadamasa
1990-11-01
Following the previous work on the isotropic hyperfine coupling constants (HFCCs) of polyatomic radicals the symmetry adapted cluster expansion-configuration interaction (SAC-CI) theory is applied to calculate anisotropic HFCCs also. The results are compared with available experimental data from diatomic to polyatomic radicals such as the vinoxy. For radicals consisting of only the first row atoms Dunning's double zeta (DZ) basis set is shown to be adequate, but for those containing the second row atoms inclusion of polarization functions is required. Compared with the isotropic HFCC the calculation of the anisotropic HFCC is less formidable. However, ignorance of electron correlation causes serious disagreements with experimental data.
Study of the Strong Coupling Constant Using W+ Jet Processes
Abachi, S.; Abbott, B.; Abolins, M.; Acharya, B. S.; Adam, I.; Adams, D. L.; Adams, M.; Ahn, S.; Aihara, H.; Alitti, J.; Álvarez, G.; Alves, G. A.; Amidi, E.; Amos, N.; Anderson, E. W.; Aronson, S. H.; Astur, R.; Avery, R. E.; Baden, A.; Balamurali, V.; Balderston, J.; Baldin, B.; Bantly, J.; Bartlett, J. F.; Bazizi, K.; Bendich, J.; Beri, S. B.; Bertram, I.; Bezzubov, V. A.; Bhat, P. C.; Bhatnagar, V.; Bhattacharjee, M.; Bischoff, A.; Biswas, N.; Blazey, G.; Blessing, S.; Bloom, P.; Boehnlein, A.; Bojko, N. I.; Borcherding, F.; Borders, J.; Boswell, C.; Brandt, A.; Brock, R.; Bross, A.; Buchholz, D.; Burtovoi, V. S.; Butler, J. M.; Carvalho, W.; Casey, D.; Castilla-Valdez, H.; Chakraborty, D.; Chang, S.-M.; Chekulaev, S. V.; Chen, L.-P.; Chen, W.; Chevalier, L.; Chopra, S.; Choudhary, B. C.; Christenson, J. H.; Chung, M.; Claes, D.; Clark, A. R.; Cobau, W. G.; Cochran, J.; Cooper, W. E.; Cretsinger, C.; Cullen-Vidal, D.; Cummings, M. A.; Cutts, D.; Dahl, O. I.; de, K.; Demarteau, M.; Demina, R.; Denisenko, K.; Denisenko, N.; Denisov, D.; Denisov, S. P.; Dharmaratna, W.; Diehl, H. T.; Diesburg, M.; di Loreto, G.; Dixon, R.; Draper, P.; Drinkard, J.; Ducros, Y.; Dugad, S. R.; Durston-Johnson, S.; Edmunds, D.; Ellison, J.; Elvira, V. D.; Engelmann, R.; Eno, S.; Eppley, G.; Ermolov, P.; Eroshin, O. V.; Evdokimov, V. N.; Fahey, S.; Fahland, T.; Fatyga, M.; Fatyga, M. K.; Featherly, J.; Feher, S.; Fein, D.; Ferbel, T.; Finocchiaro, G.; Fisk, H. E.; Fisyak, Y.; Flattum, E.; Forden, G. E.; Fortner, M.; Frame, K. C.; Franzini, P.; Fuess, S.; Gallas, E.; Galyaev, A. N.; Gao, S. G.; Geld, T. L.; Genik, R. J., II; Genser, K.; Gerber, C. E.; Gibbard, B.; Glebov, V.; Glenn, S.; Gobbi, B.; Goforth, M.; Goldschmidt, A.; Gómez, B.; Goncharov, P. I.; González Solís, J. L.; Gordon, H.; Goss, L. T.; Graf, N.; Grannis, P. D.; Green, D. R.; Green, J.; Greenlee, H.; Griffin, G.; Grossman, N.; Grudberg, P.; Grünendahl, S.; Gu, W. X.; Guglielmo, G.; Guida, J. A.; Guida, J. M.; Guryn, W.; Gurzhiev, S. N.; Gutierrez, P.; Gutnikov, Y. E.; Hadley, N. J.; Haggerty, H.; Hagopian, S.; Hagopian, V.; Hahn, K. S.; Hall, R. E.; Hansen, S.; Hatcher, R.; Hauptman, J. M.; Hedin, D.; Heinson, A. P.; Heintz, U.; Hernández-Montoya, R.; Heuring, T.; Hirosky, R.; Hobbs, J. D.; Hoeneisen, B.; Hoftun, J. S.; Hsieh, F.; Hu, Tao; Hu, Ting; Hu, Tong; Huehn, T.; Igarashi, S.; Ito, A. S.; James, E.; Jaques, J.; Jerger, S. A.; Jiang, J. Z.-Y.; Joffe-Minor, T.; Johari, H.; Johns, K.; Johnson, M.; Johnstad, H.; Jonckheere, A.; Jones, M.; Jöstlein, H.; Jun, S. Y.; Jung, C. K.; Kahn, S.; Kalbfleisch, G.; Kang, J. S.; Kehoe, R.; Kelly, M. L.; Kernan, A.; Kerth, L.; Kim, C. L.; Kim, S. K.; Klatchko, A.; Klima, B.; Klochkov, B. I.; Klopfenstein, C.; Klyukhin, V. I.; Kochetkov, V. I.; Kohli, J. M.; Koltick, D.; Kostritskiy, A. V.; Kotcher, J.; Kourlas, J.; Kozelov, A. V.; Kozlovski, E. A.; Krishnaswamy, M. R.; Krzywdzinski, S.; Kunori, S.; Lami, S.; Landsberg, G.; Lebrat, J.-F.; Leflat, A.; Li, H.; Li, J.; Li, Y. K.; Li-Demarteau, Q. Z.; Lima, J. G.; Lincoln, D.; Linn, S. L.; Linnemann, J.; Lipton, R.; Liu, Y. C.; Lobkowicz, F.; Loken, S. C.; Lökös, S.; Lueking, L.; Lyon, A. L.; Maciel, A. K.; Madaras, R. J.; Madden, R.; Mandrichenko, I. V.; Mangeot, Ph.; Mani, S.; Mansoulié, B.; Mao, H. S.; Margulies, S.; Markeloff, R.; Markosky, L.; Marshall, T.; Martin, M. I.; Marx, M.; May, B.; Mayorov, A. A.; McCarthy, R.; McKibben, T.; McKinley, J.; McMahon, T.; Melanson, H. L.; de Mello Neto, J. R.; Merritt, K. W.; Miettinen, H.; Milder, A.; Mincer, A.; de Miranda, J. M.; Mishra, C. S.; Mohammadi-Baarmand, M.; Mokhov, N.; Mondal, N. K.; Montgomery, H. E.; Mooney, P.; Mudan, M.; Murphy, C.; Murphy, C. T.; Nang, F.; Narain, M.; Narasimham, V. S.; Narayanan, A.; Neal, H. A.; Negret, J. P.; Neis, E.; Nemethy, P.; NešiĆ, D.; Nicola, M.; Norman, D.; Oesch, L.; Oguri, V.; Oltman, E.; Oshima, N.; Owen, D.; Padley, P.; Pang, M.; Para, A.; Park, C. H.; Park, Y. M.; Partridge, R.; Parua, N.; Paterno, M.; Perkins, J.; Peryshkin, A.; Peters, M.; Piekarz, H.; Pischalnikov, Y.; Pluquet, A.; Podstavkov, V. M.; Pope, B. G.; Prosper, H. B.; Protopopescu, S.; Pušeljić, D.; Qian, J.; Quintas, P. Z.; Raja, R.; Rajagopalan, S.; Ramirez, O.; Rao, M. V.; Rapidis, P. A.; Rasmussen, L.; Read, A. L.; Reucroft, S.; Rijssenbeek, M.; Rockwell, T.; Roe, N. A.; Rubinov, P.; Ruchti, R.; Rusin, S.; Rutherfoord, J.; Santoro, A.; Sawyer, L.; Schamberger, R. D.; Schellman, H.; Sculli, J.; Shabalina, E.; Shaffer, C.; Shankar, H. C.; Shao, Y. Y.; Shivpuri, R. K.; Shupe, M.; Singh, J. B.; Sirotenko, V.; Smart, W.; Smith, A.; Smith, R. P.; Snihur, R.; Snow, G. R.; Snyder, S.; Solomon, J.; Sood, P. M.; Sosebee, M.; Souza, M.; Spadafora, A. L.; Stephens, R. W.; Stevenson, M. L.; Stewart, D.; Stoianova, D. A.; Stoker, D.; Streets, K.; Strovink, M.; Sznajder, A.; Taketani, A.; Tamburello, P.; Tarazi, J.; Tartaglia, M.; Taylor, T. L.; Teiger, J.; Thompson, J.; Trippe, T. G.; Tuts, P. M.; Varelas, N.; Varnes, E. W.; Virador, P. R.; Vititoe, D.; Volkov, A. A.; Vorobiev, A. P.; Wahl, H. D.; Wang, G.; Wang, J.; Warchol, J.; Wayne, M.; Weerts, H.; Wen, F.; Wenzel, W. A.; White, A.; White, J. T.; Wightman, J. A.; Wilcox, J.; Willis, S.; Wimpenny, S. J.; Wirjawan, J. V.; Womersley, J.; Won, E.; Wood, D. R.; Xu, H.; Yamada, R.; Yamin, P.; Yanagisawa, C.; Yang, J.; Yasuda, T.; Yoshikawa, C.; Youssef, S.; Yu, J.; Yu, Y.; Zhang, D. H.; Zhang, Y.; Zhu, Q.; Zhu, Z. H.; Zieminska, D.; Zieminski, A.; Zylberstejn, A.
1995-10-01
The ratio of the number of W+1 jet to W+0 jet events is measured with the D0 detector using data from the 1992-93 Tevatron Collider run. For the W-->eν channel with a minimum jet ET cutoff of 25 GeV, the experimental ratio is 0.065+/-0.003stat+/-0.007syst. Next-to-leading order QCD predictions for various parton distributions agree well with each other and are all over 1 standard deviation below the measurement. Varying the strong coupling constant αs in both the parton distributions and the partonic cross sections simultaneously does not remove this discrepancy.
Assessment of zinc finger orientations by residual dipolar coupling constants
Energy Technology Data Exchange (ETDEWEB)
Tsui, Vickie; Zhu Leiming; Huang, T.-H.; Wright, Peter E.; Case, David A. [Scripps Research Institute, Department of Molecular Biology (United States)
2000-01-15
Residual dipolar coupling constants measured in anisotropic solution contain information on orientations between internuclear vectors and the magnetic field, providing long-range information that may help determine the relative orientations of distinct domains in biomolecules. Here we describe the measurement and use of residual dipolar coupling restraints in the refinement of the structure of the complex of DNA with three zinc fingers of transcription factor IIIA (TFIIIA), measured in a DMPC/DHPC bicelle solution. These dipolar restraints were applied on a variety of orientations of the zinc finger domains (derived from crystallography, previous NMR studies, and systematic modeling) in order to examine the validity and sensitivity of using residual dipolar splittings to study interdomain orientations. The spread in interdomain angles between zinc fingers is reduced from 24 deg. to 9 deg. upon incorporation of dipolar restraints. However, the results also show that the ability to determine relative orientations is strongly dependent on the structural accuracy of the local domain structures.
Kutateladze, Andrei G; Mukhina, Olga A
2014-09-05
Spin-spin coupling constants in (1)H NMR carry a wealth of structural information and offer a powerful tool for deciphering molecular structures. However, accurate ab initio or DFT calculations of spin-spin coupling constants have been very challenging and expensive. Scaling of (easy) Fermi contacts, fc, especially in the context of recent findings by Bally and Rablen (Bally, T.; Rablen, P. R. J. Org. Chem. 2011, 76, 4818), offers a framework for achieving practical evaluation of spin-spin coupling constants. We report a faster and more precise parametrization approach utilizing a new basis set for hydrogen atoms optimized in conjunction with (i) inexpensive B3LYP/6-31G(d) molecular geometries, (ii) inexpensive 4-31G basis set for carbon atoms in fc calculations, and (iii) individual parametrization for different atom types/hybridizations, not unlike a force field in molecular mechanics, but designed for the fc's. With the training set of 608 experimental constants we achieved rmsd <0.19 Hz. The methodology performs very well as we illustrate with a set of complex organic natural products, including strychnine (rmsd 0.19 Hz), morphine (rmsd 0.24 Hz), etc. This precision is achieved with much shorter computational times: accurate spin-spin coupling constants for the two conformers of strychnine were computed in parallel on two 16-core nodes of a Linux cluster within 10 min.
The properties of $C$-parameter and coupling constants
Indian Academy of Sciences (India)
R SALEH-MOGHADDAM; M E ZOMORRODIAN
2017-01-01
We present the properties of the C-parameter as an event-shape variable. We calculate the coupling constants in the perturbative and also in the non-perturbative parts of the QCD theory, using the dispersive as wellas the shape function models. By fitting the corresponding theoretical predictions to our data, we find $\\alpha_{s}(M_{Z^{0}} ) = 0.117 \\pm 0.014$ and $\\alpha_{0}(\\mu_{I} ) = 0.491 \\pm 0.043$ for dispersive model and $\\alpha_{ s}(M_{Z^{0}} ) = 0.124 \\pm 0.015$ and $\\lambda_{1} = 1.234 \\pm 0.052$ for the shape function model. Our results are consistent with the world average value of $\\alpha_{s}(M_{Z^{0}} ) = 0.118 \\pm 0.002$. All these features are explained in the main text.
Relativistic extended coupled cluster method for magnetic hyperfine structure constant
Sasmal, Sudip; Nayak, Malaya K; Vaval, Nayana; Pal, Sourav
2015-01-01
This article deals with the general implementation of 4-component spinor relativistic extended coupled cluster (ECC) method to calculate first order property of atoms and molecules in their open-shell ground state configuration. The implemented relativistic ECC is employed to calculate hyperfine structure (HFS) constant of alkali metals (Li, Na, K, Rb and Cs), singly charged alkaline earth metal atoms (Be+, Mg+, Ca+ and Sr+) and molecules (BeH, MgF and CaH). We have compared our ECC results with the calculations based on restricted active space configuration interaction (RAS-CI) method. Our results are in better agreement with the available experimental values than those of the RAS-CI values.
The GMO Sumrule and the πNN Coupling Constant
Ericson, T. E. O.; Loiseau, B.; Thomas, A. W.
The isovector GMO sumrule for forward πN scattering is critically evaluated using the precise π-p and π-d scattering lengths obtained recently from pionic atom measurements. The charged πNN coupling constant is then deduced with careful analysis of systematic and statistical sources of uncertainties. This determination gives directly from data gc2(GMO)/4π = 14.17±0.09 (statistic) ±0.17 (systematic) or fc2/ 4π=0.078(11). This value is half-way between that of indirect methods (phase-shift analyses) and the direct evaluation from from backward np differential scattering cross sections (extrapolation to pion pole). From the π-p and π-d scattering lengths our analysis leads also to accurate values for (1/2)(aπ-p+aπ-n) and (1/2) (aπ-p-aπ-n).
Monte Carlo Simulation Calculation of Critical Coupling Constant for Continuum \\phi^4_2
Loinaz, Will; Willey, R. S.
1997-01-01
We perform a Monte Carlo simulation calculation of the critical coupling constant for the continuum {\\lambda \\over 4} \\phi^4_2 theory. The critical coupling constant we obtain is [{\\lambda \\over \\mu^2}]_crit=10.24(3).
Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory.
Shiozaki, Toru; Yanai, Takeshi
2016-09-13
We present an accurate method for calculating hyperfine coupling constants (HFCCs) based on the complete active space second-order perturbation theory (CASPT2) with full internal contraction. The HFCCs are computed as a first-order property using the relaxed CASPT2 spin-density matrix that takes into account orbital and configurational relaxation due to dynamical electron correlation. The first-order unrelaxed spin-density matrix is calculated from one- and two-body spin-free counterparts that are readily available in the CASPT2 nuclear gradient program [M. K. MacLeod and T. Shiozaki, J. Chem. Phys. 142, 051103 (2015)], whereas the second-order part is computed directly using the newly extended automatic code generator. The relaxation contribution is then calculated from the so-called Z-vectors that are available in the CASPT2 nuclear gradient program. Numerical results are presented for the CN and AlO radicals, for which the CASPT2 values are comparable (or, even superior in some cases) to the ones computed by the coupled-cluster and density matrix renormalization group methods. The HFCCs for the hexaaqua complexes with V(II), Cr(III), and Mn(II) are also presented to demonstrate the accuracy and efficiency of our code.
The strong coupling constant of QCD with four flavors
Energy Technology Data Exchange (ETDEWEB)
Tekin, Fatih
2010-11-01
In this thesis we study the theory of strong interaction Quantum Chromodynamics on a space-time lattice (lattice QCD) with four flavors of dynamical fermions by numerical simulations. In the early days of lattice QCD, only pure gauge field simulations were accessible to the computational facilities and the effects of quark polarization were neglected. The so-called fermion determinant in the path integral was set to one (quenched approximation). The reason for this approximation was mainly the limitation of computational power because the inclusion of the fermion determinant required an enormous numerical effort. However, for full QCD simulations the virtual quark loops had to be taken into account and the development of new machines and new algorithmic techniques made the so-called dynamical simulations with at least two flavors possible. In recent years, different collaborations studied lattice QCD with dynamical fermions. In our project we study lattice QCD with four degenerated flavors of O(a) improved Wilson quarks in the Schroedinger functional scheme and calculate the energy dependence of the strong coupling constant. For this purpose, we determine the O(a) improvement coefficient c{sub sw} with four flavors and use this result to calculate the step scaling function of QCD with four flavors which describes the scale evolution of the running coupling. Using a recursive finite-size technique, the {lambda} parameter is determined in units of a technical scale L{sub max} which is an unambiguously defined length in the hadronic regime. The coupling {alpha}{sub SF} of QCD in the so-called Schroedinger functional scheme is calculated over a wide range of energies non-perturbatively and compared with 2-loop and 3-loop perturbation theory as well as with the non-perturbative result for only two flavors. (orig.)
Quantized cosmological constant in 1+1 dimensional quantum gravity with coupled scalar matter
Energy Technology Data Exchange (ETDEWEB)
Govaerts, Jan; Zonetti, Simone, E-mail: Jan.Govaerts@uclouvain.be, E-mail: Simone.Zonetti@uclouvain.be [Centre for Cosmology, Particle Physics and Phenomenology (CP3), Institut de Recherche en Mathematique et Physique (IRMP), Universite catholique de Louvain, Chemin du Cyclotron 2, B-1348 Louvain-la Neuve (Belgium)
2011-09-21
A two-dimensional matter-coupled model of quantum gravity is studied in the Dirac approach to constrained dynamics in the presence of a cosmological constant. It is shown that after partial fixing to the conformal gauge, the requirement of a quantum realization of the conformal algebra for physical quantum states of the fields naturally constrains the cosmological constant to take values in a well-determined and mostly discrete spectrum. Furthermore, the contribution of the quantum fluctuations of the single dynamical degree of freedom in the gravitational sector, namely the conformal mode, to the cosmological constant is negative, in contrast to the positive contributions of the quantum fluctuations of the matter fields, possibly opening an avenue towards addressing the cosmological constant problem in a more general context.
Sensitivity-enhanced Experiments for the Measurement of J and Dipolar Coupling Constants
Institute of Scientific and Technical Information of China (English)
LIN,Dong-Hai(林东海); LIAO,Xin-Li(廖新丽)
2002-01-01
A sensitivity-enhanced IPAP NMR experiment was described in this paper, which separates the 1H-15N doublets into two different spectra to alleviate the problem of resonance overlaps and achieve the accurate measurement of J and residual dipolar coupling constants in proteins. This experiment offered 20%-60% sensitivity enhancement over the original IPAP experiment, and therefore produced more measurable resonances.Pulsed field gradient was used for coherence selection. Water-flip-back approach was used for water suppression. The sensitivity-enhanced IPAP experiment was employed in the measurement of 1JNH and 1DNH constants of the protein UBC9.
Bhowmik, Anal; Roy, Sourav; Majumder, Sonjoy
2016-01-01
This work presents precise calculations of important electromagnetic transition amplitudes along with detail of their many-body correlations using relativistic coupled cluster method. Studies of hyperfine interaction constants, useful for plasma diagnostic, with this correlation exhaustive many-body approach are another important area of this work. The calculated oscillator strengths of allowed transitions, amplitudes of forbidden transitions and lifetimes are compared with the other theoretical results wherever available and they show a good agreement. Hyperfine constants of ?different isotopes of W VI, presented in this paper will be helpful to get accurate picture of abundances of this element in different astronomical bodies.
A Time Varying Strong Coupling Constant as a Model of Inflationary Universe
Chamoun, N; Vucetich, H
2000-01-01
We consider a scenario where the strong coupling constant was changing in the early universe. We attribute this change to a variation in the colour charge within a Bekenstein-like model. Allowing for a large value for the vacuum gluon condensate $\\sim 10^{22}GeV^4$, we could generate inflation with the required properties to solve the fluctuation and other standard cosmology problems. A possible approach to end the inflation is suggested.
Density functional theory predictions of isotropic hyperfine coupling constants.
Hermosilla, L; Calle, P; García de la Vega, J M; Sieiro, C
2005-02-17
The reliability of density functional theory (DFT) in the determination of the isotropic hyperfine coupling constants (hfccs) of the ground electronic states of organic and inorganic radicals is examined. Predictions using several DFT methods and 6-31G, TZVP, EPR-III and cc-pVQZ basis sets are made and compared to experimental values. The set of 75 radicals here studied was selected using a wide range of criteria. The systems studied are neutral, cationic, anionic; doublet, triplet, quartet; localized, and conjugated radicals, containing 1H, 9Be, 11B, 13C, 14N, 17O, 19F, 23Na, 25Mg, 27Al, 29Si, 31P, 33S, and 35Cl nuclei. The considered radicals provide 241 theoretical hfcc values, which are compared with 174 available experimental ones. The geometries of the studied systems are obtained by theoretical optimization using the same functional and basis set with which the hfccs were calculated. Regression analysis is used as a basic and appropriate methodology for this kind of comparative study. From this analysis, we conclude that DFT predictions of the hfccs are reliable for B3LYP/TZVP and B3LYP/EPR-III combinations. Both functional/basis set scheme are the more useful theoretical tools for predicting hfccs if compared to other much more expensive methods.
Neutron star cooling in various sets of nucleon coupling constants
Institute of Scientific and Technical Information of China (English)
DING Wen-Bo; YU Zi; MI Geng; WANG Chun-Yan
2013-01-01
The influences of nucleon coupling constants on the neutrino scatting and cooling properties of neutron stars are investigated.The results in the GM1,GPS250 and NL-SH parameter sets show that the magnitude of the neutrino emissivity and density ranges where the dUrca process of nucleons is allowed differ obviously between the three parameter sets in nucleon-only and hyperonic matter.Furthermore,the neutron stars in the GPS250 set cool very quickly,whereas those in the NL-SH set cool slowly.The cooling rate of the former can be almost three times more that of the latter.It can be concluded that the stiffer the equation of state,the slower the corresponding neutron stars cool.The hyperon A makes neutrino emissivity due to the direct Urca process of nucleons lower compared with nucleon-only matter,and postpones the dUrca process with muons.However,these A effects are relatively weaker in the GPS250 set than in the GM1 set.
Orbital effects of spatial variations of fundamental coupling constants
Iorio, Lorenzo
2011-01-01
We deal with the effects induced on the orbit of a test particle revolving around a central body by putative spatial variations of fundamental coupling constants $\\zeta$. In particular, we assume a dipole gradient for $\\zeta(\\bds r)/\\bar{\\zeta}$ along a generic direction $\\bds{\\hat{k}}$ in space. We analytically work out the long-term variations of all the six standard Keplerian orbital elements parameterizing the orbit of a test particle in a gravitationally bound two-body system. It turns out that, apart from the semi-major axis $a$, the eccentricity $e$, the inclination $I$, the longitude of the ascending node $\\Omega$, the longitude of pericenter $\\pi$ and the mean anomaly $\\mathcal{M}$ undergo non-zero long-term changes. By using the usual decomposition along the radial ($R$), transverse ($T$) and normal ($N$) directions, we also analytically work out the long-term changes $\\Delta R,\\Delta T,\\Delta N$ and $\\Delta v_R,\\Delta v_T,\\Delta v_N$ experienced by the position and the velocity vectors $\\bds r$ and...
Strong coupling constant from the photon structure function
Energy Technology Data Exchange (ETDEWEB)
Albino, Simon; Klasen, Michael; Soeldner-Rembold, Stefan
2003-06-01
We extract the value of the strong coupling constant a, from a single-parameter pointlike fit to the photon structure function F{sub 2}{sup {gamma}} at large {xi} and Q{sup 2} and from a first five-parameter full (pointlike and hadronic) fit to the complete F{sub 2}{sup {gamma}} data set taken at PETRA, TRISTAN, and LEP. In next-to-leading order and the MS renormalization and factorization schemes, we obtain {alpha}{sub s}(m{sub z}) = 0.1183 {+-} 0.0050(exp.){sub -0.0028}{sup +0.0029}(theor.) [pointlike] and {alpha}{sub s}(m{sub z}) = 0.1198 {+-} 0.0028(exp.){sub -0.0046}{sup +0.0034}(theor.) [pointlike and hadronic]. We demonstrate that the data taken at LEP have reduced the experimental error by about a factor of two, so that a competitive determination of {alpha}{sub s} from F{sub 2}{sup {gamma}} is now possible.
Strong coupling constant from the photon structure function
Energy Technology Data Exchange (ETDEWEB)
Albino, S.; Klasen, M. [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik; Soeldner-Rembold, S. [Fermi National Accelerator Lab., Batavia, IL (United States)
2002-05-01
We extract the value of the strong coupling constant {alpha}{sub s} from a single-parameter pointlike fit to the photon structure function F{sub 2}{sup {gamma}} at large x and Q{sup 2} and from a first five-parameter full (pointlike and hadronic) fit to the complete F{sub 2}{sup {gamma}} data set taken at PETRA, TRISTAN, and LEP. In next-to-leading order and the MS renormalization and factorization schemes, we obtain {alpha}{sub s}(m{sub Z})=0.1183{+-}0.0050(exp.){sub -0.0028}{sup +0.0029}(theor.) [pointlike] and {alpha}{sub s}(m{sub Z})=0.1198{+-}0.0028(exp.){sub -0.0046}{sup +0.0034}(theor.) [pointlike and hadronic]. We demonstrate that the data taken at LEP have reduced the experimental error by about a factor of two, so that a competitive determination of {alpha}{sub s} from F{sub 2}{sup {gamma}} is now possible. (orig.)
Hyperfine coupling constants from internally contracted multireference perturbation theory
Shiozaki, Toru
2016-01-01
We present an accurate method for calculating hyperfine coupling constants (HFCCs) based on the complete active space second-order perturbation theory (CASPT2) with full internal contraction. The HFCCs are computed as a first-order property using the relaxed CASPT2 spin-density matrix that takes into account orbital and configurational relaxation due to dynamical electron correlation. The first-order unrelaxed spin-density matrix is calculated from one- and two-body spin-free counterparts that are readily available in the CASPT2 nuclear gradient program [M. K. MacLeod and T. Shiozaki, J. Chem. Phys. 142, 051103 (2015)], whereas the second-order part is computed directly using the newly extended automatic code generator. The relaxation contribution is then calculated from the so-called Z-vectors that are available in the CASPT2 nuclear gradient program. Numerical results are presented for the CN and AlO radicals, for which the CASPT2 values are comparable (or, even superior in some cases) to the ones computed ...
Theoretical calculations of hyperfine coupling constants for muoniated butyl radicals.
Chen, Ya Kun; Fleming, Donald G; Wang, Yan Alexander
2011-04-01
The hyperfine coupling constants (HFCCs) of all the butyl radicals that can be produced by muonium (Mu) addition to butene isomers (1- and 2-butene and isobutene) have been calculated, to compare with the experimental results for the muon and proton HFFCs for these radicals reported in paper II (Fleming, D. G.; et al. J. Phys. Chem. A 2011, 10.1021/jp109676b) that follows. The equilibrium geometries and HFCCs of these muoniated butyl radicals as well as their unsubstituted isotopomers were treated at both the spin-unrestricted MP2/EPR-III and B3LYP/EPR-III levels of theory. Comparisons with calculations carried out for the EPR-II basis set have also been made. All calculations were carried out in vacuo at 0 K only. A C-Mu bond elongation scheme that lengthens the equilibrium C-H bond by a factor of 1.076, on the basis of recent quantum calculations of the muon HFCCs of the ethyl radical, has been exploited to determine the vibrationally corrected muon HFCCs. The sensitivity of the results to small variations around this scale factor was also investigated. The computational methodology employed was "benchmarked" in comparisons with the ethyl radical, both with higher level calculations and with experiment. For the β-HFCCs of interest, compared to B3LYP, the MP2 calculations agree better with higher level theories and with experiment in the case of the eclipsed C-Mu bond and are generally deemed to be more reliable in predicting the equilibrium conformations and muon HFCCs near 0 K, in the absence of environmental effects. In some cases though, the experimental results in paper II demonstrate that environmental effects enhance the muon HFCC in the solid phase, where much better agreement with the experimental muon HFCCs near 0 K is found from B3LYP than from MP2. This seemingly better level of agreement is probably fortuitous, due to error cancellations in the DFT calculations, which appear to mimic these environmental effects. For the staggered proton HFCCs of the
Chen, X.; Rinkevicius, Z.; Ruud, K.; Ågren, H.
2013-02-01
By analyzing a set of organic π radicals, we demonstrate that zero-point vibrational corrections give significant contributions to carbon hyperfine coupling constants, in one case even inducing a sign reversal for the coupling constant. We discuss the implications of these findings for the computational analysis of electron paramagnetic spectra based on hyperfine coupling constants evaluated at the equilibrium geometry of radicals. In particular, we note that a dynamical description that involves the nuclear motion is in many cases necessary in order to achieve a semi-quantitatively predictive theory for carbon hyperfine coupling constants. In addition, we discuss the implications of the strong dependence of the carbon hyperfine coupling constants on the zero-point vibrational corrections for the selection of exchange-correlation functionals in density functional theory studies of these constants.
Improving the calculation of magnetic coupling constants in MRPT methods.
Spivak, Mariano; Angeli, Celestino; Calzado, Carmen J; de Graaf, Coen
2014-09-05
The magnetic coupling in transition metal compounds with more than one unpaired electron per magnetic center has been studied with multiconfigurational perturbation theory. The usual shortcomings of these methodologies (severe underestimation of the magnetic coupling) have been overcome by describing the Slater determinants with a set of molecular orbitals that maximally resemble the natural orbitals of a high-level multiconfigurational reference configuration interaction calculation. These orbitals have significant delocalization tails onto the bridging ligands and largely increase the coupling strengths in the perturbative calculation.
The calculation of indirect nuclear spin-spin coupling constants in large molecules.
Watson, Mark A; Sałek, Paweł; Macak, Peter; Jaszuński, Michał; Helgaker, Trygve
2004-09-20
We present calculations of indirect nuclear spin-spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear-scaling techniques in the evaluation of the Coulomb and exchange-correlation contributions to the electronic energy, allow us to study indirect spin-spin couplings in molecules of biological interest, without having to construct artificial model systems. In addition to presenting a statistical analysis of the large number of short-range coupling constants in large molecular systems, we analyse the asymptotic dependence of the indirect nuclear spin-spin coupling constants on the internuclear separation. In particular, we demonstrate that, in a sufficiently large one-electron basis set, the indirect spin-spin coupling constants become proportional to the inverse cube of the internuclear separation, even though the diamagnetic and paramagnetic spin-orbit contributions to the spin-spin coupling constants separately decay as the inverse square of this separation. By contrast, the triplet Fermi contact and spin-dipole contributions to the indirect spin-spin coupling constants decay exponentially and as the inverse cube of the internuclear separation, respectively. Thus, whereas short-range indirect spin-spin coupling constants are usually dominated by the Fermi contact contribution, long-range coupling constants are always dominated by the negative diamagnetic spin-orbit contribution and by the positive paramagnetic spin-orbit contribution, with small spin-dipole and negligible Fermi contact contributions.
An automated approach for finding variable-constant pairing bugs
DEFF Research Database (Denmark)
Lawall, Julia; Lo, David
2010-01-01
program-analysis and data-mining based approach to identify the uses of named constants and to identify anomalies in these uses. We have applied our approach to a recent version of the Linux kernel and have found a number of bugs affecting both correctness and software maintenance. Many of these bugs...... have been validated by the Linux developers....
Schwingenschlögl, Udo
2009-07-01
We consider the magnetic interaction of manganese phtalocyanine (MnPc) absorbed on Pb layers that were grown on a Si substrate. We perform an ab initio calculation of the density of states and Kondo temperature as a function of the number of Pb monolayers. Comparison to experimental data [Y.-S. Fu et al., Phys. Rev. Lett. 99, 256601 (2007)] then allows us to determine the exchange coupling constant J between the spins of the adsorbed molecules and those of the Pb host. This approach gives rise to a general and reliable method for obtaining J by combining experimental and numerical results.
Renormalized. pi. NN coupling constant and the P-italic-wave phase shifts in the cloudy bag model
Energy Technology Data Exchange (ETDEWEB)
Pearce, B.C.; Afnan, I.R.
1986-09-01
Most applications of the cloudy bag model to ..pi..N scattering involve unitarizing the bare diagrams arising from the Lagrangian by iterating in a Lippmann-Schwinger equation. However, analyses of the renormalization of the coupling constant proceed by iterating the Lagrangian to a given order in the bare coupling constant. These two different approaches means there is an inconsistency between the calculation of phase shifts and the calculation of renormalization. A remedy to this problem is presented that has the added advantage of improving the fit to the phase shifts in the P-italic/sub 11/ channel. This is achieved by using physical values of the coupling constant in the crossed diagram which reduces the repulsion rather than adds attraction. This approach can be justified by examining equations for the ..pi pi..N system that incorporate three-body unitarity.
Renormalized πNN coupling constant and the P-wave phase shifts in the cloudy bag model
Pearce, B. C.; Afnan, I. R.
1986-09-01
Most applications of the cloudy bag model to πN scattering involve unitarizing the bare diagrams arising from the Lagrangian by iterating in a Lippmann-Schwinger equation. However, analyses of the renormalization of the coupling constant proceed by iterating the Lagrangian to a given order in the bare coupling constant. These two different approaches means there is an inconsistency between the calculation of phase shifts and the calculation of renormalization. A remedy to this problem is presented that has the added advantage of improving the fit to the phase shifts in the P11 channel. This is achieved by using physical values of the coupling constant in the crossed diagram which reduces the repulsion rather than adds attraction. This approach can be justified by examining equations for the ππN system that incorporate three-body unitarity.
Calculations of the indirect nuclear spin-spin coupling constants of PbH4
DEFF Research Database (Denmark)
Kirpekar, Sheela; Sauer, Stephan P. A.
1999-01-01
We report ab initio calculations of the indirect nuclear spin-spin coupling constants of PbH4 using a basis set which was specially optimized for correlated calculations of spin-spin coupling constants. All nonrelativistic contributions and the most important part of the spin-orbit correction were...... approximation and the second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes. The effects of nuclear motion were investigated by calculating the coupling constants as a function of the totally symmetric stretching coordinate. We find that the Fermi contact term...
Effective method for calculation of the analytic QCD coupling constant
Alekseev, A Yu
2002-01-01
The analytic running coupling of strong interaction alpha sub a sub n for initial standard perturbative approximations up to three-loop order is studied. The nonperturbative contributions to alpha sub a sub n are obtained in an explicit form. They are shown to be represented in the form of the expansion in the inverse powers of Euclidean momentum squared. It is shown that two-loop and three-loop-order corrections result in partial compensation of one-loop-order leading in the ultraviolet region nonperturbative contribution of the form 1/q sup 2. On basis of the stated expansion the effective method for calculation of the analytic running coupling is developed for all q > LAMBDA. The comparative analysis of the perturbative and nonperturbative contributions is carried out in the momentum dependence of alpha sub a sub n and its perturbative component for one - three-loop cases leads to a conclusion on higher loop stability of the analytic running coupling and its low dependence on the n sub f -threshold matchin...
DEFF Research Database (Denmark)
Faber, Rasmus; Sauer, Stephan P. A.; Gauss, Jürgen
2017-01-01
We present the first analytical implementation of CC3 second derivatives using the spin-unrestricted approach. This allows, for the first time, the calculation of nuclear spin-spin coupling constants (SSCC) relevant to NMR spectroscopy at the CC3 level of theory in a fully analytical manner. CC3 ...
A QCDSR calculation of the J/ψD* sDs strong coupling constant
Osório Rodrigues, B.; Bracco, M. E.; Chiapparini, M.; Cerqueira, A., Jr.
2016-04-01
In this work, we evaluate the coupling constant and the form factors of the vertex J/ψDs using the techniques of the QCD sum rules. We consider all the three mesons off shell, resulting in three different form factors. However, despite the different form factors, when extrapolated to the pole of each off-shell meson, we find coupling constants that are in completely agreement each other. The result for the vertex J/ψDs coupling constant is gJ/ψD* sDs =4.30+0.42 -0.37GeV-1.
Strong coupling constant of negative parity nucleon with $\\pi$ meson in light cone QCD sum rules
Aliev, T M; Savcı, M
2016-01-01
We estimate strong coupling constant between the negative parity nucleons with $\\pi$ meson within the light cone QCD sum rules. A method for eliminating the unwanted contributions coming from the nucleon--nucleon and nucleon--negative parity nucleon transition is presented. It is observed that the value strong coupling constant of the negative parity nucleon $N^\\ast N^\\ast \\pi$ transition is considerably different from the one predicted by the 3--point QCD sum rules, but is quite close to the coupling constant of the positive parity $N N \\pi$ transition.
Constraints on the Moment of Inertia of a Proto Neutron Star from the Hyperon Coupling Constants
Indian Academy of Sciences (India)
Xian-Feng Zhao; Huan-Yu Jia
2012-09-01
The influence of the hyperon coupling constants on the moment of inertia of a proto neutron star has been investigated within the framework of relativistic mean field theory for the baryon octet {, , , -, 0, +, Ξ-, Ξ0} system. It is found that for a proto neutron star, the mass, the moment of inertia and their own maximum values as a function of radius or / are all more sensitive to the hyperon coupling constants. For all the different hyperon coupling constants mentioned, the case of no hyperons corresponds to the largest moment of inertia.
Precise Determination of Charge Dependent Pion-Nucleon-Nucleon Coupling Constants
Perez, R Navarro; Arriola, E Ruiz
2016-01-01
We undertake a covariance error analysis of the pion-nucleon-nucleon coupling constants from the Granada-2013 np and pp database comprising a total of 6713 scattering data. Assuming a unique pion-nucleon coupling constant we obtain $f^2=0.0761(3)$. The effects of charge symmetry breaking on the $^3P_0$, $^3P_1$ and $^3P_2$ partial waves are analyzed and we find $f_{p}^2 = 0.0759(4)$, $f_{0}^2 = 0.079(1)$ and $f_{c}^2 = 0.0763(6)$ with minor correlations among the coupling constants. We successfully test normality for the residuals of the fit.
A first-principles approach to finite temperature elastic constants
Energy Technology Data Exchange (ETDEWEB)
Wang, Y; Wang, J J; Zhang, H; Manga, V R; Shang, S L; Chen, L-Q; Liu, Z-K [Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802 (United States)
2010-06-09
A first-principles approach to calculating the elastic stiffness coefficients at finite temperatures was proposed. It is based on the assumption that the temperature dependence of elastic stiffness coefficients mainly results from volume change as a function of temperature; it combines the first-principles calculations of elastic constants at 0 K and the first-principles phonon theory of thermal expansion. Its applications to elastic constants of Al, Cu, Ni, Mo, Ta, NiAl, and Ni{sub 3}Al from 0 K up to their respective melting points show excellent agreement between the predicted values and existing experimental measurements.
Conformational dependence of {sup 13}C shielding and coupling constants for methionine methyl groups
Energy Technology Data Exchange (ETDEWEB)
Butterfoss, Glenn L. [New York University, Courant Institute of Mathematical Sciences and the Center for Genomics and Systems Biology (United States); DeRose, Eugene F.; Gabel, Scott A.; Perera, Lalith; Krahn, Joseph M.; Mueller, Geoffrey A.; Zheng Xunhai; London, Robert E., E-mail: London@niehs.nih.go [National Institute of Environmental Health Sciences (NIEHS), NIH, Laboratory of Structural Biology (United States)
2010-09-15
Methionine residues fulfill a broad range of roles in protein function related to conformational plasticity, ligand binding, and sensing/mediating the effects of oxidative stress. A high degree of internal mobility, intrinsic detection sensitivity of the methyl group, and low copy number have made methionine labeling a popular approach for NMR investigation of selectively labeled protein macromolecules. However, selective labeling approaches are subject to more limited information content. In order to optimize the information available from such studies, we have performed DFT calculations on model systems to evaluate the conformational dependence of {sup 3}J{sub CSCC}, {sup 3}J{sub CSCH}, and the isotropic shielding, {sigma}{sub iso}. Results have been compared with experimental data reported in the literature, as well as data obtained on [methyl-{sup 13}C]methionine and on model compounds. These studies indicate that relative to oxygen, the presence of the sulfur atom in the coupling pathway results in a significantly smaller coupling constant, {sup 3}J{sub CSCC}/{sup 3}J{sub COCC} {approx} 0.7. It is further demonstrated that the {sup 3}J{sub CSCH} coupling constant depends primarily on the subtended CSCH dihedral angle, and secondarily on the CSCC dihedral angle. Comparison of theoretical shielding calculations with the experimental shift range of the methyl group for methionine residues in proteins supports the conclusion that the intra-residue conformationally-dependent shift perturbation is the dominant determinant of {delta}{sup 13}C{epsilon}. Analysis of calmodulin data based on these calculations indicates that several residues adopt non-standard rotamers characterized by very large {approx}100{sup o} {chi}{sup 3} values. The utility of the {delta}{sup 13}C{epsilon} as a basis for estimating the gauche/trans ratio for {chi}{sup 3} is evaluated, and physical and technical factors that limit the accuracy of both the NMR and crystallographic analyses are
Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical
Energy Technology Data Exchange (ETDEWEB)
Adam, Ahmad Y.; Jensen, Per, E-mail: jensen@uni-wuppertal.de [Fakultät Mathematik und Naturwissenschaften, Physikalische und Theoretische Chemie, Bergische Universität Wuppertal, D-42097 Wuppertal (Germany); Yachmenev, Andrey; Yurchenko, Sergei N. [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom)
2015-12-28
We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.
A new scheme for the running coupling constant in gauge theories using Wilson loops
Energy Technology Data Exchange (ETDEWEB)
Kurachi, Masafumi [Los Alamos National Laboratory; Bilgici, Erek [AUSTRIA; Flachi, Antonion [KYOTO UNIV; Itou, Etsuko [KOGAKUIN UNIV; David Lin, C J [NATIONAL CHIAO-TUNG UNIV; Matsufuru, Hideo [KEK; Ohki, Hiroshi [KYOTO UNIV; Onogi, Tetsuya [KYOTO UNIV; Yamazaki, Takeshi [UNIV OF TSUKUBA
2009-01-01
We propose a new renormalization scheme of the running coupling constant in general gauge theories defined by using the Wilson loops. The renormalized coupling constant is obtained from the Cretz ratio in lattice simulations and the corresponding perturbative coefficient at the leading order. The latter calculation is performed by adopting the zeta-function resummation techniques. We make a benchmark test of our scheme in quenched QCD with the plaquette gauge action. The running of the coupling constant is determined by applying the step scaling procedure. Using several methods to improve the statistical accuracy, we show that the running coupling constant can be determined in a wide range of energy scales with relatively small number of gauge configurations.
Analytic Continuation in the Coupling Constant Method for the Dirac Equation
Institute of Scientific and Technical Information of China (English)
张时声; 郭建友; 张双全; 孟杰
2004-01-01
On the basis of the Dirac equation, the analytic continuation in the coupling constant method is employed to investigate the energies and widths of single-particle resonant in square-well, harmonic-oscillator, and Woodsconvergent energies and widths of single-particle resonant states can be obtained, which makes the application of the analytic continuation in the coupling constant for the relativistic mean field theory possible.
Coupling constant of triple-clad long-period fiber grating
Institute of Scientific and Technical Information of China (English)
GU Zheng-tian; XU Yan-ping; CHEN Jia-bi
2006-01-01
Based on the method of vector-field analysis,the relationship between the core-mode/cladding-mode coupling constant kcl-co1v-11 and mode order v is studied.It could be seen that the coupling constants of the l=1 low-order HE cladding modes are larger than that of the l=1 low-order EH cladding modes when v≤41.For cladding modes with v＞41,the coupling constants of the l=1 low-order HE and EH modes are comparable to each other.The plotted local intensity curves of the six lowest-order(l=1) cladding modes show that the low-order HE modes have a larger proportion of intensity located in the core than the low-order EH modes.Further,the relationship between the coupling constant kcl-co1v-11 and the film refractive index as well as the film thickness is studied.The results indicate that the coupling constant changes monotonously with the film refractive index changing.As the film thickness increases,the coupling constant decreases slowly with irregularly changes in a certain region of the film thickness,which matches the experimental results of Nicholas D.R.
Bayesian Approach to the Best Estimate of the Hubble Constant
Institute of Scientific and Technical Information of China (English)
王晓峰; 陈黎; 李宗伟
2001-01-01
A Bayesian approach is used to derive the probability distribution (PD) of the Hubble constant H0 from recent measurements including supernovae Ia, the Tully-Fisher relation, population Ⅱ and physical methods. The discrepancies among these PDs are briefly discussed. The combined value of all the measurements is obtained,with a 95% confidence interval of 58.7 ＜ Ho ＜ 67.3 (km·s-1.Mpc-1).
Faber, Rasmus; Sauer, Stephan P A; Gauss, Jürgen
2017-02-14
We present the first analytical implementation of CC3 second derivatives using the spin-unrestricted approach. This allows, for the first time, the calculation of nuclear spin-spin coupling constants (SSCC) relevant to NMR spectroscopy at the CC3 level of theory in a fully analytical manner. CC3 results for the SSCCs of a number of small molecules and their fluorine substituted derivatives are compared with the corresponding coupled cluster singles and doubles (CCSD) results obtained using specialized basis sets. For one-bond couplings the change when going from CCSD to CC3 is typically 1-3%, but much higher corrections were found for (1)JCN in FCN, 15.7%, and (1)JOF in OF2, 6.4%. The changes vary significantly in the case of multibond couplings, with differences of up to 10%, and even 13.6% for (3)JFH in fluoroacetylene. Calculations at the coupled cluster singles, doubles, and triples (CCSDT) level indicate that the most important contributions arising from connected triple excitations in the coupled cluster expansion are accounted for at the CC3 level. Thus, we believe that the CC3 method will become the standard approach for the calculation of reference values of nuclear spin-spin coupling constants.
Haruta, Naoki; Sato, Tohru; Tanaka, Kazuyoshi
2012-11-02
The chemical reactivity in nucleophilic cycloaddition to C70 is investigated on the basis of vibronic (electron-vibration) coupling density and vibronic coupling constants. Because the e1″ LUMOs of C70 are doubly degenerate and delocalized throughout the molecule, it is difficult to predict the regioselectivity by frontier orbital theory. It is found that vibronic coupling density analysis for the effective mode as a reaction mode illustrates the idea of a functional group embedded in the reactive sites. Furthermore, the vibronic coupling constants for localized stretching vibrational modes enable us to estimate the quantitative reactivity. These calculated results agree well with the experimental findings. The principle of chemical reactivity proposed by Parr and Yang is modified as follows: the preferred direction is the one for which the initial vibronic coupling density for a reaction mode of the isolated reactant is a minimum.
A new method of calculating the running coupling constant --- theoretical formulation ---
Bilgici, E; Itou, E; Kurachi, M; Lin, C -J D; Matsufuru, H; Ohki, H; Onogi, T; Yamazaki, T
2008-01-01
We propose a new method to compute the running coupling constant of gauge theories on the lattice. We first give the definition of the running coupling in the new scheme using the Wilson loops in a finite volume, and explain how the running of the coupling constant is extracted from the measurement of the volume dependence. The perturbative calculation of the renormalization constant to define the scheme is also given at the leading order. As a benchmark test of the new scheme we apply the method the case of the quenched QCD. We show the preliminary result from our numerical simulations which are carried out with plaquette gauge action for various lattice sizes and bare lattice couplings. With techniques to improve the statistical accuracy, we show that we can determine the non-perturbative running of the coupling constant in a wide range of the energy scale with relatively small number of gauge configurations in our scheme. We compare our lattice data of the running coupling constant with perturbative renorm...
What ξ? Cosmological constraints on the non-minimal coupling constant
Hrycyna, Orest
2017-05-01
In dynamical system describing evolution of universe with the flat Friedmann-Robertson-Walker symmetry filled with barotropic dust matter and non-minimally coupled scalar field with a constant potential function an invariant manifold of the de Sitter state is used to obtain exact solutions of the reduced dynamics. Using observational data coming from distant supernovae type Ia, the Hubble function H (z) measurements and information coming from the Alcock-Paczyński test we find cosmological constraints on the non-minimal coupling constant ξ between the scalar curvature and the scalar field. For all investigated models we can exclude negative values of this parameter at the 68% confidence level. We obtain constraints on the non-minimal coupling constant consistent with condition for conformal coupling of the scalar field in higher dimensional theories of gravity.
A nuclear data approach for the Hubble constant measurements
Directory of Open Access Journals (Sweden)
Pritychenko Boris
2017-01-01
Full Text Available An extraordinary number of Hubble constant measurements challenges physicists with selection of the best numerical value. The standard U.S. Nuclear Data Program (USNDP codes and procedures have been applied to resolve this issue. The nuclear data approach has produced the most probable or recommended Hubble constant value of 67.2(69 (km/sec/Mpc. This recommended value is based on the last 20 years of experimental research and includes contributions from different types of measurements. The present result implies (14.55 ± 1.51 × 109 years as a rough estimate for the age of the Universe. The complete list of recommended results is given and possible implications are discussed.
A nuclear data approach for the Hubble constant measurements
Pritychenko, Boris
2017-09-01
An extraordinary number of Hubble constant measurements challenges physicists with selection of the best numerical value. The standard U.S. Nuclear Data Program (USNDP) codes and procedures have been applied to resolve this issue. The nuclear data approach has produced the most probable or recommended Hubble constant value of 67.2(69) (km/sec)/Mpc. This recommended value is based on the last 20 years of experimental research and includes contributions from different types of measurements. The present result implies (14.55 ± 1.51) × 109 years as a rough estimate for the age of the Universe. The complete list of recommended results is given and possible implications are discussed.
A nuclear data approach for the Hubble constant measurements
Energy Technology Data Exchange (ETDEWEB)
Pritychenko, B. [Brookhaven National Laboratory (BNL), Upton, NY (United States)
2015-06-09
An extraordinary number of Hubble constant measurements challenges physicists with selection of the best numerical value. The standard U.S. Nuclear Data Program (USNDP) codes and procedures have been applied to resolve this issue. The nuclear data approach has produced the most probable or recommended Hubble constant value of 67.00(770) (km/sec)/Mpc. This recommended value is based on the last 25 years of experimental research and includes contributions from different types of measurements. The present result implies (14.6±1.7) x 10^{9} years as a rough estimate for the age of the Universe. The complete list of recommended results is given and possible implications are discussed.
A nuclear data approach for the Hubble constant measurements
Energy Technology Data Exchange (ETDEWEB)
Pritychenko, B. [Brookhaven National Laboratory (BNL), Upton, NY (United States)
2015-06-09
An extraordinary number of Hubble constant measurements challenges physicists with selection of the best numerical value. The standard U.S. Nuclear Data Program (USNDP) codes and procedures have been applied to resolve this issue. The nuclear data approach has produced the most probable or recommended Hubble constant value of 67.00(770) (km/sec)/Mpc. This recommended value is based on the last 25 years of experimental research and includes contributions from different types of measurements. The present result implies (14.6±1.7) x 10^{9} years as a rough estimate for the age of the Universe. The complete list of recommended results is given and possible implications are discussed.
Fred L. Tobiason; Stephen S. Kelley; M. Mark Midland; Richard W. Hemingway
1997-01-01
The pyran ring proton coupling constants for (+)-catechin have been experimentally determined in deuterated methanol over a temperature range of 213 K to 313 K. The experimental coupling constants were simulated to 0.04 Hz on the average at a 90 percent confidence limit using a LAOCOON method. The temperature dependence of the coupling constants was reproduced from the...
Energy Technology Data Exchange (ETDEWEB)
Poleshchuk, O. K., E-mail: poleshch@tspu.edu.ru [Tomsk State Pedagogical University (Russian Federation); Branchadell, V. [Universitat Autonoma de Barcelona, Departament de Quimica (Spain); Ritter, R. A.; Fateev, A. V. [Tomsk State Pedagogical University (Russian Federation)
2008-01-15
We have analyzed by means of Density functional theory calculations the nuclear quadrupole coupling constants of a range of gold, antimony, platinum, niobium and tantalum compounds. The geometrical parameters and halogen nuclear quadrupole coupling constants obtained by these calculations substantially corresponded to the data of microwave and nuclear quadrupole resonance spectroscopy. An analysis of the quality of the calculations that employ pseudo-potentials and all-electron basis sets for the halogen compounds was carried out. The zero order regular approximation (ZORA) method is shown to be a viable alternative for the calculation of halogen coupling constants in molecules. In addition, the ZORA model, in contrast to the pseudo-potential model, leads to realistic values of all metal nuclear quadrupole coupling constants. From Klopman's approach, it follows that the relationship between the electrostatic bonding and covalent depends on the nature of the central atom. The results on Moessbauer chemical shifts are also in a good agreement with the coordination number of the central atom.
Relativistic Force Field: Parametrization of (13)C-(1)H Nuclear Spin-Spin Coupling Constants.
Kutateladze, Andrei G; Mukhina, Olga A
2015-11-01
Previously, we reported a reliable DU8 method for natural bond orbital (NBO)-aided parametric scaling of Fermi contacts to achieve fast and accurate prediction of proton-proton spin-spin coupling constants (SSCC) in (1)H NMR. As sophisticated NMR experiments for precise measurements of carbon-proton SSCCs are becoming more user-friendly and broadly utilized by the organic chemistry community to guide and inform the process of structure determination of complex organic compounds, we have now developed a fast and accurate method for computing (13)C-(1)H SSCCs. Fermi contacts computed with the DU8 basis set are scaled using selected NBO parameters in conjunction with empirical scaling coefficients. The method is optimized for inexpensive B3LYP/6-31G(d) geometries. The parametric scaling is based on a carefully selected training set of 274 ((3)J), 193 ((2)J), and 143 ((1)J) experimental (13)C-(1)H spin-spin coupling constants reported in the literature. The DU8 basis set, optimized for computing Fermi contacts, which by design had evolved from optimization of a collection of inexpensive 3-21G*, 4-21G, and 6-31G(d) bases, offers very short computational (wall) times even for relatively large organic molecules containing 15-20 carbon atoms. The most informative SSCCs for structure determination, i.e., (3)J, were computed with an accuracy of 0.41 Hz (rmsd). The new unified approach for computing (1)H-(1)H and (13)C-(1)H SSCCs is termed "DU8c".
Validation of models with constant bias: an applied approach
Directory of Open Access Journals (Sweden)
Salvador Medina-Peralta
2014-06-01
Full Text Available Objective. This paper presents extensions to the statistical validation method based on the procedure of Freese when a model shows constant bias (CB in its predictions and illustrate the method with data from a new mechanistic model that predict weight gain in cattle. Materials and methods. The extensions were the hypothesis tests and maximum anticipated error for the alternative approach, and the confidence interval for a quantile of the distribution of errors. Results. The model evaluated showed CB, once the CB is removed and with a confidence level of 95%, the magnitude of the error does not exceed 0.575 kg. Therefore, the validated model can be used to predict the daily weight gain of cattle, although it will require an adjustment in its structure based on the presence of CB to increase the accuracy of its forecasts. Conclusions. The confidence interval for the 1-α quantile of the distribution of errors after correcting the constant bias, allows determining the top limit for the magnitude of the error of prediction and use it to evaluate the evolution of the model in the forecasting of the system. The confidence interval approach to validate a model is more informative than the hypothesis tests for the same purpose.
Proof of NRQCD factorization at all orders in the coupling constant in heavy quarkonium production
Energy Technology Data Exchange (ETDEWEB)
Nayak, Gouranga C.
2016-08-15
Recently the proof of the factorization in heavy quarkonium production in the NRQCD color octet mechanism is given at next-to-next-to-leading order (NNLO) in the coupling constant by using diagrammatic method of QCD. In this paper we prove factorization in heavy quarkonium production in the NRQCD color octet mechanism at all orders in the coupling constant by using the path integral method of QCD. Our proof is valid to all powers in the relative velocity of the heavy quark. We find that the gauge invariance and the factorization at all orders in the coupling constant require gauge-completed non-perturbative NRQCD matrix elements that were introduced previously to prove factorization at NNLO. (orig.)
Filatov, Michael; Cremer, Dieter
2004-06-22
A new method for calculating the indirect nuclear spin-spin coupling constant within the regular approximation to the exact relativistic Hamiltonian is presented. The method is completely analytic in the sense that it does not employ numeric integration for the evaluation of relativistic corrections to the molecular Hamiltonian. It can be applied at the level of conventional wave function theory or density functional theory. In the latter case, both pure and hybrid density functionals can be used for the calculation of the quasirelativistic spin-spin coupling constants. The new method is used in connection with the infinite-order regular approximation with modified metric (IORAmm) to calculate the spin-spin coupling constants for molecules containing heavy elements. The importance of including exact exchange into the density functional calculations is demonstrated.
Todd, Michael G.; Shi, Frank G.
2003-10-01
Recent research into the dielectric characteristics of polymer-ceramic composites has shown that the interphase region of the composite can have a dielectric constant significantly different from that of the polymer phase due to covalent bonding of the polymer molecules to the surface of the filler particles. Chemical coupling agents and surfactants such as functional silanes, organotitanates, organometallic chelating agents, phosphate esters, and various ionic and nonionic organic esters are commonly employed to enhance the compatibility between the polymer phase and dispersed filler phase of composite systems. Using experimental data and molecular dipole polarization calculations, we determine the effect of such coupling agents on the interphase dielectric constant. Our results show that the addition of functional silane coupling agents or nonionic surfactants at concentrations of 0.5 wt % or less of the total organics of a polymer-ceramic composite system has significant effects on the dielectric constant of the interphase region, yet has little or no effect on the dielectric constant values of the polymer phase. Furthermore, the chemical bonding of the coupling agents to the ceramic filler particles determine the dielectric constant of the interphase region as predicted by chemical polarization calculations. These results are fully consistent with experimental evidence and further validate the use of molecular polarization calculations of composite interphase regions to determine and predict the overall effective dielectric properties of packaging materials for a wide range of electrical, electronic, and rf applications.
O.P.E. and Power Corrections to the QCD coupling constant
Boucaud, P; Leroy, J P; Le Yaouanc, A; Micheli, J; Moutarde, H; Pène, O; Rodríguez-Quintero, J; Boucaud, Ph.
2003-01-01
Lattice data seems to show that power corrections should be convoked to describe appropriately the transition of the QCD coupling constant running from U.V. to I.R. domains. Those power corrections for the Landau-gauge MOM coupling constant in a pure Yang-Mills theory (N_f=0) are analysed in terms of Operator Product Expansion (O.P.E.) of two- and three-point Green functions, the gluon condensate emerging from this study. The semi-classical picture given by instantons can be also used to look for into the nature of the power corrections and gluon condensate.
Energy Technology Data Exchange (ETDEWEB)
Faber, Rasmus; Sauer, Stephan P. A. [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)
2015-12-31
We present zero-point vibrational corrections to the indirect nuclear spin-spin coupling constants in ethyne, ethene, cyclopropene and allene. The calculations have been carried out both at the level of the second order polarization propagator approximation (SOPPA) employing a new implementation in the DALTON program, at the density functional theory level with the B3LYP functional employing also the Dalton program and at the level of coupled cluster singles and doubles (CCSD) theory employing the implementation in the CFOUR program. Specialized coupling constant basis sets, aug-cc-pVTZ-J, have been employed in the calculations. We find that on average the SOPPA results for both the equilibrium geometry values and the zero-point vibrational corrections are in better agreement with the CCSD results than the corresponding B3LYP results. Furthermore we observed that the vibrational corrections are in the order of 5 Hz for the one-bond carbon-hydrogen couplings and about 1 Hz or smaller for the other couplings apart from the one-bond carbon-carbon coupling (11 Hz) and the two-bond carbon-hydrogen coupling (4 Hz) in ethyne. However, not for all couplings lead the inclusion of zero-point vibrational corrections to better agreement with experiment.
The Relativistic Effects on the Carbon-Carbon Coupling Constants Mediated by a Heavy Atom.
Wodyński, Artur; Malkina, Olga L; Pecul, Magdalena
2016-07-21
The (2)JCC, (3)JCC, and (4)JCC spin-spin coupling constants in the systems with a heavy atom (Cd, In, Sn, Sb, Te, Hg, Tl, Pb, Bi, and Po) in the coupling path have been calculated by means of density functional theory. The main goal was to estimate the relativistic effects on spin-spin coupling constants and to explore the factors which may influence them, including the nature of the heavy atom and carbon hybridization. The methods applied range, in order of reduced complexity, from the Dirac-Kohn-Sham (DKS) method (density functional theory with four-component Dirac-Coulomb Hamiltonian), through DFT with two- and one-component zeroth-order regular approximation (ZORA) Hamiltonians, to scalar effective core potentials (ECPs) with the nonrelativistic Hamiltonian. The use of DKS and ZORA methods leads to very similar results, and small-core ECPs of the MDF and MWB variety reproduce correctly the scalar relativistic effects. Scalar relativistic effects usually are larger than the spin-orbit coupling effects. The latter tend to influence the most the coupling constants of the sp(3)-hybridized carbon atoms and in compounds of the p-block heavy atoms. Large spin-orbit coupling contributions for the Po compounds are probably connected with the inverse of the lowest triplet excitation energy.
Aliev, T M
2016-01-01
The strong coupling constants of the $\\pi$ and $K$ mesons with negative parity octet baryons are estimated within the light cone QCD sum rules. It is observed that all strong coupling constants, similar to the case for the positive parity baryons, can be described in terms of three invariant functions, where two of them correspond to the well known $F$ and $D$ couplings in the $SU(3)_f$ symmetry, and the third function describes the $SU(3)_f$ symmetry violating effects. We compare our predictions on the strong coupling constants of pseudoscalar mesons of negative parity baryons with those corresponding to the strong coupling constants for the positive parity baryons.
A Measurement Of The Strong Coupling Constant From Jet Analysis At Babar
Ford, K E
2001-01-01
I measure the two-, three- and four-jet fractions in the four flavour continuum near s≈10.5 GeV. From this, I extracted a value for the strong coupling constant (αs) of αs(10.53GeV) = 0.1319 ± 0.0848 ± 0.0100.
Dark Energy Model with Non-Minimal Coupling and Cosmological Constant Boundary
Institute of Scientific and Technical Information of China (English)
张晓菲
2011-01-01
In this paper, we study a kind of dark energy models in the framework of the non-minimal coupling. With this kind of models, dark energy could cross the cosmological constant boundary, and at early time, dark energy could have ＂tracking＂ behavior.
Stellar delta matter with delta-meson coupling constants constrained by QCD sum rule
Energy Technology Data Exchange (ETDEWEB)
Silva, Antonio Ferreira da [Secretaria de Educacao, Cultura e Desportos do Estado de Roraima (SECD/RR), Boa Vista, RR (Brazil); Oliveira, Jose Carlos Teixeira de [Universidade Federal de Roraima (UFRR), Boa Vista, RR (Brazil); Rodrigues, Hilario [Centro Federal de Educacao Tecnologica (CEFET-RJ), Rio de Janeiro, RJ (Brazil); Duarte, Sergio Barbosa [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Chiapparini, Marcelo [Universidade do Estado do Rio de Janeiro (UERJ), RJ (Brazil)
2010-07-01
The considerable presence of delta-resonances (30% of baryonic population) in the dense phase of relativistic heavy ion collisions leads to a great interest in the study of the delta matter formation in the deep interior of compact stars. In the present work we determine the equation of state and the population of baryons and leptons and discuss the effects of the baryon-meson coupling constants to the formation of delta matter in the stellar medium. We use the non-linear Walecka model consisting of the octet of baryons of spin 1=2 (n, p, {Lambda}{sup 0}, {Sigma}{sup -}, {Sigma}{sup 0}, {Sigma}{sup +}, {Xi}{sup -}, {Xi}{sup 0}) and baryonic resonances of spin 3=2, represented by the delta resonances ({Delta}{sup -}, ({Delta}{sup 0}, ({Delta}{sup +}, ({Delta}{sup ++}) and {Omega}{sup -}, in the baryonic sector. In the leptonic sector we consider the electrons and muons. The coupling constants between the hyperons {Lambda}, {Sigma}, and {Xi} and the mesons {omega} and {rho} are fixed by using SU(6) symmetry, while the hyperons-{sigma} coupling constants are constrained by the consistence of the hypernuclear potential in the nuclear matter with hypernuclear data. In addition, we use the finite density QCD sum rule to determine the possible values of delta-meson coupling constants. (author)
The variation of the fine-structure constant from disformal couplings
van de Bruck, Carsten; Mifsud, Jurgen; Nunes, Nelson J.
2015-12-01
We study a theory in which the electromagnetic field is disformally coupled to a scalar field, in addition to a usual non-minimal electromagnetic coupling. We show that disformal couplings modify the expression for the fine-structure constant, α. As a result, the theory we consider can explain the non-zero reported variation in the evolution of α by purely considering disformal couplings. We also find that if matter and photons are coupled in the same way to the scalar field, disformal couplings itself do not lead to a variation of the fine-structure constant. A number of scenarios are discussed consistent with the current astrophysical, geochemical, laboratory and the cosmic microwave background radiation constraints on the cosmological evolution of α. The models presented are also consistent with the current type Ia supernovae constraints on the effective dark energy equation of state. We find that the Oklo bound in particular puts strong constraints on the model parameters. From our numerical results, we find that the introduction of a non-minimal electromagnetic coupling enhances the cosmological variation in α. Better constrained data is expected to be reported by ALMA and with the forthcoming generation of high-resolution ultra-stable spectrographs such as PEPSI, ESPRESSO, and ELT-HIRES. Furthermore, an expected increase in the sensitivity of molecular and nuclear clocks will put a more stringent constraint on the theory.
Tu, Zhe-Yan; Wang, Wen-Liang; Li, Ren-Zhong; Xia, Cai-Juan; Li, Lian-Bi
2016-07-01
The CCSD(T) approach based on two-component relativistic effective core potential with spin-orbit interaction just included in coupled cluster iteration is adopted to study the spectroscopic constants of ground states of Kr2, Xe2 and Rn2 dimers. The spectroscopic constants have significant basis set dependence. Extrapolation to the complete basis set limit provides the most accurate values. The spin-orbit interaction hardly affects the spectroscopic constants of Kr2 and Xe2. However, the equilibrium bond length is shortened about 0.013 Å and the dissociation energy is augmented about 18 cm-1 by the spin-orbit interaction for Rn2 in the complete basis set limit.
What $\\xi$ ? Cosmological constraints on the non-minimal coupling constant
Hrycyna, Orest
2015-01-01
In dynamical system describing evolution of universe with the flat Friedmann-Robertson-Walker symmetry filled with barotropic dust matter and non-minimally coupled scalar field with a constant potential function an invariant manifold of the de Sitter state is used to obtain exact solutions of the reduced dynamics. Using observational data coming from distant supernovae type Ia, the Hubble function $H(z)$ measurements and information coming from the Alcock-Paczy$\\'n$ski test we find cosmological constraints on the non-minimal coupling constant $\\xi$ between the scalar curvature and the scalar field. For all investigated models we can exclude negative values of this parameter at the $68\\%$ confidence level. We obtain coherence with values needed for conformal coupling of the scalar field in higher dimensional theories of gravity.
Normal-2SC mixed phase of quark matter in compact stars for large coupling constant
Aguilera, D N; Grigorian, H
2004-01-01
We study the consequences of changing the ratio $\\eta$ between the coupling constant in the diquark channel and the coupling constant in the messon channel to a quark matter equation of state under compact stars constraints. A nonlocal chiral quark model is used and the quark interaction is represented via formfactor functions. We found that a mixed phase of 2SC quark matter and normal quark matter (N-2SC) is likely to occur for rather large $\\eta$, 0.86 $\\leq \\eta \\leq$ 1.1 in the interior of compact stars for Gaussian formfactor. For the two other formfactors the range of the mixed phase is shifted to lower values of $\\eta$. This result leads us to suggest that, if the coupling is not so large, spin-1 channels may be more likely to occur rather than the 2SC phase for intermediate densities in the interior of compact stars.
Time-variability of the coupling constants of fundamental particles and Oklo phenomena
Energy Technology Data Exchange (ETDEWEB)
Fujii, Yasunori [Nihon Fukushi Univ., Handa, Aichi (Japan); Iwamoto, Akira; Hidaka, Hiroshi
2000-09-01
About 60 years ago, Dirac, P.A.M. presented that gravitational constant was not a constant but varied with a time in universe. As it has not obtained any determining proof experimentally, a fundamental concept on physical constants was disturbed since then, which has been succeeded to trials on the present integral theory. In special, some interesting researches on what is called coupling constants of fundamental particles, such as if fundamental charge of an electron changes actually, are continued. As proof on this change was not established, the observing and experimental upper values contain some important suggestions. The most serious result as its upper limit was obtained as well by an investigation on a surprising fact (a natural reactor) that uranium naturally reached a criticality at a place (Oklo) on the earth two billion years ago. Here were introduced on some their recent researches. (G.K.)
The variation of the fine-structure constant from disformal couplings
van de Bruck, Carsten; Nunes, Nelson J
2015-01-01
We study a theory in which the electromagnetic field is disformally coupled to a scalar field, in addition to a usual non-minimal electromagnetic coupling. We show that disformal couplings modify the expression for the fine-structure constant, alpha. As a result, the theory we consider can explain the non-zero reported variation in the evolution of alpha by purely considering disformal couplings. We also find that if matter and photons are coupled in the same way to the scalar field, disformal couplings itself do not lead to a variation of the fine-structure constant. A number of scenarios are discussed consistent with the current astrophysical, geochemical, laboratory and the cosmic microwave background radiation constraints on the cosmological evolution of alpha. The models presented are also consistent with the current type Ia supernovae constraints on the effective dark energy equation of state. We find that the Oklo bound in particular puts strong constraints on the model parameters. From our numerical r...
Bekenstein model and the time variation of the strong coupling constant
Chamoun, N; Vucetich, H
2001-01-01
We propose to generalize Bekenstein model for the time variation of the fine structure "constant" $\\alpha_{em}$ to QCD strong coupling constant $\\alpha_S$. We find that, except for a ``fine tuned'' choice of the free parameters, the extension can not be performed trivially without being in conflict with experimental constraints and this rules out $\\alpha_S$ variability. This is due largely to the huge numerical value of the QCD vacuum gluon condensate when compared to the mass density of the universe.
Institute of Scientific and Technical Information of China (English)
Xin-yu Lai; Nan-rong Zhao
2013-01-01
Time-dependent diffusion coefficient and conventional diffusion constant are calculated and analyzed to study diffusion of nanoparticles in polymer melts.A generalized Langevin equation is adopted to describe the diffusion dynamics.Mode-coupling theory is employed to calculate the memory kernel of friction.For simplicity,only microscopic terms arising from binary collision and coupling to the solvent density fluctuation are included in the formalism.The equilibrium structural information functions of the polymer nanocomposites required by mode-coupling theory are calculated on the basis of polymer reference interaction site model with Percus-Yevick closure.The effect of nanoparticle size and that of the polymer size are clarified explicitly.The structural functions,the friction kernel,as well as the diffusion coefficient show a rich variety with varying nanoparticle radius and polymer chain length.We find that for small nanoparticles or short chain polymers,the characteristic short time non-Markov diffusion dynamics becomes more prominent,and the diffusion coefficient takes longer time to approach asymptotically the conventional diffusion constant.This constant due to the microscopic contributions will decrease with the increase of nanoparticle size,while increase with polymer size.Furthermore,our result of diffusion constant from modecoupling theory is compared with the value predicted from the Stokes-Einstein relation.It shows that the microscopic contributions to the diffusion constant are dominant for small nanoparticles or long chain polymers.Inversely,when nanonparticle is big,or polymer chain is short,the hydrodynamic contribution might play a significant role.
Transport in a gravity dual with a varying gravitational coupling constant
García-García, Antonio M; Romero-Bermúdez, Aurelio
2016-01-01
We study asymptotically AdS Brans-Dicke (BD) backgrounds, where the Ricci tensor R is coupled to a scalar in the radial dimension, as effective models of metals with a varying coupling constant. We show that, for translational invariant backgrounds, the dc conductivity deviates from the universal result of Einstein-Maxwell-Dilaton (EMD) models. However, the shear viscosity to entropy ratio saturates the Kovtun-Son-Starinet (KSS) bound. Similar results apply to more general f(R) gravity models. In four bulk dimensions we study momentum relaxation induced by gravitational and electromagnetic axion-dependent couplings. For sufficiently strong momentum dissipation induced by the former, a recently proposed bound on the dc conductivity is violated for any finite electromagnetic axion coupling. Interestingly, in more than four bulk dimensions, the dc conductivity for strong momentum relaxation decreases with temperature in the low temperature limit. In line with other gravity backgrounds with momentum relaxation, t...
Snyder, Jeff; Hanstock, Chris C.; Wilman, Alan H.
2009-10-01
A general in vivo magnetic resonance spectroscopy editing technique is presented to detect weakly coupled spin systems through subtraction, while preserving singlets through addition, and is applied to the specific brain metabolite γ-aminobutyric acid (GABA) at 4.7 T. The new method uses double spin echo localization (PRESS) and is based on a constant echo time difference spectroscopy approach employing subtraction of two asymmetric echo timings, which is normally only applicable to strongly coupled spin systems. By utilizing flip angle reduction of one of the two refocusing pulses in the PRESS sequence, we demonstrate that this difference method may be extended to weakly coupled systems, thereby providing a very simple yet effective editing process. The difference method is first illustrated analytically using a simple two spin weakly coupled spin system. The technique was then demonstrated for the 3.01 ppm resonance of GABA, which is obscured by the strong singlet peak of creatine in vivo. Full numerical simulations, as well as phantom and in vivo experiments were performed. The difference method used two asymmetric PRESS timings with a constant total echo time of 131 ms and a reduced 120° final pulse, providing 25% GABA yield upon subtraction compared to two short echo standard PRESS experiments. Phantom and in vivo results from human brain demonstrate efficacy of this method in agreement with numerical simulations.
Nuclear Density-Dependent Effective Coupling Constants in the Mean-Field Theory
Lee, J H; Lee, S J; Lee, Jae Hwang; Lee, Young Jae; Lee, Suk-Joon
1996-01-01
It is shown that the equation of state of nuclear matter can be determined within the mean-field theory of $\\sigma \\omega$ model provided only that the nucleon effective mass curve is given. We use a family of the possible nucleon effective mass curves that reproduce the empirical saturation point in the calculation of the nuclear binding energy curves in order to obtain density-dependent effective coupling constants. The resulting density-dependent coupling constants may be used to study a possible equation of state of nuclear system at high density or neutron matter. Within the constraints used in this paper to $M^*$ of nuclear matter at saturation point and zero density, neutron matter of large incompressibility is strongly bound at high density while soft neutron matter is weakly bound at low density. The study also exhibits the importance of surface vibration modes in the study of nuclear equation of state.
Compactifications of F-Theory on Calabi-Yau Threefolds at Constant Coupling
Ahn, C; Ahn, Changhyun; Nam, Soonkeon
1998-01-01
Generalizing the work of Sen, we analyze special points in the moduli space of the compactification of the F-theory on elliptically fibered Calabi-Yau threefolds where the coupling remains constant. These contain points where they can be realized as orbifolds of six torus $T^6$ by $Z_m \\times Z_n (m, n=2, 3, 4, 6)$. At various types of intersection points of singularities, we find that the enhancement of gauge symmetries arises from the intersection of two kinds of singularities. We also argue that when we take the Hirzebruch surface as a base for the Calabi-Yau threefold, the condition for constant coupling corresponds to the case where the point like instantons coalesce, giving rise to enhanced gauge group of $Sp(k)$.
Hoeck, Casper; Gotfredsen, Charlotte H.; Sørensen, Ole W.
2017-02-01
A novel method, Spin-State-Selective (S3) HMBC hetero, for accurate measurement of heteronuclear coupling constants is introduced. The method extends the S3 HMBC technique for measurement of homonuclear coupling constants by appending a pulse sequence element that interchanges the polarization in 13C-1H methine pairs. This amounts to converting the spin-state selectivity from 1H spin states to 13C spin states in the spectra of long-range coupled 1H spins, allowing convenient measurement of heteronuclear coupling constants similar to other S3 or E.COSY-type methods. As usual in this type of techniques, the accuracy of coupling constant measurement is independent of the size of the coupling constant of interest. The merits of the new method are demonstrated by application to vinyl acetate, the alkaloid strychnine, and the carbohydrate methyl β-maltoside.
Limits on the variability of coupling constants from the Oklo natural reactor
Irvine, J. M.
1983-12-01
The theoretical basis of prehistoric natural nuclear reactors is summarized and the natural reactor at Oklo in Gabon is discussed. An analysis of isotopic abundances at the Oklo site suggests that the extremely narrow neutron capture resonance in Sm-149 has moved by less than 0.01 eV in the past two billion years. This result is used to place limits on the variability of coupling constants over this period.
Hyun, Chang Ho; Lee, Hee-Jung
2016-01-01
We investigate the parity-violating pion-nucleon-nucleon coupling constant $h^1_{\\pi NN}$, based on the chiral quark-soliton model. We employ an effective weak Hamiltonian that takes into account the next-to-leading order corrections from QCD to the weak interactions at the quark level. Using the gradient expansion, we derive the leading-order effective weak chiral Lagrangian with the low-energy constants determined. The effective weak chiral Lagrangian is incorporated in the chiral quark-soliton model to calculate the parity-violating $\\pi NN$ constant $h^1_{\\pi NN}$. We obtain a value of about $10^{-7}$ at the leading order. The corrections from the next-to-leading order reduce the leading order result by about 20~\\%.
Bezerra, V. B.; Klimchitskaya, G. L.; Mostepanenko, V. M.; Romero, C.
2016-08-01
We propose an experiment for measuring the effective Casimir pressure between two parallel silicon carbide (SiC) plates with aligned nuclear spins. The prospective constraints on an axion-neutron coupling constant for both hadronic and grand unified theory (GUT) axions are calculated using the process of one-axion exchange. For this purpose, a general expression for the additional pressure arising between two polarized plates due to the exchange of one axion between their constituent fermions is derived. We demonstrate that only the polarization component perpendicular to the plates contributes to the pressure. The obtained pressure can be both repulsive and attractive depending on whether the polarizations of both plates are unidirectional or directed in opposite directions. It is shown that although the constraints on an axion-electron coupling obtained in the case of magnetized plates are not competitive, the constraints on an axion-neutron coupling found for plates with polarized nuclear spins are of the same order of magnitude as those obtained previously for the GUT axions alone using the process of two-axion exchange. The proposed experiment allows us also to strengthen the presently known constraints on the axion-neutron coupling constants of GUT axions by using both processes of one- and two-axion exchange.
Strong decay widths and coupling constants of recent charm meson states
Energy Technology Data Exchange (ETDEWEB)
Batra, Meenakshi; Upadhayay, Alka [Thapar University, School of Physics and Material Science, Patiala (India)
2015-07-15
Open charm hadrons with strange and non-strange mesons have been discovered in recent years. We study the spectra of several newly observed resonances by different collaborations like BaBar (del Amo Sanchez et al., Phys Rev D 82:111101, 2010) and LHCb (Aaij et al. [LHCb Collaboration], J High Energy Phys 1309:145, 2013) etc. Using an effective Lagrangian approach based on heavy quark symmetry and chiral dynamics, we explore the strong decay widths and branching ratios of various resonances and suggest their J{sup p} values. We try to fit the experimental data to find the coupling constants involved in the strong decays through pseudo-scalar mesons. The present work also discusses the possible spin-parity assignments of recently observed states by the LHCb Collaboration. The tentative assignment of the newly discovered state D{sub J}{sup *}(3000) can be by natural parity states (0{sup +},1{sup -},2{sup +},3{sup -},..), while D{sub J}(3000) can be identified with unnatural parity states like (0{sup +},1{sup -},2{sup +},3{sup -},..). Therefore, the missing doublets 2S, 2D, 1F, 2P, and 3S can be thought of as filled up with these states. We study the two-body strong decay widths and branching ratios of missing doublets and plot the branching ratios vs. the mass of the decaying particle. These plots are used to thoroughly analyze all assignments to D{sub J}(3000) and various possibilities for the J{sup p} values. (orig.)
Bezerra, V B; Mostepanenko, V M; Romero, C
2016-01-01
We propose an experiment for measuring the effective Casimir pressure between two parallel SiC plates with aligned nuclear spins. The prospective constraints on an axion-neutron coupling constant for both hadronic and GUT axions are calculated using the process of one-axion exchange. For this purpose, a general expression for the additional pressure arising between two polarized plates due to the exchange of one axion between their constituent fermions is derived. We demonstrate that only the polarization component perpendicular to the plates contribute to the pressure. The obtained pressure can be both repulsive and attractive depending on whether the polarizations of both plates are unidirectional or directed in opposite directions. It is shown that although the constraints on an axion-electron coupling obtained in the case of magnetized plates are not competitive, the constraints on an axion-neutron coupling found for plates with polarized nuclear spins are of the same order of magnitude of those obtained ...
Energy Technology Data Exchange (ETDEWEB)
Lahiri, A.; Bagchi, B.
1987-07-01
The recent experimental measurement of the ..gamma.. ..-->.. 3..pi.. coupling constant is compared with the prediction of an extended PCAC hypothesis. Consistency is then sought between the ..omega..rho..pi.. coupling constant, as obtained from an analogue of the GT relation for vector mesons, and what is predicted by the low-energy theorems.
Fideles, Bruna; Oliveira, Leonardo B. A.; Colherinhas, Guilherme
2016-01-01
We investigate the nuclear isotropic shielding constants and spin-spin coupling for oxygen and carbons atoms of isomers of tartaric acid in gas phase and in water solutions by Monte Carlo simulation and quantum mechanics calculations using the GIAO-B3LYP approach. Solute polarization effects are included iteratively and play an important role in the quantitative determination of shielding constants. Our MP2/aug-cc-pVTZ results show substantial increases of the dipole moment in solution as compared with the gas phase results (61-221%). The solvent effects on the σ(13O) values are in general small. More appreciable solvent effects can be seen on the σ(17O) and J(Csbnd O).
Fideles, Bruna; Colherinhas, Guilherme
2015-01-01
We investigate the nuclear isotropic shielding constants and spin-spin coupling for oxygen and carbons atoms of isomers of tartaric acid in gas phase and water solutions by Monte Carlo simulation and quantum mechanics calculations using the GIAO-B3LYP approach. Solute polarization effects are included iteratively and play an important role in the quantitative determination of shielding constants. Our MP2/aug-cc-pVTZ results show substantial increases of the dipole moment in solution as compared with the gas phase results (61-221%). The solvent effects on the {\\sigma}(13C) [J(C-C)] values are in general small. More appreciable solvent effects can be seen on the {\\sigma}(17O) and J(C-O).
J(Si,H) Coupling Constants of Activated Si-H Bonds.
Meixner, Petra; Batke, Kilian; Fischer, Andreas; Schmitz, Dominik; Eickerling, Georg; Kalter, Marcel; Ruhland, Klaus; Eichele, Klaus; Barquera-Lozada, José E; Casati, Nicola P M; Montisci, Fabio; Macchi, Piero; Scherer, Wolfgang
2017-09-18
We outline in this combined experimental and theoretical NMR study that sign and magnitude of J(Si,H) coupling constants provide reliable indicators to evaluate the extent of the oxidative addition of Si-H bonds in hydrosilane complexes. In combination with experimental electron density studies and MO analyses a simple structure-property relationship emerges: positive J(Si,H) coupling constants are observed in cases where M → L π-back-donation (M = transition metal; L = hydrosilane ligand) dominates. The corresponding complexes are located close to the terminus of the respective oxidative addition trajectory. In contrast negative J(Si,H) values signal the predominance of significant covalent Si-H interactions and the according complexes reside at an earlier stage of the oxidative addition reaction pathway. Hence, in nonclassical hydrosilane complexes such as Cp2Ti(PMe3)(HSiMe3-nCln) (with n = 1-3) the sign of J(Si,H) changes from minus to plus with increasing number of chloro substituents n and maps the rising degree of oxidative addition. Accordingly, the sign and magnitude of J(Si,H) coupling constants can be employed to identify and characterize nonclassical hydrosilane species also in solution. These NMR studies might therefore help to reveal the salient control parameters of the Si-H bond activation process in transition-metal hydrosilane complexes which represent key intermediates for numerous metal-catalyzed Si-H bond activation processes. Furthermore, experimental high-resolution and high-pressure X-ray diffraction studies were undertaken to explore the close relationship between the topology of the electron density displayed by the η(2)(Si-H)M units and their respective J(Si,H) couplings.
Gräfenstein, Jürgen; Tuttle, Tell; Cremer, Dieter
2004-06-01
The theory of the J-OC-PSP (decomposition of J into orbital contributions using orbital currents and partial spin polarization) method is derived to distinguish between the role of active, passive, and frozen orbitals on the nuclear magnetic resonance (NMR) spin-spin coupling mechanism. Application of J-OC-PSP to the NMR spin-spin coupling constants of ethylene, which are calculated using coupled perturbed density functional theory in connection with the B3LYP hybrid functional and a [7s,6p,2d/4s,2p] basis set, reveal that the well-known pi mechanism for Fermi contact (FC) spin coupling is based on passive pi orbital contributions. The pi orbitals contribute to the spin polarization of the sigma orbitals at the coupling nuclei by mediating spin information between sigma orbitals (spin-transport mechanism) or by increasing the spin information of a sigma orbital by an echo effect. The calculated FC(pi) value of the SSCC (1)J(CC) of ethylene is 4.5 Hz and by this clearly smaller than previously assumed.
2JHH-resolved HSQC: Exclusive determination of geminal proton-proton coupling constants
Marcó, Núria; Nolis, Pau; Gil, Roberto R.; Parella, Teodor
2017-09-01
The measurement of two-bond proton-proton coupling constants (2JHH) in prochiral CH2 groups from the F2 dimension of 2D spectra is not easy due to the usual presence of complex multiplet J patterns, line broadening effects and strong coupling artifacts. These drawbacks are particularly pronounced and frequent in AB spin systems, as those normally exhibited by the pair of diastereotopic CH2 protons. Here, a novel 2JHH-resolved HSQC experiment for the exclusive and accurate determination of the magnitude of 2JHH from the doublet displayed along the highly-resolved indirect F1 dimension is described. A pragmatic 2JHH NMR profile affords a fast overview of the full range of existing 2JHH values. In addition, a 2JHH/δ(13C)-scaled version proves to be an efficient solution when severe signal overlapping complicate a rigorous analysis. The performance of the method is compared with other current techniques and illustrated by the determination of challenging residual dipolar 2DHH coupling constants of small molecules dissolved in weakly orienting media.
A Polynomial Optimization Approach to Constant Rebalanced Portfolio Selection
Takano, Y.; Sotirov, R.
2010-01-01
We address the multi-period portfolio optimization problem with the constant rebalancing strategy. This problem is formulated as a polynomial optimization problem (POP) by using a mean-variance criterion. In order to solve the POPs of high degree, we develop a cutting-plane algorithm based on semide
DEFF Research Database (Denmark)
Faber, Rasmus; Sauer, Stephan P. A.
2012-01-01
The vicinal indirect nuclear spin-spin coupling constant (SSCC) between the two ¿uorine atoms in di¿uoroethyne has been reinvestigated. This coupling has previously proved dif¿cult to calculate accurately. In this study we have therefore systematically investigated the dependence of this coupling...
Jet production from the perturbative QCD pomeron with a running coupling constant
Braun, M; Braun, Mikhail; Vacca, Gian Paolo
1997-01-01
An analysis of minijet production from the hard pomeron with a running coupling constant is performed. Two supercritical pomerons found in the numerical study are taken into account. The calculated inclusive jet production rate is finite at small $k_{\\bot}$ and behaves like $1/k^{-4}_{\\bot}$ at high $k_{\\bot}$ modulo factors coming from logarithmic terms. The average $k_{\\bot}$ is found to be very large ($\\sim 10-13 GeV/c$) and practically independent of energy. This is interpreted as an indication that at present energies we are still far from the asymptotics and that, apart from supercritical pomerons, other states contribute significantly.
Measurement of hyperfine coupling constants of muoniated radicals in small molecule semiconductors
Schulz, L.; Wang, K.; Willis, M.; Nuccio, L.; Murahari, P.; Zhang, S.; Pratt, F. L.; Lord, J. S.; Morley, N. A.; Bernhard, C.; Drew, A. J.
2014-12-01
We report the hyperfine coupling constants of muoniated radicals formed in a number of organic semiconductors, via transverse field measurements taken in the Paschen Back limit, and compare the results to avoided level crossing resonances. Five muoniated radicals are found in tetracene, despite there only being three potential non-equivalent bonding sites, and we suggest that this might be down to crystal packing effects. For 6,13-bis(triisopropylsilylethynyl) pentacene and 6,13-bis(trimethlsilylethynyl)-pentacene, we demonstrate that the transverse field data supports the previously published avoided level crossing resonances.
Constant delivery temperature solar water heater - an integrated approach
Energy Technology Data Exchange (ETDEWEB)
Kumar, S. [C.A.S. Indian Institute of Technology, New Delhi (India); Kumar, N. [D.C.E. Muzaffarpur Institute of Technology, Bihar (India)
1997-05-01
An integrated model of a constant delivery temperature solar water heat-cum-active regenerative distillation system has been developed. The water used for the regenerative effect in the distiller of the proposed system is subsequently fed to the basin-cum-storage tank of the still through the heat exchanger (connected to the collector). The model varies the water mass flow rate in order to maintain a constant outlet temperature. With minor modifications in the solar water heater, the extra energy stored in the water mass due to non-utilization of capacity and/or non-linear utilization of capacity can be efficiently utilized for distillation purposes. In this process, the latent heat of vaporization is used for preheating the inlet water supply to the heat exchanger. The effect of insulation on maintaining the hot water temperature and distillate output is also presented. (Author)
Numerical studies of the ABJM theory for arbitrary N at arbitrary coupling constant
Hanada, Masanori; Honma, Yoshinori; Nishimura, Jun; Shiba, Shotaro; Yoshida, Yutaka
2012-01-01
We show that the ABJM theory, which is a N=6 superconformal U(N)\\times U(N) Chern-Simons gauge theory, can be studied for arbitrary N at arbitrary coupling constant by applying a simple Monte Carlo method to the matrix model that can be derived from the theory by using the localization technique. This opens up the possibility of probing the quantum aspects of M-theory and testing the AdS_4/CFT_3 duality at the quantum level. Here we calculate the free energy, and confirm the N^{3/2} scaling in the M-theory limit predicted from the gravity side. We also find that the previously proposed analytical formula needs to be corrected by an additional term at each order of the string coupling expansion. The method can be easily generalized to the calculations of BPS operators and to other theories that reduce to matrix models.
Transport in a gravity dual with a varying gravitational coupling constant
García-García, Antonio M.; Loureiro, Bruno; Romero-Bermúdez, Aurelio
2016-10-01
We study asymptotically AdS Brans-Dicke (BD) backgrounds, where the Ricci tensor R is coupled to a scalar in the radial dimension, as effective models of metals with a varying coupling constant. We show that, for translationally invariant backgrounds, the regular part of the dc conductivity σQ deviates from the universal result of Einstein-Maxwell-dilaton (EMD) models. However, the shear viscosity to entropy ratio saturates the Kovtun-Son-Starinets (KSS) bound. Similar results apply to more general f(R) gravity models. In four bulk dimensions we study momentum relaxation induced by gravitational and electromagnetic axion-dependent couplings. For sufficiently strong momentum dissipation induced by the former, a recently proposed bound on the dc conductivity σ is violated for any finite electromagnetic axion coupling. Interestingly, in more than four bulk dimensions, the dc conductivity for strong momentum relaxation decreases with temperature in the low temperature limit. In line with other gravity backgrounds with momentum relaxation, the shear viscosity to entropy ratio is always lower than the KSS bound. The numerical computation of the optical conductivity reveals a linear growth with the frequency in the limit of low temperature, low frequency and large momentum relaxation. We have also shown that the module and argument of the optical conductivity for intermediate frequencies are not consistent with cuprates' experimental results, even assuming several channel of momentum relaxation.
Energy Technology Data Exchange (ETDEWEB)
Villar, Jose Daniel Figueroa [Instituto Militar de Engenharia (IME), Rio de Janeiro, RJ (Brazil). Inst. de Quimica
1995-12-31
The element fluorine is extremely important in medicinal chemistry. In order to research the possible molecular alterations introduced for the substitution of hydrogen for fluorine, the study of {sup 19} F-{sup 13} C coupling constants is necessary. In this work, ortho- and para-fluorine-substituted benzaldehydes and some other aromatic fluoro compounds were studied using {sup 1} H, {sup 13} C and {sup 19} F NMR. The long range C-F coupling constants were measured from the PND spectra and compared with the long range values of H-C coupling constants, so as to, at first, determine their importance in conformational analysis 5 refs., 2 figs., 3 tabs.
Wang, Yueming; Liu, Bin; Lian, Jinling; Liang, Jiuqing
2012-04-23
We proposed a scheme for detecting the atom-field coupling constant in the Dicke superradiation regime based on a hybrid cavity optomechanical system assisted by an atomic gas. The critical behavior of the Dicke model was obtained analytically using the spin-coherent-state representation. Without regard to the dynamics of cavity field an analytical formula of one-to-one correspondence between movable mirror's steady position and atom-field coupling constant for a given number of atoms is obtained. Thus the atom-field coupling constant can be probed by measuring the movable mirror's steady position, which is another effect of the cavity optomechanics. © 2012 Optical Society of America
Directory of Open Access Journals (Sweden)
Castro C.
2005-07-01
Full Text Available By recurring to Geometric Probability methods, it is shown that the coupling constants, αEM; αW; αC associated with Electromagnetism, Weak and the Strong (color force are given by the ratios of the ratios of the measures of the Shilov boundaries Q2=S1×RP1; Q3=S2×RP1; S5, respectively, with respect to the ratios of the measures μ[Q5]/μN[Q5] associated with the 5D conformally compactified real Minkowski spacetime ˉ M5 that has the same topology as the Shilov boundary Q5 of the 5 complex-dimensional poly-disc D5. The homogeneous symmetric complex domain D5=SO(5,2/SO(5×SO(2 corresponds to the conformal relativistic curved 10 real-dimensional phase space H10 associated with a particle moving in the 5D Anti de Sitter space AdS5. The geometric coupling constant associated to the gravitational force can also be obtained from the ratios of the measures involving Shilov boundaries. We also review our derivation of the observed vacuum energy density based on the geometry of de Sitter (Anti de Sitter spaces.
Energy Technology Data Exchange (ETDEWEB)
Cho, Daeheum; Ko, Kyoung Chul; Lee, Jin Yong, E-mail: jinylee@skku.edu [Department of Chemistry, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of); Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Nakai, Hiromi, E-mail: nakai@waseda.jp [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); CREST, Japan Science and Technology Agency, Tokyo 102-0075 (Japan); Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan)
2015-01-14
The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH and HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.
Determination of the pion-nucleon coupling constant and scattering lengths
Ericson, Torleif Eric Oskar; Thomas, A W
2002-01-01
We critically evaluate the isovector GMO sum rule for forward pion-nucleon scattering using the recent precision measurements of negatively charged pion-proton and pion-deuteron scattering lengths from pionic atoms. We deduce the charged-pion-nucleon coupling constant, with careful attention to systematic and statistical uncertainties. This determination gives, directly from data a pseudoscalar coupling constant of 14.17+-0.05(statistical)+-0.19(systematic) or a pseudovector one of 0.0786(11). This value is intermediate between that of indirect methods and the direct determination from backward neutron-proton differential scattering cross sections. We also use the pionic atom data to deduce the coherent symmetric and antisymmetric sums of the negatively charged pion-proton and pion-neutron scattering lengths with high precision. The symmetric sum gives 0.0017+-0.0002(statistical)+-0.0008 (systematic) and the antisymmetric one 0.0900+-0.0003(statistical)+-0.0013(systematic), both in units of inverse charged pi...
How Precisely can we Determine the $\\piNN$ Coupling Constant from the Isovector GMO Sum Rule?
Loiseau, B; Thomas, A W
1999-01-01
The isovector GMO sum rule for zero energy forward pion-nucleon scattering iscritically studied to obtain the charged pion-nucleon coupling constant usingthe precise negatively charged pion-proton and pion-deuteron scattering lengthsdeduced recently from pionic atom experiments. This direct determination leadsto a pseudoscalar charged pion-nucleon coupling constant of 14.23 +- 0.09(statistic) +- 0.17 (systematic). We obtain also accurate values for thepion-nucleon scattering lengths.
Solar System motions and the cosmological constant: a new approach
Iorio, Lorenzo
2007-01-01
In this paper we use the corrections to the Newton-Einstein secular precessions of the perihelia of some planets (Mercury, Earth, Mars, Jupiter, Saturn) of the Solar System, phenomenologically estimated as solve-for parameters by the Russian astronomer E.V. Pitjeva in a global fit of almost one century of data with the EPM2004 ephemerides, in order to put on the test the expression for the perihelion precession induced by an uniform cosmological constant $\\Lambda$ in the Schwarzschild-de Sitter (or Kottler) space-time. We compare such an extra-rate to the estimated corrections to the planetary perihelion precessions by taking their ratio for different pairs of planets instead of using one perihelion at a time for each planet separately, as done so far in literature. The answer is neatly negative, even by further re-scaling by a factor 10 (and even 100 for Saturn) the errors in the estimated extra-precessions of the perihelia released by Pitjeva. However, caution is advised because it would be relevant to repe...
Blossier, B; Brinet, M; De Soto, F; Du, X; Gravina, M; Liu, Z; Morenas, V; Pène, O; Petrov, K; Rodríguez-Quintero, J
2011-01-01
We study RI/MOM renormalization constants of bilinear quark operators for $N_f=4$ and the strong coupling constant for $N_f=2+1+1$ using Wilson twisted-mass fermions. We use the "egalitarian" method to remove H(4) hypercubic artifacts non-perturbatively, which enables us to study physical quantities in a wide range of momenta. We then apply OPE in studying the running behavior of $Z_q$ and $\\alpha_s$, from which we are able to extract the Landau gauge dimension-two gluon condensate $$ which is of phenomenological interest.
Nikitina, M A
2016-01-01
Renormalized coupling constants g_{2k} that enter the critical equation of state and determine nonlinear susceptibilities of the system possess universal values g*_{2k} at the Curie point. They are calculated, along with the ratios R_{2k} = g_{2k}/g_4^{k-1}, for the three-dimensional scalar \\lambda\\phi^4 field theory within the pseudo-\\epsilon-expansion approach. Pseudo-\\epsilon-expansions for g*_6, g*_8, R*_6, and R*_8 are derived in the five-loop approximation, numerical estimates are presented for R*_6 and R*_8. The higher-order coefficients of the pseudo-\\epsilon-expansions for the sextic coupling are so small that simple Pade approximants turn out to be sufficient to yield very good numerical results. Their use gives R*_6 = 1.650 while the most recent lattice estimate is R*_6 = 1.649(2). For the octic coupling pseudo-\\epsilon-expansions are less favorable from the numerical point of view. Nevertheless, Pade-Borel resummation leads in this case to R*_8 = 0.890, the number differing only slightly from the ...
Determination of the hyperfine coupling constant of cesium 7S1/2 state
Yang, Guang; Yang, Baodong; Wang, Junmin
2016-01-01
We report the hyperfine splitting (HFS) measurement of cesium (Cs) 7S1/2 state by optical-optical double-resonance spectroscopy in the 6S1/2-6P3/2-7S1/2 (852 nm + 1470 nm) ladder-type system. The HFS frequency calibration is performed by employing a phase-type waveguide electro-optic modulator together with a stable confocal Fabry-Perot cavity. From the measured HFS between F"= 3 and F"= 4 manifolds of Cs 7S1/2 state [HFS = 2183.273(37) MHz], we have determined the magnetic dipole hyperfine coupling constant [A = 545.818(09) MHz], which is in good agreement with the previous work but much more accurate.
Hyperon puzzle and the RMF model with scaled hadron masses and coupling constants
Kolomeitsev, E. E.; Maslov, K. A.; Voskresensky, D. N.
2016-01-01
The equation of state of cold baryonic matter is studied within a relativistic mean-field model with hadron masses and coupling constants depending on a scalar field. We demonstrate that if the effective nucleon mass stops to decrease with a density increase at densities n > n*> n0, where n0 is the nuclear saturation density, the equation of state stiffens for these densities and the limiting neutron star mass increases. The stabilization of the nucleon mass can be realised if in the equation of motion for the scalar mean-field there appear a term sharply varying in a narrow vicinity of the field value corresponding to the density n*. We show several possible realizations of this mechanism getting sufficiently stiff equations of state. The appearance of hyperons in dense neutron star interiors is accounted for. The obtained equations of state remain sufficiently stiff if the reduction of the ϕ meson mass is incorporated. Thereby, the hyperon puzzle can be resolved.
The derivation of the coupling constant in the new Self Creation Cosmology
Barber, G A
2003-01-01
It has been shown that the new Self Creation Cosmology theory predicts a universe with a total density parameter of one third yet spatially flat, which would appear to accelerate in its expansion. Although requiring a moderate amount of 'cold dark matter' the theory does not have to invoke the hypotheses of inflation, 'dark energy', 'quintessence' or a cosmological constant (dynamical or otherwise) to explain observed cosmological features. The theory also offers an explanation for the observed anomalous Pioneer spacecraft acceleration, an observed spin-up of the Earth and an problematic variation of G observed from analysis of the evolution of planetary longitudes. It predicts identical results as General Relativity in standard experimental tests but three definitive experiments do exist to falsify the theory. In order to match the predictions of General Relativity, and observations in the standard tests, the new theory requires the Brans Dicke omega parameter that couples the scalar field to matter to be -3...
Ericson, Torleif Eric Oskar; Thomas, A W
2000-01-01
We critically evaluate the isovector GMO sumrule for the charged $\\pi N N$ coupling constant using recent precision data from $\\pi ^-$p and $\\pi^-$d atoms and with careful attention to systematic errors. From the $\\pi ^-$d scattering length we deduce the pion-proton scattering lengths ${1/2}(a_{\\pi ^-p}+a_{\\pi ^-n})=(-20\\pm 6$(statistic)$ \\pm 10$ (systematic))~$\\cdot 10^{-4}m_{\\pi_c}^{-1}$ and ${1/2}(a_{\\pi ^-p}-a_{\\pi ^-n})=(903 \\pm 14)\\cdot 10^{-4}m_{\\pi_c}^{-1}$. From this a direct evaluation gives $g^2_c(GMO) =14.20\\pm 0.07$(statistic)$\\pm 0.13$(systematic) or $f^2_c= 0.0786\\pm 0.0008$.
Latif, Iqbal A; Hansda, Shekhar; Datta, Sambhu N
2012-08-23
The Schlenk diradical has been known since 1915. After a detailed experimental work by Rajca, its magnetic nature has remained more or less unexplored. We have investigated by quantum chemical calculations the nature of magnetic coupling in 11 substituted Schlenk diradicals. Substitution has been considered at the fifth carbon atom of the meta-phenylene moiety. The UB3LYP method has been used to study 12 diradicals including the original one. The 6-311G(d,p) basis set has been employed for optimization of molecular geometry in both singlet and triplet states for each species. The singlet optimization has led to the optimization of the broken-symmetry structure for 10 species including the unsubstituted one. This development makes it possible to carry out further broken symmetry calculations in two ways. The triplet calculation has been done using 6-311++G(d,p) basis set and the optimized triplet geometry in both procedures. The broken symmetry calculations have used the optimized geometries of either the triplet states or the broken symmetry solutions. The first method leads to the prediction of electron paramagnetic resonance (EPR) compatible magnetic exchange coupling constant (J) in the range 517-617 cm(-1). A direct optimization of the broken symmetry geometry gives rise to a lower estimate of J, in the range of 411-525 cm(-1) and compatible with macroscopic Curie studies. The calculated J for the unsubstituted Schlenk diradical is 512 cm(-1) that can be compared with 455 cm(-1) estimated by Rajca. In both cases, introduction of groups with +M and +I effects (Ingold's notation) decreases the J value from that for the unsubstituted Schlenk diradical while -I and -M groups at the same position increases J. These trends have been explained in terms of Hammett constants, atomic spin densities, and dihedral angles.
Forbidden nonunique β decays and effective values of weak coupling constants
Haaranen, M.; Srivastava, P. C.; Suhonen, J.
2016-03-01
Forbidden nonunique β decays feature shape functions that are complicated combinations of different nuclear matrix elements and phase-space factors. Furthermore, they depend in a very nontrivial way on the values of the weak coupling constants, gV for the vector part and gA for the axial-vector part. In this work we include also the usually omitted second-order terms in the shape functions to see their effect on the computed decay half-lives and electron spectra (β spectra). As examples we study the fourth-forbidden nonunique ground-state-to-ground-state β- decay branches of 113Cd and 115In using the microscopic quasiparticle-phonon model and the nuclear shell model. A striking new feature that is reported in this paper is that the calculated shape of the β spectrum is quite sensitive to the values of gV and gA and hence comparison of the calculated with the measured spectrum shape opens a way to determine the values of these coupling constants. This article is designed to show the power of this comparison, coined spectrum-shape method (SSM), by studying the two exemplary β transitions within two different nuclear-structure frameworks. While the SSM seems to confine the gV values close to the canonical value gV=1.0 , the values of gA extracted from the half-life data and by the SSM emerge contradictory in the present calculations. This calls for improved nuclear-structure calculations and more measured data to systematically employ SSM for determination of the effective value of gA in the future.
Universal effective coupling constant ratios of 3D scalar ϕ4 field theory and pseudo-ɛ expansion
Sokolov, A. I.; Nikitina, M. A.; Kudlis, A.
2016-10-01
The ratios R2k = g2k/gk - 14 of renormalized coupling constants g2k entering the small-field equation of state approach universal values R*2k at criticality. They are calculated for the three-dimensional λϕ4 field theory within the pseudo-ɛ expansion approach. Pseudo-ɛ expansions for R*6, R*8, R*10 are derived in the five-loop approximation, numerical estimates are obtained with a help of the Padé-Borel-Leroy resummation technique. Its use gives R*6 = 1.6488, the number which perfectly agrees with the most recent lattice result R*6 = 1.649. For the octic coupling the pseudo-ɛ expansion is less favorable numerically. Nevertheless the Padé-Borel-Leroy resummation leads to the estimate R*8 = 0.890 close to the values R*8 = 0.87, R*8 = 0.857 extracted from the lattice and field-theoretical calculations. The pseudo-ɛ expansion for R*10 turns out to have big and rapidly increasing coefficients. This makes correspondent estimates strongly dependent on the Borel-Leroy shift parameter b and prevents proper evaluation of R*10
Universal effective coupling constant ratios of 3D scalar ϕ4 field theory and pseudo-ϵ expansion
Directory of Open Access Journals (Sweden)
Sokolov A. I.
2016-01-01
Full Text Available The ratios R2k = g2k/gk − 14 of renormalized coupling constants g2k entering the small-field equation of state approach universal values R*2k at criticality. They are calculated for the three-dimensional λϕ4 field theory within the pseudo-ϵ expansion approach. Pseudo-ϵ expansions for R*6, R*8, R*10 are derived in the five-loop approximation, numerical estimates are obtained with a help of the Padé–Borel–Leroy resummation technique. Its use gives R*6 = 1.6488, the number which perfectly agrees with the most recent lattice result R*6 = 1.649. For the octic coupling the pseudo-ϵ expansion is less favorable numerically. Nevertheless the Padé–Borel–Leroy resummation leads to the estimate R*8 = 0.890 close to the values R*8 = 0.87, R*8 = 0.857 extracted from the lattice and field-theoretical calculations. The pseudo-ϵ expansion for R*10 turns out to have big and rapidly increasing coefficients. This makes correspondent estimates strongly dependent on the Borel–Leroy shift parameter b and prevents proper evaluation of R*10
DEFF Research Database (Denmark)
Rusakov, Yury Yu; Krivdin, Leonid B.; Østerstrøm, Freja From;
2013-01-01
This paper documents a very first example of a high-level correlated calculation of spin-spin coupling constants involving tellurium taking into account relativistic effects, vibrational corrections and solvent effects for the medium sized organotellurium molecules. The 125Te-1H spin-spin coupling...... of spin-spin coupling constants involving tellurium, was developed. The SOPPA methods show much better performance as compared to 15 those of DFT, if relativistic effects calculated within the ZORA scheme are taken into account. Vibrational and solvent corrections are next to negligible, while...
Teale, Andrew M; Lutnæs, Ola B; Helgaker, Trygve; Tozer, David J; Gauss, Jürgen
2013-01-14
Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the calculated coupled-cluster constants is established by a careful comparison with experimental data, taking into account zero-point vibrational corrections. Coupled-cluster basis-set convergence is analyzed and extrapolation techniques are employed to estimate basis-set-limit quantities, thereby establishing an accurate benchmark data set. Together with the set provided for rotational g-tensors and magnetizabilities in our previous work [O. B. Lutnæs, A. M. Teale, T. Helgaker, D. J. Tozer, K. Ruud, and J. Gauss, J. Chem. Phys. 131, 144104 (2009)], it provides a substantial source of consistently calculated high-accuracy data on second-order magnetic response properties. The utility of this benchmark data set is demonstrated by examining a wide variety of Kohn-Sham exchange-correlation functionals for the calculation of these properties. None of the existing approximate functionals provide an accuracy competitive with that provided by CCSD or CCSD(T) theory. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of Kohn-Sham calculations constrained to give the same electronic density. Routes to future improvements are discussed in light of this comparison.
DEFF Research Database (Denmark)
Kjaerulff, Louise; Benie, Andrew J.; Hoeck, Casper
2016-01-01
A novel method, Spin-State-Selective (S3) HMBC, for accurate measurement of homonuclear coupling constants is introduced. As characteristic for S3 techniques, S3 HMBC yields independent subspectra corresponding to particular passive spin states and thus allows determination of coupling constants ...... are demonstrated by an application to strychnine where thirteen JHH coupling constants not previously reported could be measured....
DEFF Research Database (Denmark)
Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.
2015-01-01
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCC), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections......-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated...... to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states....
Xiao, Boqi; Tu, Xing; Ren, Wen; Wang, Zongchi
2015-06-01
In this study, the analytical expressions for the hydraulic permeability and Kozeny-Carman (KC) constant of porous nanofibers are derived based on fractal theory. In the present approach, the permeability is explicitly related to the porosity and the area fractal dimensions of porous nanofibers. The proposed fractal models for KC constant is also found to be a function of the microstructural parameters (porosity, area fractal dimensions). Besides, the present model clearly indicates that KC constant is not a constant and increases with porosity. However, KC constant is close to a constant value which is 18 for ϕ > 0.8. Every parameter of the proposed formulas of calculating permeability and KC constant has clear physical meaning. The model predictions are compared with the existing experimental data, and fair agreement between the model predictions and experimental data is found for different porosities.
A new combinatorial approach to the construction of constant composition codes
Institute of Scientific and Technical Information of China (English)
2008-01-01
Constant composition codes(CCCs)are a new generalization of binary constant weight codes and have attracted recent interest due to their numerous applications. In this paper, a new combinatorial approach to the construction of CCCs is proposed, and used to establish new optimal CCCs.
DEFF Research Database (Denmark)
Faber, Rasmus; Sauer, Stephan P. A.
2015-01-01
are in the order of 5 Hz for the one-bond carbon-hydrogen couplings and about 1 Hz or smaller for the other couplings apart from the one-bond carbon-carbon coupling (11 Hz) and the twobond carbon-hydrogen coupling (4 Hz) in ethyne. However, not for all couplings lead the inclusion of zero-point vibrational...
Determination of the hyperfine coupling constant of the cesium 7S1/2 state
Yang, Guang; Wang, Jie; Yang, Baodong; Wang, Junmin
2016-08-01
We report the hyperfine splitting (HFS) measurement of the cesium (Cs) 7S1/2 state by optical-optical double-resonance spectroscopy with the Cs 6S1/2-6P3/2-7S1/2 (852 nm + 1470 nm) ladder-type system. The HFS frequency calibration is performed by employing a phase-type waveguide electro-optic modulator together with a stable confocal Fabry-Perot cavity. From the measured HFS between the F″ = 3 and F″ = 4 manifolds of the Cs 7S1/2 state (HFS = 2183.273 ± 0.062 MHz), we have determined the magnetic dipole hyperfine coupling constant (A = 545.818 ± 0.016 MHz), which is in good agreement with the previous work but much more precise.
The quasi-magnetic-hysteresis behavior of polydisperse ferrofluids with small coupling constant
Energy Technology Data Exchange (ETDEWEB)
Li Jian, E-mail: aizhong@swu.edu.cn [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); Lin Yueqiang; Liu Xiaodong; Lin Lihua; Zhang Qingmei; Fu Jun; Chen Longlong [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); Li Decai [School of Mechanical and Control Engineering, Beijing Jiaotong University, Beijing 100044 (China)
2012-12-15
The magnetization behaviors of ferrofluids based on {gamma}-Fe{sub 2}O{sub 3}/Ni{sub 2}O{sub 3} composite nanoparticles of size about 11 nm have been investigated. The dipole coupling constant {lambda} of these particles is so small (0.43) that they cannot form aggregates through magnetic interaction alone. Experimental results have shown that for a polydisperse ferrofluid with a particle volume fraction of {phi}{sub V}=2.4%, the magnetization curve exhibits quasi-magnetic-hysteresis behavior, i.e., the demagnetization curve lies above the magnetization curve in a high field. However, for a more dilute {gamma}-Fe{sub 2}O{sub 3}/Ni{sub 2}O{sub 3} ferrofluid with {phi}{sub V}=0.94%, the magnetization curve does not show such behavior. According to the bidisperse model for polydisperse ferrofluids, these magnetization behaviors may be attributed to field-induced effects of self-assembled pre-existing chain-like aggregates. For such pre-existing chain-like aggregates, the orientation of the moments inside the particles is not co-linear, so that during the magnetization and demagnetization processes, their apparent magnetizations at the high-field limit are different. As a consequence, the magnetization curve of the ferrofluid with {phi}{sub V}=2.4% displays quasi-magnetic-hysteresis.
Measurement of jet production with the ATLAS detector and extraction of the strong coupling constant
Sawyer, Lee; The ATLAS collaboration
2017-01-01
The production of jets at hadron colliders provides a stringent test of perturbative QCD at the highest energies. The process can also be used to probe the gluon density function of the proton. Specific topologies can be used to extract the strong coupling constant. The ATLAS collaboration has recently measured the inclusive jet production cross section in data collected at a center-of-mass energy of 8TeV and 13TeV. The measurements have been performed differentially in jet rapidity and transverse momentum. The collaboration also presents a first measurement of the di-jet cross section at a center-of-mass energy of 13TeV as a function of the di-jet mass and rapidity. The results have been compared with state-of-the-art theory predictions at NLO in pQCD, interfaced with different parton distribution functions and can be used to constrain the proton structure. We also present new measurements of transverse energy-energy correlations (TEEC) and their associated asymmetries (ATEEC) in multi-jet events at a center...
NMR spin-spin coupling constants in polymethine dyes as polarity indicators.
Murugan, N Arul; Aidas, Kestutis; Kongsted, Jacob; Rinkevicius, Zilvinas; Ågren, Hans
2012-09-10
Herein, we explore the use of spin-spin coupling constants (SSCCs) in merocyanine (MCYNE) dyes as indicators of polarity. For this purpose, we use Car-Parrinello hybrid quantum mechanics/molecular mechanics (QM/MM) to determine the structures of MCYNE in solvents of different polarity, followed by computations of the SSCCs by using QM/MM linear-response theory. The molecular geometry of MCYNE switches between neutral, cyanine-like, and zwitterionic depending on the polarity of the solvent. This structural variation is clearly reflected in the proton SSCCs in the polymethine backbone, which are highly sensitive to the dielectric nature of the environment; this mechanism can be used as a "polarity indicator" for different microenvironments. This result is highlighted by computing the SSCCs of the MCYNE probe in the cavity of the beta-lactoglobulin protein. The computed SSCCs clearly indicate a non-polar hydrophobic dielectric nature of this cavity. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Hyperon puzzle and the RMF model with scaled hadron masses and coupling constants
Kolomeitsev, E E; Voskresensky, D N
2015-01-01
The equation of state of cold baryonic matter is studied within a relativistic mean-field model with hadron masses and coupling constants depending on a scalar field. We demonstrate that if the effective nucleon mass stops to decrease with a density increase at densities $n>n_*>n_0$, where $n_0$ is the nuclear saturation density, the equation of state stiffens for these densities and the limiting neutron star mass increases. The stabilization of the nucleon mass can be realised if in the equation of motion for the scalar mean-field there appear a term sharply varying in a narrow vicinity of the field value corresponding to the density $n_*$. We show several possible realizations of this mechanism getting sufficiently stiff equations of state. The appearance of hyperons in dense neutron star interiors is accounted for. The obtained equations of state remain sufficiently stiff if the reduction of the $\\phi$ meson mass is incorporated. Thereby, the hyperon puzzle can be resolved.
On the electroweak contribution to the matching of the strong coupling constant in the SM
Directory of Open Access Journals (Sweden)
A.V. Bednyakov
2015-02-01
Full Text Available The effective renormalizable theory describing electromagnetic and strong interactions of quarks of five light flavors (nf=5 QCD×QED is considered as a low-energy limit of the full Standard Model. Two-loop relation between the running strong coupling constants αs defined in either theories is found by simultaneous decoupling of electroweak gauge and Higgs bosons in addition to the top-quark. The relation potentially allows one to confront “low-energy” determination of αs with a high-energy one with increased accuracy. Numerical impact of new O(αsα terms is studied at the MZ scale. It is shown that the corresponding contribution, although being suppressed with respect to O(αs2 terms, is an order of magnitude larger than the three-loop QCD corrections O(αs3 usually taken into account in four-loop renormalization group evolution of αs. The dependence on the matching scale is also analyzed numerically.
The ATLAS Measurements of Jet Production and the Strong Coupling Constant
Sawyer, Lee; The ATLAS collaboration
2017-01-01
The production of jets at hadron colliders provides a stringent test of perturbative QCD at the highest energies. The process can also be used to probe the gluon density in the parton distribution function of the proton. Specific topologies can be used to extract the strong coupling constant. The ATLAS collaboration has recently measured the inclusive jet production cross section in data collected at a center-of-mass energy of 8 TeV and 13 TeV. The measurements have been performed differentially in jet rapidity and transverse momentum. The collaboration also presents a first measurement of the dijet cross section at a center-of-mass energy of 13 TeV as a function of the dijet invariant mass and rapidity. The results have been compared with state-of-the-art theory predictions at NLO in pQCD, interfaced with different parton distribution functions and can be used to constrain the proton structure. We also present new measurements of transverse energy-energy correlations (TEEC) and their associated asymmetries (...
Energy Technology Data Exchange (ETDEWEB)
Araujo, Vanilse da Silva
1997-12-31
In this work we study the effects of chiral symmetry in the pion-nucleon coupling constant in the context of the linear {sigma}- model. First, we introduce the linear {sigma}-model and we discuss the phenomenological hypothesis of CVC and PCAC. Next, we calculate the coupling constant g+{pi}{sub NN}(q{sup 2}) and the nucleon pionic mean square radius considering the contribution of all the diagrams up to one-loop in the framework of the linear {sigma}-model for different values of the mass of the sigma meson and we compare them with the phenomenological form factors. Finally we make an extension of the linear {sigma}-model that consists of taking into account the mass differences of ions and nucleons into the Lagrangian of the model, to study the change dependence of g{sub {pi}nn} (q{sup 2}) and of the mean square radius. (author) 21 refs., 17 figs., 4 tabs.
Experimental and theoretical investigation of 1J(CC) and (n)J(CC) coupling constants in strychnine.
Williamson, R Thomas; Buevich, Alexei V; Martin, Gary E
2012-10-05
A relatively unexplored and unexploited means of establishing molecular structure, stereochemistry, and probing vicinal bond angles is through the use of long-range (13)C-(13)C coupling constants. The measurement of these multifunctional, diagnostic (3)J(CC) couplings has not been reported on sample amounts viable for the practicing organic chemist. A generalized protocol for the measurement of (1)J(CC) and (3)J(CC) couplings using a 4.6 mg sample of strychnine as a model compound is described, and the utility of DFT calculations for the prediction of these useful molecular descriptors and the congruence of the calculated and experimental data is demonstrated.
Freitas, Matheus P; Bühl, Michael; O'Hagan, David
2012-02-28
1,2-Difluoroethane is widely recognised to adopt a lower energy gauche rather than anti conformation; this gauche effect has its origin in hyperconjugation; however, surprisingly the (1)J(CF) coupling constant is not influenced by hyperconjugation; instead, its magnitude changes with the overall molecular dipole.
Determination of the chiral coupling constants c(3) and c(4) in new pp and np partial-wave analyses
Rentmeester, MCM; Timmermans, RGE; de Swart, JJ
2003-01-01
As a first result of two new partial-wave analyses, one of the pp and another one of the np scattering data below 500 MeV, we report a study of the long-range chiral two-pion exchange interaction which contains the chiral coupling constants c(1), c(3), and c(4). By using as input a theoretical value
Csikor, Ferenc; Hegedüs, P; Piróth, A
1999-01-01
We present a one-loop calculation of the static potential in the SU(2)-Higgs model. The connection to the coupling constant definition used in lattice simulations is clarified. The consequences in comparing lattice simulations and perturbative results for finite temperature applications are explored.
López-Vallejo, Fabian; Fragoso-Serrano, Mabel; Suárez-Ortiz, Gloria Alejandra; Hernández-Rojas, Adriana C; Cerda-García-Rojas, Carlos M; Pereda-Miranda, Rogelio
2011-08-05
A protocol for stereochemical analysis, based on the systematic comparison between theoretical and experimental vicinal (1)H-(1)H NMR coupling constants, was developed and applied to a series of flexible compounds (1-8) derived from the 6-heptenyl-5,6-dihydro-2H-pyran-2-one framework. The method included a broad conformational search, followed by geometry optimization at the DFT B3LYP/DGDZVP level, calculation of the vibrational frequencies, thermochemical parameters, magnetic shielding tensors, and the total NMR spin-spin coupling constants. Three scaling factors, depending on the carbon atom hybridizations, were found for the (1)H-C-C-(1)H vicinal coupling constants: f((sp3)-(sp3)) = 0.910, f((sp3)-(sp2)) = 0.929, and f((sp2)-(sp2))= 0.977. A remarkable correlation between the theoretical (J(pre)) and experimental (1)H-(1)H NMR (J(exp)) coupling constants for spicigerolide (1), a cytotoxic natural product, and some of its synthetic stereoisomers (2-4) demonstrated the predictive value of this approach for the stereochemical assignment of highly flexible compounds containing multiple chiral centers. The stereochemistry of two natural 6-heptenyl-5,6-dihydro-2H-pyran-2-ones (14 and 15) containing diverse functional groups in the heptenyl side chain was also analyzed by application of this combined theoretical and experimental approach, confirming its reliability. Additionally, a geometrical analysis for the conformations of 1-8 revealed that weak hydrogen bonds substantially guide the conformational behavior of the tetraacyloxy-6-heptenyl-2H-pyran-2-ones.
Oprea, Corneliu I.; Rinkevicius, Zilvinas; Vahtras, Olav; Ågren, Hans; Ruud, Kenneth
2005-07-01
This work outlines the calculation of indirect nuclear spin-spin coupling constants with spin-orbit corrections using density functional response theory. The nonrelativistic indirect nuclear spin-spin couplings are evaluated using the linear response method, whereas the relativistic spin-orbit corrections are computed using quadratic response theory. The formalism is applied to the homologous systems H2X (X=O,S,Se,Te) and XH4 (X =C,Si,Ge,Sn,Pb) to calculate the indirect nuclear spin-spin coupling constants between the protons. The results confirm that spin-orbit corrections are important for compounds of the H2X series, for which the electronic structure allows for an efficient coupling between the nuclei mediated by the spin-orbit interaction, whereas in the case of the XH4 series the opposite situation is encountered and the spin-orbit corrections are negligible for all compounds of this series. In addition we analyze the performance of the density functional theory in the calculations of nonrelativistic indirect nuclear spin-spin coupling constants.
Energy Technology Data Exchange (ETDEWEB)
Datta, Dipayan, E-mail: datta.dipayan@gmail.com; Gauss, Jürgen, E-mail: gauss@uni-mainz.de [Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz (Germany)
2015-07-07
We report analytical calculations of isotropic hyperfine-coupling constants in radicals using a spin-adapted open-shell coupled-cluster theory, namely, the unitary group based combinatoric open-shell coupled-cluster (COSCC) approach within the singles and doubles approximation. A scheme for the evaluation of the one-particle spin-density matrix required in these calculations is outlined within the spin-free formulation of the COSCC approach. In this scheme, the one-particle spin-density matrix for an open-shell state with spin S and M{sub S} = + S is expressed in terms of the one- and two-particle spin-free (charge) density matrices obtained from the Lagrangian formulation that is used for calculating the analytic first derivatives of the energy. Benchmark calculations are presented for NO, NCO, CH{sub 2}CN, and two conjugated π-radicals, viz., allyl and 1-pyrrolyl in order to demonstrate the performance of the proposed scheme.
Tuttle, Tell; Kraka, Elfi; Wu, Anan; Cremer, Dieter
2004-04-28
The indirect scalar NMR spin-spin coupling constants across the H-bonds of the protein ubiquitin were calculated, including the Fermi contact, the diamagnetic spin-orbit, the paramagnetic spin-orbit, and the spin dipole term, employing coupled perturbed density functional theory in combination with the B3LYP functional and different basis sets: (9s,5p,1d/5s,1p)[6s,4p,1d/3s,1p] and (11s,7p,2d/5s,1p)[7s,6p,2d/4s,2p]. Four different models based on either the crystal or the aqueous solution structure of ubiquitin were used to describe H-bonding for selected residue pairs of ubiquitin. Calculated and measured 3hJ(NC') coupling constants differ depending on the model used, which is due to the fact that the geometry of ubiquitin is different in the solid state and in aqueous solution. Also, conformational averaging leads to a decrease of the magnitude of the measured 3hJ(NC') constants, which varies locally (larger for -sheets, smaller for -helix). Two different spin-spin coupling mechanisms were identified. While mechanism I transmits spin polarization via an electric field effect, mechanism II involves also electron delocalization from the lone pair of the carbonyl oxygen to the antibonding orbital of the N-H bond. Mechanism I is more important in the crystal structure of ubiquitin, while in aqueous solution, mechanism II plays a larger role. It is possible to set up simple relationships between the spin-spin coupling constants associated with the H bond in proteins and the geometrical features of these bonds. The importance of the 3hJ(NC') and 1J(N-H) constants as descriptors for the H-bond is emphasized.
Rojas, Eduardo; Bashir, Adnan; Raya, Alfredo
2008-01-01
We study the dynamical generation of masses for fundamental fermions in quenched quantum electrodynamics, in the presence of magnetic fields of arbitrary strength, by solving the Schwinger-Dyson equation (SDE) for the fermion self-energy in the rainbow approximation. We employ the Ritus eigenfunction formalism which provides a neat solution to the technical problem of summing over all Landau levels. It is well known that magnetic fields catalyze the generation of fermion mass m for arbitrarily small values of electromagnetic coupling \\alpha. For intense fields it is also well known that m \\propto \\sqrt eB. Our approach allows us to span all regimes of parameters \\alpha and eB. We find that m \\propto \\sqrt eB provided \\alpha is small. However, when \\alpha increases beyond the critical value \\alpha_c which marks the onslaught of dynamical fermion masses in vacuum, we find m \\propto \\Lambda, the cut-off required to regularize the ultraviolet divergences. Our method permits us to verify the results available in l...
Faber, Rasmus; Sauer, Stephan P A
2012-12-21
The vicinal indirect nuclear spin-spin coupling constant (SSCC) between the two fluorine atoms in difluoroethyne has been reinvestigated. This coupling has previously proved to be difficult to calculate accurately. In this study we have therefore systematically investigated the dependence of this coupling on the choice of one-electron basis set, the choice of correlated wave function method and the inclusion of zero-point vibrational and temperature corrections. All terms of the SSCC have been evaluated at the second-order polarization propagator, SOPPA and SOPPA(CCSD), and coupled cluster singles and doubles (CCSD) levels of theory and for the most correlation dependent term, the paramagnetic spin-orbit contribution (PSO), also at the very accurate CC3 level. We find that in order to get results that are well converged with respect to the basis set, one needs to use special SSCC optimized basis sets of at least quadruple zeta quality and with added diffuse functions. Furthermore, the PSO term is not yet converged at the CCSD level as shown by the CC3 calculations. Finally, it is shown that vibrational effects are very important, as they are in this case of the same order of magnitude as the equilibrium geometry value of the coupling constant. Only by using a converged basis set and including both vibrational and higher order correlation effects can we obtain agreement with the experimental value for this coupling.
Sahakyan, Aleksandr B; Shahkhatuni, Aleksan G; Shahkhatuni, Astghik A; Panosyan, Henry A
2008-04-24
Electric field (EF) induced changes of one-bond indirect spin-spin coupling constants are investigated on a wide range of molecules including peptide models. EFs were both externally applied and internally calculated without external EF application by the hybrid density functional theory method. Reliable agreement with experimental data has been obtained for calculated one-bond J-couplings. The role of the EF sign and direction, internal and induced components, hydrogen bonding, internuclear distance and hyperconjugative interactions on the one-bond J-coupling vs EF interconnection is analyzed. A linear dependence of 1J on EF projection along the bond is obtained, if the bound atoms possess different enough electron densities and an EF determined by the electronic polarization exists along the bond. Accentuating the 1JNH couplings as possible EF sensitive parameters, a systematic study is done in two sets of molecules with a large variation of the native internal EF value. The most EF affected component of the 1JNH coupling constant is the spin-dipole term of Ramsey's formulation; however, in the total J-coupling formation, the EF influence on the Fermi contact term is the most significant. The induced EF projection along the bond is 6.7 times weaker in magnitude than the simulated external uniform field. The absolute EF dependence of the one-bond J-coupling involves only the internal field, which is the sum of the induced field (if the external field exists) and the internuclear field determined by the native polarization. That linear and universal dependence joins the corresponding couplings in a diverse set of molecules under various electrostatic conditions. Many types of the one-bond J-couplings can be potentially measured in biomolecules, and the study of their relation with the electrostatic properties at the corresponding sites opens a new avenue to the full exploitation of the NMR measurable parameters with novel and exciting applications.
Hu, Ji-Ying; Li, Zhao-Hui; Sun, Yang; Li, Qi-Hu
2016-12-01
Shear-mode piezoelectric materials have been widely used to shunt the damping of vibrations where utilizing surface or interface shear stresses. The thick-shear mode (TSM) elastic constant and the mechanical loss factor can change correspondingly when piezoelectric materials are shunted to different electrical circuits. This phenomenon makes it possible to control the performance of a shear-mode piezoelectric damping system through designing the shunt circuit. However, due to the difficulties in directly measuring the TSM elastic constant and the mechanical loss factor of piezoelectric materials, the relationships between those parameters and the shunt circuits have rarely been investigated. In this paper, a coupling TSM electro-mechanical resonant system is proposed to indirectly measure the variations of the TSM elastic constant and the mechanical loss factor of piezoelectric materials. The main idea is to transform the variations of the TSM elastic constant and the mechanical loss factor into the changes of the easily observed resonant frequency and electrical quality factor of the coupling electro-mechanical resonator. Based on this model, the formular relationships are set up theoretically with Mason equivalent circuit method and they are validated with finite element (FE) analyses. Finally, a prototype of the coupling electro-mechanical resonator is fabricated with two shear-mode PZT5A plates to investigate the TSM elastic constants and the mechanical loss factors of different circuit-shunted cases of the piezoelectric plate. Both the resonant frequency shifts and the bandwidth changes observed in experiments are in good consistence with the theoretical and FE analyses under the same shunt conditions. The proposed coupling resonator and the obtained relationships are validated with but not limited to PZT5A. Project supported by the National Defense Foundation of China (Grant No. 9149A12050414JW02180).
Reith, Lorenz M; Schlagnitweit, Judith; Smrecki, Vilko; Knör, Günther; Müller, Norbert; Schoefberger, Wolfgang
2011-03-01
A constant-time TOCSY difference experiment for the determination of (3)J((1)H3'-(31)P) coupling constants in non-isotope-labelled DNA oligonucleotides is presented. The method is tested on a DNA octamer and compared with the established constant-time NOESY difference method. Each (3)J((1)H3'-(31)P) coupling constant is determined from amplitude changes caused by phosphorous decoupling, which are observable on multiple cross-peaks, thus leading to a high accuracy of the value of the (3)J((1)H3'-(31)P) coupling constant. The new experiment delivers up to three times the sensitivity compared with previously reported methods.
DEFF Research Database (Denmark)
Hoeck, Casper; Gotfredsen, Charlotte Held; Sørensen, Ole W.
2017-01-01
A novel method, Spin-State-Selective (S3) HMBC hetero, for accurate measurement of heteronuclear coupling constants is introduced. The method extends the S3 HMBC technique for measurement of homonuclear coupling constants by appending a pulse sequence element that interchanges the polarization in...... of techniques, the accuracy of coupling constant measurement is independent of the size of the coupling constant of interest. The merits of the new method are demonstrated by application to vinyl acetate, the alkaloid strychnine, and the carbohydrate methyl β-maltoside....
Favaro, Denize C; Ducati, Lucas C; dos Santos, Francisco P; Contreras, Rubén H; Tormena, Cláudio F
2011-12-22
Theoretical and experimental studies on (3)J(C2H6eq) NMR spin-spin coupling constants in both the 2-X-4-t-butyl-cyclohexanone (X = H, CH(3), F, Cl, and Br) and in their alcohol derivatives series are reported. Results thus found are rationalized in terms of the transmission of the Fermi contact contribution to such couplings. To this end, dependencies of (3)J(C2H6eq) couplings versus the C(2)-C(1)-C(6) angle are compared in both series for equatorial and axial X orientations. The main trend is described in terms of the rear lobes interaction. Besides, for X = halogen atom in equatorial orientation a rather strong interaction between oxygen and halogen lone pairs is observed, and its influence on (3)J(C2H6eq) couplings is discussed and rationalized in terms of different Fermi contact transmission pathways.
Multi-Physics Coupling Approaches for Aerospace Numerical Simulations.
Errera, M.; Dugeai, A.; Girodroux-Lavigne, P.; Garaud, J.D.; Poinot, M.; Cerqueira, S.; Chaineray, G.
2011-01-01
International audience; The purpose of this paper is to present coupling strategies for aerospace numerical calculations. In the first part, the basic approach used relies on the partitioned coupling of a finite-volume Navier-Stokes solver and a finite-element solid code. These two separate and independent simulation tools carry out exchanges via a coupling library. Two different applications illustrate the capabilities of this coupling method. The main advantage of this approach is to benefi...
Fiala, Radovan; Sklenár, Vladimír
2007-10-01
The paper presents a set of two-dimensional experiments that utilize direct (13)C detection to provide proton-carbon, carbon-carbon and carbon-nitrogen correlations in the bases of nucleic acids. The set includes a (13)C-detected proton-carbon correlation experiment for the measurement of (13)C-(13)C couplings, the CaCb experiment for correlating two quaternary carbons, the HCaCb experiment for the (13)C-(13)C correlations in cases where one of the carbons has a proton attached, the HCC-TOCSY experiment for correlating a proton with a network of coupled carbons, and a (13)C-detected (13)C-(15)N correlation experiment for detecting the nitrogen nuclei that cannot be detected via protons. The IPAP procedure is used for extracting the carbon-carbon couplings and/or carbon decoupling in the direct dimension, while the S(3)E procedure is preferred in the indirect dimension of the carbon-nitrogen experiment to obtain the value of the coupling constant. The experiments supply accurate values of (13)C and (15)N chemical shifts and carbon-carbon and carbon-nitrogen coupling constants. These values can help to reveal structural features of nucleic acids either directly or via induced changes when the sample is dissolved in oriented media.
Indian Academy of Sciences (India)
SUDIP SASMAL; KAUSHIK TALUKDAR; MALAYA K NAYAK; NAYANA VAVAL; SOURAV PAL
2016-10-01
The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of a few small alkaline earth hydrides (BeH, MgH, and CaH) and fluorides (MgF and CaF). We have compared our Z-vector results with the values calculated by the extended coupled-cluster (ECC) method reported in Phys. Rev. A 91 022512 (2015). All these results are compared with the available experimental values. The Z-vector results are found to be in better agreement with the experimental values than those of the ECC values.
Mirzaev, Sirojiddin Z.; Kaatze, Udo
2016-09-01
Ultrasonic spectra of mixtures of nitrobenzene with n-alkanes, from n-hexane to n-nonane, are analyzed. They feature up to two Debye-type relaxation terms with discrete relaxation times and, near the critical point, an additional relaxation term due to the fluctuations in the local concentration. The latter can be well represented by the dynamic scaling theory. Its amplitude parameter reveals the adiabatic coupling constant of the mixtures of critical composition. The dependence of this thermodynamic parameter upon the length of the n-alkanes corresponds to that of the slope in the pressure dependence of the critical temperature and is thus taken another confirmation of the dynamic scaling model. The change in the variation of the coupling constant and of several other mixture parameters with alkane length probably reflects a structural change in the nitrobenzene- n-alkane mixtures when the number of carbon atoms per alkane exceeds eight.
Maslov, K A; Voskresensky, D N
2016-01-01
Knowledge of the equation of state of the baryon matter plays a decisive role in the description of neutron stars. With an increase of the baryon density the filling of Fermi seas of hyperons and $\\Delta$ isobars becomes possible. Their inclusion into standard relativistic mean-field models results in a strong softening of the equation of state and a lowering of the maximum neutron star mass below the measured values. We extend a relativistic mean-field model with scaled hadron masses and coupling constants developed in our previous works and take into account now not only hyperons but also the $\\Delta$ isobars. We analyze available empirical information to put constraints on coupling constants of $\\Delta$s to mesonic mean fields. We show that the resulting equation of state satisfies majority of presently known experimental constraints.
Energy Technology Data Exchange (ETDEWEB)
Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)
2015-12-28
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH{sub 4}, NH{sub 3}, H{sub 2}O, SiH{sub 4}, PH{sub 3}, SH{sub 2}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
Zarycz, M Natalia C; Provasi, Patricio F; Sauer, Stephan P A
2015-12-28
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
Spontaneous mode switching in coupled oscillators competing for constant amounts of resources.
Hirata, Yoshito; Aono, Masashi; Hara, Masahiko; Aihara, Kazuyuki
2010-03-01
We propose a widely applicable scheme of coupling that models competitions among dynamical systems for fixed amounts of resources. Two oscillators coupled in this way synchronize in antiphase. Three oscillators coupled circularly show a number of oscillation modes such as rotation and partially in-phase synchronization. Intriguingly, simple oscillators in the model also produce complex behavior such as spontaneous switching among different modes. The dynamics reproduces well the spatiotemporal oscillatory behavior of a true slime mold Physarum, which is capable of computational optimization.
Nakashima, Masahiro; Nagata, Ryo; Yokoyama, Jun'ichi
2009-01-01
We investigate constraints on the time variation of the fine structure constant between the recombination epoch and the present epoch, $\\Delta\\alpha/\\alpha \\equiv (\\alpha_{rec} - \\alpha_{now})/\\alpha_{now}$, from cosmic microwave background (CMB) taking into account simultaneous variation of other physical constants, namely the electron mass $m_{e}$ and the proton mass $m_{p}$. In other words, we consider the variation of Yukawa coupling and the QCD scale $\\Lambda_{QCD}$ in addition to the electromagnetic coupling. We clarify which parameters can be determined from CMB temperature anisotropy in terms of singular value decomposition. Assuming a relation among variations of coupling constants governed by a single scalar field (the dilaton), the 95 % confidence level (C.L.) constraint on $\\Delta\\alpha/\\alpha$ is found to be $-8.28 \\times 10^{-3} < \\Delta\\alpha/\\alpha < 1.81 \\times 10^{-3}$, which is tighter than the one obtained by considering only the change of $\\alpha$ and $m_{e}$. We also obtain the con...
Coupled cluster approach to nuclear physics
Dean, D J
2004-01-01
Using many-body perturbation theory and coupled-cluster theory, we calculate the ground-state energy of He-4 and O-16. We perform these calculations using a no-core G-matrix interaction derived from a realistic nucleon-nucleon potential. Our calculations employ up to two-particle-two-hole coupled-cluster amplitudes.
CAL3JHH: a Java program to calculate the vicinal coupling constants (3J H,H) of organic molecules.
Aguirre-Valderrama, Alonso; Dobado, José A
2008-12-01
Here, we present a free web-accessible application, developed in the JAVA programming language for the calculation of vicinal coupling constant (3J(H,H)) of organic molecules with the H-Csp3-Csp3-H fragment. This JAVA applet is oriented to assist chemists in structural and conformational analyses, allowing the user to calculate the averaged 3J(H,H) values among conformers, according to its Boltzmann populations. Thus, the CAL3JHH program uses the Haasnoot-Leeuw-Altona equation, and, by reading the molecule geometry from a protein data bank (PDB) file format or from multiple pdb files, automatically detects all the coupled hydrogens, evaluating the data needed for this equation. Moreover, a "Graphical viewer" menu allows the display of the results on the 3D molecule structure, as well as the plotting of the Newman projection for the couplings.
Energy Technology Data Exchange (ETDEWEB)
Layadi, A. [LESIMS, Departement de Physique, Université Ferhat Abbas, Sétif 19000 (Algeria)
2015-05-15
The ferromagnetic resonance intrinsic field linewidth ΔH is investigated for a multilayer system such as a coupled trilayer and a spin valve structure. The magnetic coupling between two ferromagnetic layers separated by a nonmagnetic interlayer will be described by the bilinear J{sub 1} and biquadratic J{sub 2} coupling parameters. The interaction at the interface of the first ferromagnetic layer with the antiferromagnetic one is account for by the exchange anisotropy field, H{sub E}. A general formula is derived for the intrinsic linewidth ΔH. The explicit dependence of ΔH with H{sub E}, J{sub 1} and J{sub 2} will be highlighted. Analytical expressions for each mode field linewidth are found in special cases. Equivalent damping constants will be discussed.
CAL3JHH: a Java program to calculate the vicinal coupling constants (3 J H,H) of organic molecules
Aguirre-Valderrama, Alonso; Dobado, José A.
2008-12-01
Here, we present a free web-accessible application, developed in the JAVA programming language for the calculation of vicinal coupling constant (3 J H,H) of organic molecules with the H-Csp3-Csp3-H fragment. This JAVA applet is oriented to assist chemists in structural and conformational analyses, allowing the user to calculate the averaged 3 J H,H values among conformers, according to its Boltzmann populations. Thus, the CAL3JHH program uses the Haasnoot-Leeuw-Altona equation, and, by reading the molecule geometry from a protein data bank (PDB) file format or from multiple pdb files, automatically detects all the coupled hydrogens, evaluating the data needed for this equation. Moreover, a "Graphical viewer" menu allows the display of the results on the 3D molecule structure, as well as the plotting of the Newman projection for the couplings.
Dynamic cancellation of a cosmological constant and approach to the Minkowski vacuum
Klinkhamer, F. R.; Volovik, G. E.
2016-08-01
The q-theory approach to the cosmological constant problem is reconsidered. The new observation is that the effective classical q-theory gets modified due to the back-reaction of quantum-mechanical particle production by spacetime curvature. Furthermore, a Planck-scale cosmological constant is added to the potential term of the action density, in order to represent the effects from zero-point energies and phase transitions. The resulting dynamical equations of a spatially-flat Friedmann-Robertson-Walker universe are then found to give a steady approach to the Minkowski vacuum, with attractor behavior for a finite domain of initial boundary conditions on the fields. The approach to the Minkowski vacuum is slow and gives rise to an inflation-type increase of the particle horizon.
Systematic approach for designing zero-DGD coupled multi-core optical fibers.
Parto, Midya; Eftekhar, Mohammad Amin; Miri, Mohammad-Ali; Amezcua-Correa, Rodrigo; Li, Guifang; Christodoulides, Demetrios N
2016-05-01
An analytical method is presented for designing N-coupled multi-core fibers with zero differential group delay. This approach effectively reduces the problem to a system of N-1 algebraic equations involving the associated coupling coefficients and propagation constants, as obtained from coupled mode theory. Once the parameters of one of the cores are specified, the roots of the resulting N-1 equations can be used to determine the characteristics of the remaining waveguide elements. Using this technique, a number of pertinent geometrical configurations are investigated to minimize intermodal dispersion.
A systematic approach for designing zero-DGD coupled multi-core optical fibers
Parto, Midya; Miri, Mohammad-Ali; Amezcua-Correa, Rodrigo; Li, Guifang; Christodoulides, Demetrios N
2016-01-01
An analytical method is presented for designing N-coupled multi-core fibers with zero differential group delay. This approach effectively reduces the problem to a system of N-1 algebraic equations involving the associated coupling coefficients and propagation constants as obtained from coupled mode theory. Once the parameters of one of the cores are specified, the roots of the resulting N-1 equations can then be used to determine the characteristics of the remaining waveguide elements. Using this technique, a number of pertinent geometrical configurations are investigated in order to minimize intermodal dispersion.
Dobrev, Plamen; Donnini, Serena; Groenhof, Gerrit; Grubmüller, Helmut
2017-01-10
Correct protonation of titratable groups in biomolecules is crucial for their accurate description by molecular dynamics simulations. In the context of constant pH simulations, an additional protonation degree of freedom is introduced for each titratable site, allowing the protonation state to change dynamically with changing structure or electrostatics. Here, we extend previous approaches for an accurate description of chemically coupled titrating sites. A second reaction coordinate is used to switch between two tautomeric states of an amino acid with chemically coupled titratable sites, such as aspartate (Asp), glutamate (Glu), and histidine (His). To this aim, we test a scheme involving three protonation states. To facilitate charge neutrality as required for periodic boundary conditions and Particle Mesh Ewald (PME) electrostatics, titration of each respective amino acid is coupled to a "water" molecule that is charged in the opposite direction. Additionally, a force field modification for Amber99sb is introduced and tested for the description of carboxyl group protonation. Our three states model is tested by titration simulations of Asp, Glu, and His, yielding a good agreement, reproducing the correct geometry of the groups in their different protonation forms. We further show that the ion concentration change due to the neutralizing "water" molecules does not significantly affect the protonation free energies of the titratable groups, suggesting that the three states model provides a good description of biomolecular dynamics at constant pH.
Nuclear Data in Oklo and Time-Variability of Fundamental Coupling Constants
Fujii, Y; Fukahori, T; Ohnuki, T; Nakagawa, M; Hidaka, H; Oura, Y; Møller, P; Fujii, Yasunori; Iwamoto, Akira; Fukahori, Tokio; Ohnuki, Toshihiko; Nakagawa, Masayuki; Hidaka, Hiroshi; Oura, Yasuji; Moller, Peter
2001-01-01
We re-examined Shlyakhter's analysis of the Sm data in Oklo. With a special care of minimizing contamination due to the inflow of the isotope after the end of the reactor activity, we confirmed that his result on the time-variability of the fine-structure constant, $|\\dot{\\alpha}/\\alpha |\\lsim 10^{-17}{\\rm y}^{-1}$, was basically correct. In addition to this upper bound, however, we obtained another result that indicates a different value of $\\alpha$ 2 billion years ago. We add comments on the recent result from QSO's.
Leading hadronic contributions to the running of the electroweak coupling constants from lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Burger, Florian [OakLabs GmbH, Hennigsdorf (Germany); Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Petschlies, Marcus [Bonn Univ. (Germany). Inst. fuer Strahlen- und Kernphysik; Pientka, Grit [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik
2015-12-15
The quark-connected leading-order hadronic contributions to the running of the electromagnetic fine structure constant, α{sub QED}, and the weak mixing angle, θ{sub W}, are determined by a four-flavour lattice QCD computation with twisted mass fermions. Full agreement of the results with a phenomenological analysis is observed with an even comparable statistical uncertainty. We show that the uncertainty of the lattice calculation is dominated by systematic effects which then leads to significantly larger errors than obtained by the phenomenological analysis.
Using J-coupling constants for force field validation: application to hepta-alanine.
Georgoulia, Panagiota S; Glykos, Nicholas M
2011-12-29
A computational solution to the protein folding problem is the holy grail of biomolecular simulation and of the corresponding force fields. The complexity of the systems used for folding simulations precludes a direct feedback between the simulations and the force fields, thus necessitating the study of simpler systems with sufficient experimental data to allow force field optimization and validation. Recent studies on short polyalanine peptides of increasing length (up to penta-alanine) indicated the presence of a systematic deviation between the experimental (NMR-derived) J-couplings and the great majority of biomolecular force fields, with the χ(2) values for even the best-performing force fields being in the 1.4-1.8 range. Here we show that by increasing the number of residues to seven and by achieving convergence through an increase of the simulation time to 2 μs, we can identify one force field (the AMBER99SB force field, out of the three force fields studied) which when compared with the experimental J-coupling data (and for a specific set of Karplus equation parameters and estimated J-coupling errors previously used in the literature) gave a value of χ(2) = 0.99, indicating that full statistical consistency between experiment and simulation is feasible. However, and as a detailed analysis of the effects of estimated errors shows, the χ(2) values may be unsuitable as indicators of the goodness of fit of the various biomolecular force fields. © 2011 American Chemical Society
Spin Sum Rules and the Strong Coupling Constant at large distance.
Energy Technology Data Exchange (ETDEWEB)
Alexandre Deur
2009-07-01
We present recent results on the Bjorken and the generalized forward spin polarizability sum rules from Jefferson Lab Hall A and CLAS experiments, focusing on the low $Q^2$ part of the measurements. We then discuss the comparison of these results with Chiral Perturbation theory calculations. In the second part of this paper, we show how the Bjorken sum rule with its connection to the Gerasimov-Drell-Hearn sum, allows us to conveniently define an effective coupling for the strong force at all distances.
Determination of the Axial-Vector Weak Coupling Constant with Polarized Ultracold Neutrons
Liu, J; Holley, A T; Back, H O; Bowles, T J; Broussard, L J; Carr, R; Clayton, S; Currie, S; Filippone, B W; Garcia, A; Geltenbort, P; Hickerson, K P; Hoagland, J; Hogan, G E; Hona, B; Ito, T M; Liu, C -Y; Makela, M; Mammei, R R; Martin, J W; Melconian, D; Morris, C L; Pattie, R W; Galvan, A Perez; Pitt, M L; Plaster, B; Ramsey, J C; Rios, R; Russell, R; Saunders, A; Seestrom, S; Sondheim, W E; Tatar, E; Vogelaar, R B; VornDick, B; Wrede, C; Yan, H; Young, A R
2010-01-01
A precise measurement of the neutron decay $\\beta$-asymmetry $A_0$ has been carried out using polarized ultracold neutrons (UCN) from the pulsed spallation UCN source at the Los Alamos Neutron Science Center (LANSCE). Combining data obtained in 2008 and 2009, we report $A_0 = -0.11966 \\pm 0.00089 _{-0.00140}^{+0.00123}$, from which we determine the ratio of the axial-vector to vector weak coupling of the nucleon $g_A/g_V = -1.27590 _{-0.00445}^{+0.00409}$.
Energy Technology Data Exchange (ETDEWEB)
Klimchitskaya, G.L.; Mostepanenko, V.M. [Central Astronomical Observatory at Pulkovo of the Russian Academy of Sciences, St. Petersburg (Russian Federation); St. Petersburg State Polytechnical University, Institute of Physics, Nanotechnology and Telecommunications, St. Petersburg (Russian Federation)
2015-04-01
We obtain improved constraints on the coupling constants of axion-like particles to nucleons from a recently performed Casimir-less experiment. For this purpose, the differential force between a Au-coated sphere and either the Au or the Si sector of a rotating disc, arising due to two-axion exchange, is calculated. Over a wide region of axion masses, from 1.7 x 10{sup -3} eV to 0.9 eV, the obtained constraints are up to a factor of 60 stronger than the previously known ones following from the Cavendish-type experiment and measurements of the effective Casimir pressure. (orig.)
QCD One-Loop Effective Coupling Constant and Quark Mass Given in a Mass-Dependent Renormalization
Institute of Scientific and Technical Information of China (English)
SU Jun-Chen; SHAN Lian-You; CAO Ying-Hui
2001-01-01
The QCD one-loop renormalization is restudied in a mass-dependent subtraction scheme in which the quark mass is not set to vanish and the renormalization point is chosen to be an arbitrary time-like momentum. The correctness of the subtraction is ensured by the Ward identities which are respected in all the processes of subtraction.By considering the mass effect, the effective coupling constant and the effective quark masses derived by solving the renormalization group equations are given in improved expressions which are different from the previous results.PACS numbers: 11.10.Gh, 11.10.Hi, 12.38.-t, 12.38.Bx
Strong-coupling constant with flavor thresholds at five loops in the anti M anti S scheme
Energy Technology Data Exchange (ETDEWEB)
Kniehl, B.A.; Kotikov, A.V.; Onishchenko, A.I.; Veretin, O.L. [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik
2006-07-15
We present in analytic form the matching conditions for the strong-coupling constant {alpha}{sub s}{sup (n{sub f})}({mu}) at the flavor thresholds to four loops in the modified minimal-subtraction scheme. Taking into account the present knowledge on the coefficient {beta}{sub 4} of the Callan-Symanzik beta function of quantum chromo-dynamics, we thus derive a five-loop formula for {alpha}{sub s}{sup (n{sub f})}({mu}) together with appropriate relationships between the asymptotic scale parameters {lambda}{sup (n{sub f})} for different numbers of flavors n{sub f}. (Orig.)
A determination of the strong coupling constant α s from W production at the CERN pp¯ collider
Alitti, J.; Ambrosini, G.; Ansari, R.; Autiero, D.; Bareyre, P.; Bertram, I. A.; Blaylock, G.; Bonamy, P.; Bonesini, M.; Borer, K.; Bourliaud, M.; Buskulic, D.; Carboni, G.; Cavalli, D.; Cavasinni, V.; Cenci, P.; Chollet, J. C.; Conta, C.; Costa, G.; Costantini, F.; Cozzi, L.; Cravero, A.; Curatolo, M.; Dell'Acqua, A.; DelPrete, T.; DeWolf, R. S.; DiLella, L.; Ducros, Y.; Egan, G. F.; Einsweiler, K. F.; Esposito, B.; Fayard, L.; Federspiel, A.; Ferrari, R.; Fraternali, M.; Froidevaux, D.; Fumagalli, G.; Gaillard, J. M.; Gianotti, F.; Gildemeister, O.; Gössling, C.; Goggi, V. G.; Grünendahl, S.; Hara, K.; Hellman, S.; Hrivnac, J.; Hufnagel, H.; Hugentobler, E.; Hultqvist, K.; Iacopini, E.; Incandela, J.; Jakobs, K.; Jenni, P.; Kluge, E. E.; Kurz, N.; Lami, S.; Lariccia, P.; Lefebvre, M.; Linssen, L.; Livan, M.; Lubrano, P.; Magneville, C.; Mandelli, L.; Mapelli, L.; Mazzanti, M.; Meier, B.; Merkel, B.; Meyer, J. P.; Moniez, M.; Moning, R.; Morganti, M.; Müller, L.; Munday, D. J.; Nessi, M.; Nessi-Tedaldi, F.; Onions, C.; Pal, T.; Parker, M. A.; Parrour, G.; Pastore, F.; Pennacchio, E.; Pentney, J. M.; Pepe, M.; Perini, L.; Petridou, C.; Petroff, P.; Plothow-Besch, H.; Polesello, G.; Poppleton, A.; Pretzl, K.; Primavera, M.; Punturo, M.; Repellin, J. P.; Rimoldi, A.; Sacchi, M.; Scampoli, P.; Schacher, J.; Simak, V.; Singh, S. L.; Sondermann, V.; Stapnes, S.; Stirling, A. V.; Talamonti, C.; Tondini, F.; Tovey, S. N.; Tsesmelis, E.; Unal, G.; Valdata-Nappi, M.; Vercesi, V.; Weidberg, A. R.; Wells, P. S.; White, T. O.; Wood, D. R.; Wotton, S. A.; Zaccone, H.; Zylberstejn, A.; UA2 Collaboration
1991-07-01
The large sample of W→eν events collected by the UA2 experiment at the CERN pp¯ collider between 1988 and 1990 has been used to determine the strong coupling constant α s. From a measurement of the ratio of the production rate of W events with one jet to that with no jets, α s has been extracted to second order in the MS¯ scheme: α s(M {2}/{w})=0.123±0.0.18( stat.)±0.017 ( syst.) .
Energy Technology Data Exchange (ETDEWEB)
Malaescu, B. [European Organization for Nuclear Research (CERN), Geneva (Switzerland); Starovoitov, P. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
2012-03-15
We perform a determination of the strong coupling constant using the latest ATLAS inclusive jet cross section data, from proton-proton collisions at {radical}(s)=7 TeV, and their full information on the bin-to-bin correlations. Several procedures for combining the statistical information from the different data inputs are studied and compared. The theoretical prediction is obtained using NLO QCD, and it also includes non-perturbative corrections. Our determination uses inputs with transverse momenta between 45 and 600 GeV, the running of the strong coupling being also tested in this range. Good agreement is observed when comparing our result with the world average at the Z-boson scale, as well as with the most recent results from the Tevatron. (orig.)
Indian Academy of Sciences (India)
A. Izadi; A. Shojai; M. Nouradini
2013-03-01
We consider tensor–vector theories by varying the space-time–matter coupling constant (varying Einstein velocity) in a spatially flat FRW universe.We examine the dynamics of this model by dynamical system method assuming a CDM background and we find some exact solutions by considering the character of critical points of the theory and their stability conditions. Then we reconstruct the potential (2) and the coupling (2) by demanding a background CDM cosmology. Also we set restrictions on the varying Einstein velocity to solve the horizon problem. This gives a selection rule for choosing the appropriate stable solution. We will see that it is possible to produce the background expansion history () indicated by observations. Finally we will discuss the behavior of the speed of light (E) for those solutions.
Farzamian, Mohammad; Monteiro Santos, Fernando A.; Khalil, Mohamed A.
2017-09-01
The coupled hydrogeophysical approach has proved to be a valuable tool for improving the use of geoelectrical data for hydrological model parameterization. In the coupled approach, hydrological parameters are directly inferred from geoelectrical measurements in a forward manner to eliminate the uncertainty connected to the independent inversion of electrical resistivity data. Several numerical studies have been conducted to demonstrate the advantages of a coupled approach; however, only a few attempts have been made to apply the coupled approach to actual field data. In this study, we developed a 1D coupled hydrogeophysical code to estimate the van Genuchten-Mualem model parameters, K s, n, θ r and α, from time-lapse vertical electrical sounding data collected during a constant inflow infiltration experiment. van Genuchten-Mualem parameters were sampled using the Latin hypercube sampling method to provide a full coverage of the range of each parameter from their distributions. By applying the coupled approach, vertical electrical sounding data were coupled to hydrological models inferred from van Genuchten-Mualem parameter samples to investigate the feasibility of constraining the hydrological model. The key approaches taken in the study are to (1) integrate electrical resistivity and hydrological data and avoiding data inversion, (2) estimate the total water mass recovery of electrical resistivity data and consider it in van Genuchten-Mualem parameters evaluation and (3) correct the influence of subsurface temperature fluctuations during the infiltration experiment on electrical resistivity data. The results of the study revealed that the coupled hydrogeophysical approach can improve the value of geophysical measurements in hydrological model parameterization. However, the approach cannot overcome the technical limitations of the geoelectrical method associated with resolution and of water mass recovery.
Heister, A; Barate, R; De Bonis, I; Décamp, D; Goy, C; Lees, J P; Merle, E; Minard, M N; Pietrzyk, B; Boix, G; Bravo, S; Casado, M P; Chmeissani, M; Crespo, J M; Fernández, E; Fernández-Bosman, M; Garrido, L; Graugès-Pous, E; Martínez, M; Merino, G; Miquel, R; Mir, L M; Pacheco, A; Ruiz, H; Colaleo, A; Creanza, D; De Palma, M; Iaselli, Giuseppe; Maggi, G; Maggi, M; Nuzzo, S; Ranieri, A; Raso, G; Ruggieri, F; Selvaggi, G; Silvestris, L; Tempesta, P; Tricomi, A; Zito, G; Huang, X; Lin, J; Ouyang, Q; Wang, T; Xie, Y; Xu, R; Xue, S; Zhang, J; Zhang, L; Zhao, W; Abbaneo, D; Azzurri, P; Buchmüller, O L; Cattaneo, M; Cerutti, F; Clerbaux, B; Drevermann, H; Forty, R W; Frank, M; Gianotti, F; Greening, T C; Hansen, J B; Harvey, J; Hutchcroft, D E; Janot, P; Jost, B; Kado, M; Mato, P; Moutoussi, A; Ranjard, F; Rolandi, Luigi; Schlatter, W D; Schneider, O; Sguazzoni, G; Tejessy, W; Teubert, F; Valassi, Andrea; Videau, I; Ward, J; Badaud, F; Falvard, A; Gay, P; Henrard, P; Jousset, J; Michel, B; Monteil, S; Montret, J C; Pallin, D; Perret, P; Hansen, J D; Hansen, J R; Hansen, P H; Nilsson, B S; Kyriakis, A; Markou, C; Simopoulou, Errietta; Vayaki, Anna; Zachariadou, K; Blondel, A; Bonneaud, G R; Brient, J C; Rougé, A; Rumpf, M; Swynghedauw, M; Verderi, M; Videau, H L; Ciulli, V; Focardi, E; Parrini, G; Antonelli, A; Antonelli, M; Bencivenni, G; Bossi, F; Campana, P; Capon, G; Chiarella, V; Laurelli, P; Mannocchi, G; Murtas, F; Murtas, G P; Passalacqua, L; Pepé-Altarelli, M; Halley, A; Lynch, J G; Negus, P; O'Shea, V; Raine, C; Thompson, A S; Wasserbaech, S R; Cavanaugh, R J; Dhamotharan, S; Geweniger, C; Hanke, P; Hepp, V; Kluge, E E; Putzer, A; Stenzel, H; Tittel, K; Wunsch, M; Beuselinck, R; Binnie, David M; Cameron, W; Dornan, P J; Girone, M; Marinelli, N; Sedgbeer, J K; Thompson, J C; Ghete, V M; Girtler, P; Kneringer, E; Kuhn, D; Rudolph, G; Bouhova-Thacker, E; Bowdery, C K; Finch, A J; Foster, F; Hughes, G; Jones, R W L; Pearson, M R; Robertson, N A; Jakobs, K; Kleinknecht, K; Quast, G; Renk, B; Sander, H G; Wachsmuth, H W; Zeitnitz, C; Bonissent, A; Coyle, P; Leroy, O; Payre, P; Rousseau, D; Talby, M; Ragusa, F; David, A; Dietl, H; Ganis, G; Hüttmann, K; Lütjens, G; Männer, W; Moser, H G; Settles, Ronald; Wiedenmann, W; Wolf, G; Boucrot, J; Callot, O; Davier, M; Duflot, L; Grivaz, J F; Heusse, P; Jacholkowska, A; Lefrançois, J; Veillet, J J; Yuan, C; Bagliesi, G; Boccali, T; Foà, L; Giammanco, A; Giassi, A; Ligabue, F; Messineo, A; Palla, Fabrizio; Sanguinetti, G; Sciabà, A; Spagnolo, P; Tenchini, Roberto; Venturi, A; Verdini, P G; Xie, Z; Blair, G A; Cowan, G; Green, M G; Medcalf, T; Misiejuk, A; Strong, J A; Teixeira-Dias, P; Clifft, R W; Edgecock, T R; Norton, P R; Tomalin, I R; Bloch-Devaux, B; Colas, P; Emery, S; Kozanecki, Witold; Lançon, E; Lemaire, M C; Locci, E; Pérez, P; Rander, J; Renardy, J F; Roussarie, A; Schuller, J P; Schwindling, J; Trabelsi, A; Vallage, B; Konstantinidis, N P; Litke, A M; Taylor, G; Booth, C N; Cartwright, S L; Combley, F; Lehto, M H; Thompson, L F; Affholderbach, K; Böhrer, A; Brandt, S; Grupen, Claus; Ngac, A; Prange, G; Sieler, U; Giannini, G; Rothberg, J E; Armstrong, S R; Berkelman, K; Cranmer, K; Ferguson, D P S; Gao, Y; González, S; Hayes, O J; Hu, H; Jin, S; Kile, J; McNamara, P A; Nielsen, J; Pan, Y B; Von Wimmersperg-Töller, J H; Wu, J; Wu Sau Lan; Wu, X; Zobernig, G
2003-01-01
Data from e+e- annihilation into hadrons, taken with the ALEPH detector at the Z resonance, are analyzed. The four-jet rate is studied as a function of the resolution parameter and compared to next-to-leading order calculations combined with resummation of large logarithms. Angular correlations in four-jet events are measured and compared to next-to-leading order QCD predictions. With these observables two different measurements are performed. In a first analysis the strong coupling constant is measured from the four-jet rate yielding alpha_s(M_ Z}) = 0.1170 \\pm 0.0001(stat) \\pm 0.0014(sys) In a second measurement the strong coupling constant and the \\textsc{QCD} colour factors are determined simultaneously from a fit to the four-jet rate and the four-jet angular correlations, giving alpha_s(M_ Z) = 0.119 \\pm 0.006(stat) \\pm 0.026 (sys) C_A = 2.93 \\pm 0.14(stat) \\pm 0.58 (sys) C_F} = 1.35 \\pm 0.07 (stat) \\pm 0.26 (sys) in good agreement with the expectation from QCD.
Cannon, William R.; Baker, Scott E.
2017-10-01
Comprehensive and predictive simulation of coupled reaction networks has long been a goal of biology and other fields. Currently, metabolic network models that utilize enzyme mass action kinetics have predictive power but are limited in scope and application by the fact that the determination of enzyme rate constants is laborious and low throughput. We present a statistical thermodynamic formulation of the law of mass action for coupled reactions at both steady states and non-stationary states. The formulation uses chemical potentials instead of rate constants. When used to model deterministic systems, the method corresponds to a rescaling of the time dependent reactions in such a way that steady states can be reached on the same time scale but with significantly fewer computational steps. The relationships between reaction affinities, free energy changes and generalized detailed balance are central to the discussion. The significance for applications in systems biology are discussed as is the concept and assumption of maximum entropy production rate as a biological principle that links thermodynamics to natural selection.
Akutsu, Noriko
2014-12-01
We present a method combining low-energy electron microscopy (LEEM) and lattice model analysis for measuring the microscopic lateral coupling constants between atoms on a surface. The calculated step (interface) stiffness in a honeycomb lattice Ising model with the nearest neighbor and the second nearest neighbor interactions (J1 = 93.8 meV and J2 = 9.38 meV) matched the experimental step quantity values on an Si(111)(1 × 1) surface reported by Pang et al. and Bartelt et al. based on LEEM measurements. The experimental value of step tension obtained by Williams et al. lies on the calculated step tension curve. The polar graphs of the step tension and a two-dimensional island shape at the temperature T = 1163 K also agree well with the experimental graphs reported by Métois and Müller. The close agreement between the LEEM observations and the lattice model calculations on a Si(111) surface suggests that our method is also suitable for measuring microscopic lateral coupling constants on the surface of other materials that are less well-studied than Si.
Garbarz, Alan; Vásquez, Yerko
2008-01-01
We study exact solutions to Cosmological Topologically Massive Gravity (CTMG) coupled to Topologically Massive Electrodynamics (TME) at special values of the coupling constants. For the particular case of the so called chiral point l\\mu_G=1, vacuum solutions (with vanishing gauge field) are exhibited. These correspond to a one-parameter deformation of GR solutions, and are continuously connected to the extremal Banados-Teitelboim-Zanelli black hole (BTZ) with bare constants J=-lM. In CTMG this extremal BTZ turns out to be massless, and thus it can be regarded as a kind of ground state. For certain range of parameters, our solution exhibits an event horizon located at finite geodesic distance. Although the solution is not asymptotically AdS_3 in the sense of Brown-Henneaux boundary conditions, it does obey the weakened asymptotic recently proposed by Grumiller and Johansson. Consequently, we discuss the computation of the conserved chages in terms of the stress-tensor in the boundary, and we find that the sign...
Dahmen, Souhail; Ketata, Hassiba; Ben Ghozlen, Mohamed Hédi; Hosten, Bernard
2010-04-01
A hybrid elastic wave method is applied to determine the anisotropic constants of Olive wood specimen considered as an orthotropic solid. The method is based on the measurements of the Lamb wave velocities as well as the bulk ultrasonic wave velocities. Electrostatic, air-coupled, ultrasonic transducers are used to generate and receive Lamb waves which are sensitive to material properties. The variation of phase velocity with frequency is measured for several modes propagating parallel and normal to the fiber direction along a thin Olivier wood plates. A numerical model based mainly on an optimization method is developed; it permits to recover seven out of nine elastic constants with an uncertainty of about 15%. The remaining two elastic constants are then obtained from bulk wave measurements. The experimental Lamb phase velocities are in good agreement with the calculated dispersion curves. The evaluation of Olive wood elastic properties has been performed in the low frequency range where the Lamb length wave is large in comparison with the heterogeneity extent. Within the interval errors, the obtained elastic tensor doesn't reveal a large deviation from a uniaxial symmetry.
Kjaerulff, Louise; Benie, Andrew J.; Hoeck, Casper; Gotfredsen, Charlotte H.; Sørensen, Ole W.
2016-02-01
A novel method, Spin-State-Selective (S3) HMBC, for accurate measurement of homonuclear coupling constants is introduced. As characteristic for S3 techniques, S3 HMBC yields independent subspectra corresponding to particular passive spin states and thus allows determination of coupling constants between detected spins and homonuclear coupling partners along with relative signs. In the presented S3 HMBC experiment, spin-state selection occurs via large one-bond coupling constants ensuring high editing accuracy and unequivocal sign determination of the homonuclear long-range relative to the associated one-bond coupling constant. The sensitivity of the new experiment is comparable to that of regular edited HMBC and the accuracy of the J/RDC measurement is as usual for E.COSY and S3-type experiments independent of the size of the homonuclear coupling constant of interest. The merits of the method are demonstrated by an application to strychnine where thirteen JHH coupling constants not previously reported could be measured.
Navrotskaya, Irina; Soudackov, Alexander V; Hammes-Schiffer, Sharon
2008-06-28
An extension of the Anderson-Newns-Schmickler model for electrochemical proton-coupled electron transfer (PCET) is presented. This model describes reactions in which electron transfer between a solute complex in solution and an electrode is coupled to proton transfer within the solute complex. The model Hamiltonian is derived in a basis of electron-proton vibronic states defined within a double adiabatic approximation for the electrons, transferring proton, and bath modes. The interaction term responsible for electronic transitions between the solute complex and the electrode depends on the proton donor-acceptor vibrational mode within the solute complex. This model Hamiltonian is used to derive the anodic and cathodic rate constants for nonadiabatic electrochemical PCET. The derivation is based on the master equations for the reduced density matrix of the electron-proton subsystem, which includes the electrons of the solute complex and the electrode, as well as the transferring proton. The rate constant expressions differ from analogous expressions for electrochemical electron transfer because of the summation over electron-proton vibronic states and the dependence of the couplings on the proton donor-acceptor vibrational motion. These differences lead to additional contributions to the total reorganization energy, an additional exponential temperature-dependent prefactor, and a temperature-dependent term in the effective activation energy that has different signs for the anodic and cathodic processes. This model can be generalized to describe both nonadiabatic and adiabatic electrochemical PCET reactions and provides the framework for the inclusion of additional effects, such as the breaking and forming of other chemical bonds.
Energy Technology Data Exchange (ETDEWEB)
Masunov, Artëm E., E-mail: amasunov@ucf.edu [NanoScience Technology Center, Department of Chemistry, and Department of Physics, University of Central Florida, Orlando, FL 32826 (United States); Photochemistry Center RAS, ul. Novatorov 7a, Moscow 119421 (Russian Federation); Gangopadhyay, Shruba [Department of Physics, University of California, Davis, CA 95616 (United States); IBM Almaden Research Center, 650 Harry Road, San Jose, CA 95120 (United States)
2015-12-15
New method to eliminate the spin-contamination in broken symmetry density functional theory (BS DFT) calculations is introduced. Unlike conventional spin-purification correction, this method is based on canonical Natural Orbitals (NO) for each high/low spin coupled electron pair. We derive an expression to extract the energy of the pure singlet state given in terms of energy of BS DFT solution, the occupation number of the bonding NO, and the energy of the higher spin state built on these bonding and antibonding NOs (not self-consistent Kohn–Sham orbitals of the high spin state). Compared to the other spin-contamination correction schemes, spin-correction is applied to each correlated electron pair individually. We investigate two binuclear Mn(IV) molecular magnets using this pairwise correction. While one of the molecules is described by magnetic orbitals strongly localized on the metal centers, and spin gap is accurately predicted by Noodleman and Yamaguchi schemes, for the other one the gap is predicted poorly by these schemes due to strong delocalization of the magnetic orbitals onto the ligands. We show our new correction to yield more accurate results in both cases. - Highlights: • Magnetic orbitails obtained for high and low spin states are not related. • Spin-purification correction becomes inaccurate for delocalized magnetic orbitals. • We use the natural orbitals of the broken symmetry state to build high spin state. • This new correction is made separately for each electron pair. • Our spin-purification correction is more accurate for delocalised magnetic orbitals.
Residual dipolar coupling constants and structure determination of large DNA duplexes
Energy Technology Data Exchange (ETDEWEB)
Mauffret, Olivier; Tevanian, Georges; Fermandjian, Serge [Institut Gustave-Roussy, Departement de Biologie et Pharmacologie Structurales (France)], E-mail: sfermand@igr.fr
2002-12-15
Several NMR works have shown that long-range information provided by residual dipolar couplings (RDCs) significantly improve the global structure definition of RNAs and DNAs. Most of these are based on the use of a large set of RDCs, the collect of which requires samples labeled with {sup 13}C, {sup 15}N, and sometimes, {sup 2}H. Here, we carried out torsion-angle dynamics simulations on a non-self complementary DNA fragment of 17 base-pairs, d(GGAAAATATCTAGCAGT).(ACTGCTAGAGATTTTCC). This reproduces the U5 LTR distal end of the HIV-1 cDNA that contains the enzyme integrase binding site. Simulations aimed at evaluating the impact of RDCs on the structure definition of long oligonucleotides, were performed in incorporating (i) nOe-distances at both < 4.5 A and < 5 A; (ii) a small set of {sup 13}C-{sup 1}H RDCs, easily detectable at the natural abundance, and (iii) a larger set of RDCs only accessible through the {sup 13}C labeling of DNAs. Agreement between a target structure and a simulated structure was measured in terms of precision and accuracy. Results allowed to define conditions in which accurate DNA structures can be determined. We confirmed the strong impact of RDCs on the structure determination, and, above all, we found that a small set of RDC constraints (ca. 50) detectable at the natural abundance is sufficient to accurately derive the global and local DNA duplex structures when used in conjunction with nOe-distances < 5 A.
DEFF Research Database (Denmark)
Enevoldsen, Thomas; Oddershede, Jens; Sauer, Stephan P. A.
1998-01-01
We present correlated calculations of the indirect nuclear spin-spin coupling constants of HD, HF, H2O, CH4, C2H2, BH, AlH, CO and N2 at the level of the second-order polarization propagator approximation (SOPPA) and the second-order polarization propagator approximation with coupled......-spin coupling constants, were used instead of the in general rather small basis sets used in previous studies. We find that for nearly all couplings the SOPPA(CCSD) method performs better than SOPPA....
Kairania, Robert; Gray, Ronald H; Kiwanuka, Noah; Makumbi, Fredrick; Sewankambo, Nelson K; Serwadda, David; Nalugoda, Fred; Kigozi, Godfrey; Semanda, John; Wawer, Maria J
2010-09-01
Disclosure of HIV sero-positive results among HIV-discordant couples in sub-Saharan Africa is generally low. We describe a facilitated couple counselling approach to enhance disclosure among HIV-discordant couples. Using unique identifiers, 293 HIV-discordant couples were identified through retrospective linkage of married or cohabiting consenting adults individually enrolled into a cohort study and into two randomised trials of male circumcision in Rakai, Uganda. HIV-discordant couples and a random sample of HIV-infected concordant and HIV-negative concordant couples (to mask HIV status) were invited to sensitisation meetings to discuss the benefits of disclosure and couple counselling. HIV-infected partners were subsequently contacted to encourage HIV disclosure to their HIV-uninfected partners. If the index positive partner agreed, the counsellor facilitated the disclosure of HIV results, and provided ongoing support. The proportion of disclosure was determined. Eighty-one per cent of HIV-positive partners in discordant relationships disclosed their status to their HIV-uninfected partners in the presence of the counsellor. The rates of disclosure were 81.3% in male HIV-positive and 80.2% in female HIV-positive discordant couples. Disclosure did not vary by age, education or occupation. In summary, disclosure of HIV-positive results in discordant couples using facilitated couple counselling approach is high, but requires a stepwise process of sensitisation and agreement by the infected partner.
Papp, P.; Matejčík, Š.; Mach, P.; Urban, J.; Paidarová, I.; Horáček, J.
2013-06-01
The method of analytic continuation in the coupling constant (ACCC) in combination with use of the statistical Padé approximation is applied to the determination of resonance energy and width of some amino acids and formic acid dimer. Standard quantum chemistry codes provide accurate data which can be used for analytic continuation in the coupling constant to obtain the resonance energy and width of organic molecules with a good accuracy. The obtained results are compared with the existing experimental ones.
Gerhold, P
2007-01-01
We consider a chirally invariant lattice Higgs-Yukawa model based on the Neuberger overlap operator. As a first step towards the eventual determination of Higgs mass bounds we study the phase diagram of the model analytically in the large Nf-limit. We present an expression for the effective potential at tree-level in the regime of small Yukawa and quartic coupling constants and determine the order of the phase transitions. In the case of strong Yukawa couplings the model effectively becomes an O(4)-symmetric non-linear sigma-model for all values of the quartic coupling constant. This leads to the existence of a symmetric phase also in the regime of large values of the Yukawa coupling constant. On finite and small lattices, however, strong finite volume effects prevent the expectation value of the Higgs field from vanishing thus obscuring the existence of the symmetric phase at strong Yukawa couplings.
Coupling approaches used in atmospheric entry models
Gritsevich, M. I.
2012-09-01
While a planet orbits the Sun, it is subject to impact by smaller objects, ranging from tiny dust particles and space debris to much larger asteroids and comets. Such collisions have taken place frequently over geological time and played an important role in the evolution of planets and the development of life on the Earth. Though the search for near-Earth objects addresses one of the main points of the Asteroid and Comet Hazard, one should not underestimate the useful information to be gleaned from smaller atmospheric encounters, known as meteors or fireballs. Not only do these events help determine the linkages between meteorites and their parent bodies; due to their relative regularity they provide a good statistical basis for analysis. For successful cases with found meteorites, the detailed atmospheric path record is an excellent tool to test and improve existing entry models assuring the robustness of their implementation. There are many more important scientific questions meteoroids help us to answer, among them: Where do these objects come from, what are their origins, physical properties and chemical composition? What are the shapes and bulk densities of the space objects which fully ablate in an atmosphere and do not reach the planetary surface? Which values are directly measured and which are initially assumed as input to various models? How to couple both fragmentation and ablation effects in the model, taking real size distribution of fragments into account? How to specify and speed up the recovery of a recently fallen meteorites, not letting weathering to affect samples too much? How big is the pre-atmospheric projectile to terminal body ratio in terms of their mass/volume? Which exact parameters beside initial mass define this ratio? More generally, how entering object affects Earth's atmosphere and (if applicable) Earth's surface? How to predict these impact consequences based on atmospheric trajectory data? How to describe atmospheric entry
Malček, Michal; Bučinský, Lukáš; Valko, Marián; Biskupič, Stanislav
2015-09-01
The presented paper is focused on the calculation of hyperfine coupling constants (HFCC) of Cu (2+) ion in water environment. To simulate the conditions of the electron paramagnetic resonance (EPR) experiment in aqueous phase, molecular dynamics using the density functional theory (DFT) was employed. In total three different functionals (BLYP, B3LYP, M06) were employed for studying their suitability in describing coordination of Cu (2+) by water molecules. The system of our interest was composed of one Cu (2+) cation surrounded by a selected number (between thirty and fifty) of water molecules. Besides the non-relativistic HFCCs (Fermi contact terms) of Cu (2+) also the four-component relativistic HFCC calculations are presented. The importance of the proper evaluation of HFCCs, the inclusion of spin-orbit term, for Cu (2+) containing systems (Neese, J. Chem. Phys. 118, 3939 2003; Almeida et al., Chem. Phys. 332, 176 2007) is confirmed at the relativistic four-component level of theory.
Directory of Open Access Journals (Sweden)
M.B. Riaz
2016-12-01
Full Text Available The aim of this article was to analyze the rotational flow of an Oldroyd-B fluid with fractional derivatives, induced by an infinite circular cylinder that applies a constant couple to the fluid. Such kind of problem in the settings of fractional derivatives has not been found in the literature. The solutions are based on an important remark regarding the governing equation for the non-trivial shear stress. The solutions that have been obtained satisfy all imposed initial and boundary conditions and can easily be reduced to the similar solutions corresponding to ordinary Oldroyd-B, fractional/ordinary Maxwell, fractional/ordinary second-grade, and Newtonian fluids performing the same motion. The obtained results are expressed in terms of Newtonian and non-Newtonian contributions. Finally, the influence of fractional parameters on the velocity, shear stress and a comparison between generalized and ordinary fluids is graphically underlined.
Energy Technology Data Exchange (ETDEWEB)
Typel, S.; Wolter, H.H. [Sektion Physik, Univ. Muenchen, Garching (Germany)
1998-06-01
Nuclear matter and ground state properties for (proton and neutron) semi-closed shell nuclei are described in relativistic mean field theory with coupling constants which depend on the vector density. The parametrization of the density dependence for {sigma}-, {omega}- and {rho}-mesons is obtained by fitting to properties of nuclear matter and some finite nuclei. The equation of state for symmetric and asymmetric nuclear matter is discussed. Finite nuclei are described in Hartree approximation, including a charge and an improved center-of-mass correction. Pairing is considered in the BCS approximation. Special attention is directed to the predictions for properties at the neutron and proton driplines, e.g. for separation energies, spin-orbit splittings and density distributions. (orig.)
Directory of Open Access Journals (Sweden)
M. Durga Prasad
2002-05-01
Full Text Available Abstract: A time dependent coupled cluster approach to the calculation of Resonance Raman excitation profiles on general anharmonic surfaces is presented. The vibrational wave functions on the ground electronic surface are obtained by the coupled cluster method (CCM. It is shown that the propagation of the vibrational ground state on the upper surface is equivalent to propagation of the vacuum state by an effective hamiltonian generated by the similarity transformation of the vibrational hamiltonian of that surface by the CCM wave operator of the lower surface up to a normalization constant. This time propagation is carried out by the time-dependent coupled cluster method in a time dependent frame. Numerical studies are presented to asses the validity of the approach.
Klijnsma, Thomas; Dissertori, Günther; Salam, Gavin P.
We present a determination of the strong coupling constant $\\alpha_s(m_Z)$ using inclusive top-quark pair production cross section measurements performed at the LHC and at the Tevatron. Following a procedure first applied by the CMS collaboration, we extract individual values of $\\alpha_s(m_Z)$ from measurements by different experiments at several centre-of-mass energies, using QCD predictions complete in NNLO perturbation theory, supplemented with NNLL approximations to all orders, and suitable sets of parton distribution functions. The determinations are then combined using a likelihood-based approach, where special emphasis is put on a consistent treatment of theoretical uncertainties and of correlations between various sources of systematic uncertainties. Our final combined result is $\\alpha_s(m_Z) = 0.1177^{+0.0034}_{-0.0036}$.
Lutnaes, Ola B; Ruden, Torgeir A; Helgaker, Trygve
2004-10-01
Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the capability of B3LYP to calculate these coupling constants accurately, taking properly into account the vibrational contributions. In this work, vibrationally corrected indirect spin-spin coupling constants were calculated using the B3LYP functional for 10 rigid unsubstituted and substituted hydrocarbons: ethyne, ethene, allene, cyclopropene, cyclopropane, cyclobutene, pyrrole, furan, thiophene and benzene. The resulting spin-spin constants were compared with the available experimental values. The basis sets in these calculations give indirect nuclear spin-spin coupling constants of ethyne that are almost converged to the basis-set limit, making the intrinsic error of the computational method and the error in equilibrium geometry the main sources of error. On average, the B3LYP functional overestimates the indirect nuclear spin-spin coupling constants in hydrocarbons by 10%.
Calzado, Carmen J; Ben Amor, Nadia; Maynau, Daniel
2014-07-14
This paper reports a theoretical analysis of the electronic structure and magnetic properties of a ferromagnetic Cu(II) [3×3] grid. A two-step strategy, combining calculations on the whole grid and on binuclear fragments, has been employed to evaluate all the magnetic interactions in the grid. The calculations confirm an S = 7/2 ground state, which is in accordance with the magnetisation versus field curve and the thermal dependence of the magnetic moment data. Only the first-neighbour coupling terms present non-negligible amplitudes, all of them in agreement with the structure and arrangement of the Cu 3d magnetic orbitals. The results indicate that the dominant interaction in the system is the antiferromagnetic coupling between the ring and the central Cu sites (J3 = J4 ≈ -31 cm(-1)). In the ring two different interactions can be distinguished, J1 = 4.6 cm(-1) and J2 = -0.1 cm(-1), in contrast to the single J model employed in the magnetic data fit. The calculated J values have been used to determine the energy level distribution of the Heisenberg magnetic states. The effective magnetic moment versus temperature plot resulting from this ab initio energy profile is in good agreement with the experimental curve and the fitting obtained with the simplified spin model, despite the differences between these two spin models. This study underlines the role that the theoretical evaluations of the coupling constants can play on the rationalisation of the magnetic properties of these complex polynuclear systems.
Theoretical and Experimental Approaches to the Dark Energy and the Cosmological Constant Problem
Borzou, Ahmad
2016-01-01
Theoretical and Experimental Approaches to the Dark Energy and theCosmological Constant ProblemAhmad Borzou, Ph.D.Advisor: Kenichi Hatakeyama, Ph.D.The cosmological constant problem is one of the most pressing problems ofphysics at this time. In this dissertation the problem and a set of widely-discussedtheoretical solutions to this problem are reviewed. It is shown that a recently developed Lorentz gauge theory of gravity can provide a natural solution. In this theorypresented here, the metric is not dynamical and it is shown that the Schwartzschildmetric is an exact solution. Also, it is proven that the de Sitter space is an exactvacuum solution and as a result the theory is able to explain the expansion of theuniverse with no need for dark energy. Renormalizability of the theory is studied aswell. It is also shown that, under a certain condition, the theory is power-countingrenormalizable.Supersymmetry provides an alternative solution to the cosmological problem aswell. The idea behind supersymmetry is rev...
The constant experience of self: conceptual approaches between Dewey and Mead
Directory of Open Access Journals (Sweden)
Tiago Barcelos Pereira Salgado
2012-09-01
Full Text Available We look at our article on a relational communicationapproach. In this sense, we seek to understandthe communication process from a praxeologicalmodel as elaborated by Louis Quéré (1991,rather than an epistemological model, seized in earlierformulations about the communicative practice.With pragmatism as a guideline of our argument,we are interested in understand and approach thenotions of self and experience as discussed by JohnDewey (1896, 1980, 2010 and George Herbert Mead(1934. Both concepts seem appropriate to thinkabout communication. Our purpose is then to seeto what extent we can reasonably argue that the selfis in constant experience and the implications thatpermeate this conceptual relationship.
Path integral approach for quantum motion on spaces of non-constant curvature according to Koenigs
Energy Technology Data Exchange (ETDEWEB)
Grosche, C. [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik
2006-08-15
In this contribution I discuss a path integral approach for the quantum motion on two-dimensional spaces according to Koenigs, for short ''Koenigs-Spaces''. Their construction is simple: One takes a Hamiltonian from two-dimensional flat space and divides it by a two-dimensional superintegrable potential. These superintegrable potentials are the isotropic singular oscillator, the Holt-potential, and the Coulomb potential. In all cases a non-trivial space of non-constant curvature is generated. We can study free motion and the motion with an additional superintegrable potential. For possible bound-state solutions we find in all three cases an equation of eighth order in the energy E. The special cases of the Darboux spaces are easily recovered by choosing the parameters accordingly. (orig.)
Dynamics of coupled field solitons: A collective coordinate approach
Indian Academy of Sciences (India)
Danial Saadatmand; Aliakbar Moradi Marjaneh; Mahdi Heidari
2014-10-01
In this paper we consider a class of systems of two coupled real scalar fields in bidimensional space-time, with the main motivation of studying classical stability of soliton solutions using collective coordinate approach. First, we present the class of systems of the collective coordinate equations which are derived using the presented method. After that, we follow the dynamics of the coupled fields with local inhomogeneity like a delta function potential wall as well as a delta function potential well. The results of the investigation of the two coupled fields are compared to each other and the differences are discussed. The method can predict most of the characters of the interaction.
DEFF Research Database (Denmark)
Zarycz, M. Natalia C.; Sauer, Stephan P. A.; Provasi, Patricio F.
2014-01-01
We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the 1J(C-H) coupling constant of CH4 using a decomposition into contributions from localized molecular orbitals and compare with the 1J(N-H) coupling constant in NH3. In particular we discuss the well...... known fact that uncorrelated coupled Hartree-Fock (CHF) calculations are not able to reproduce the UDS in methane. For this purpose we have implemented for the first time a localized molecular orbital analysis for the second order polarization propagator approximation with coupled cluster singles...... and doubles amplitudes - SOPPA(CCSD) in the DALTON program. Comparing the changes in the localized orbital contributions at the correlated SOPPA and SOPPA(CCSD) levels and at the uncorrelated CHF level, we find that the latter overestimates the effect of stretching the bond between the coupled atoms...
Bodegom, P. V.
2015-12-01
In recent years a number of approaches have been developed to provide alternatives to the use of plant functional types (PFTs) with constant vegetation characteristics for simulating vegetation responses to climate changes. In this presentation, an overview of those approaches and their challenges is given. Some new approaches aim at removing PFTs altogether by determining the combination of vegetation characteristics that would fit local conditions best. Others describe the variation in traits within PFTs as a function of environmental drivers, based on community assembly principles. In the first approach, after an equilibrium has been established, vegetation composition and its functional attributes can change by allowing the emergence of a new type that is more fit. In the latter case, changes in vegetation attributes in space and time as assumed to be the result intraspecific variation, genetic adaptation and species turnover, without quantifying their respective importance. Hence, it is assumed that -by whatever mechanism- the community as a whole responds without major time lags to changes in environmental drivers. Recently, we showed that intraspecific variation is highly species- and trait-specific and that none of the current hypotheses on drivers of this variation seems to hold. Also genetic adaptation varies considerably among species and it is uncertain whether it will be fast enough to cope with climate change. Species turnover within a community is especially fast in herbaceous communities, but much slower in forest communities. Hence, it seems that assumptions made may not hold for forested ecosystems, but solutions to deal with this do not yet exist. Even despite the fact that responsiveness of vegetation to environmental change may be overestimated, we showed that -upon implementation of trait-environment relationships- major changes in global vegetation distribution are projected, to similar extents as to those without such responsiveness.
Quantification of in Situ Biodegradation Rate Constants Using a Novel Combined Isotope Approach
Blum, P.; Sültenfuß, J.; Martus, P.
2014-12-01
Numerous studies have shown the enormous potential of the compound-specific isotope analysis (CSIA) for studying the biodegradation of organic compounds such as monoaromatic hydrocarbons (BTEX), polyaromatic hydrocarbons (PAH), chlorinated solvents and other organic contaminants and environmental transformation mechanisms in groundwater. In addition, two-dimensional isotope analysis such as carbon and hydrogen have been successfully studied indicating the potential to also investigate site-specific reaction mechanisms. The main objective of the current study however is to quantify real effective in situ biodegradation rate constants in a coal-tar contaminated aquifer by combining compound-specific isotope analysis (CSIA) and tracer-based (3H-3He) ground-water dating (TGD). Hence, groundwater samples are used to determine groundwater residence times, and carbon and hydrogen stable isotopes are analyzed for selected BTEX and PAH. The results of the hydrogen stable isotopes surprisingly indicate no isotope fractionation and therefore no biodegradation. In contrast, for stable carbon isotopes of selected BTEX such as o-xylene and toluene, isotope shifts are detected indicating active biodegradation under sulfate-reducing conditions. These and previous results of stable carbon isotopes show that only for o-xylene a clear evidence for biodegradation is possible for the studied site. Nevertheless, in combining these results with the groundwater residence times, which range between 1 year for the shallow wells (20 m below surface) and 41 years for the deeper wells (40 m below surface), it is feasible to effectively determine in situ biodegradation rate constants for o-xylene. Conversely, the outcome also evidently demonstrate the major limitations of the novel combined isotope approach for a successful implementation of monitored natural attenuation (MNA) at such field sites.
Gogu, C.; Yin, W.; Haftka, R.; Ifju, P.; Molimard, J.; Le Riche, R.; Vautrin, A.
2010-06-01
A major challenge in the identification of material properties is handling different sources of uncertainty in the experiment and the modelling of the experiment for estimating the resulting uncertainty in the identified properties. Numerous improvements in identification methods have provided increasingly accurate estimates of various material properties. However, characterizing the uncertainty in the identified properties is still relatively crude. Different material properties obtained from a single test are not obtained with the same confidence. Typically the highest uncertainty is associated with respect to properties to which the experiment is the most insensitive. In addition, the uncertainty in different properties can be strongly correlated, so that obtaining only variance estimates may be misleading. A possible approach for handling the different sources of uncertainty and estimating the uncertainty in the identified properties is the Bayesian method. This method was introduced in the late 1970s in the context of identification [1] and has been applied since to different problems, notably identification of elastic constants from plate vibration experiments [2]-[4]. The applications of the method to these classical pointwise tests involved only a small number of measurements (typically ten natural frequencies in the previously cited vibration test) which facilitated the application of the Bayesian approach. For identifying elastic constants, full field strain or displacement measurements provide a high number of measured quantities (one measurement per image pixel) and hence a promise of smaller uncertainties in the properties. However, the high number of measurements represents also a major computational challenge in applying the Bayesian approach to full field measurements. To address this challenge we propose an approach based on the proper orthogonal decomposition (POD) of the full fields in order to drastically reduce their dimensionality. POD is
Directory of Open Access Journals (Sweden)
Le Riche R.
2010-06-01
Full Text Available A major challenge in the identification of material properties is handling different sources of uncertainty in the experiment and the modelling of the experiment for estimating the resulting uncertainty in the identified properties. Numerous improvements in identification methods have provided increasingly accurate estimates of various material properties. However, characterizing the uncertainty in the identified properties is still relatively crude. Different material properties obtained from a single test are not obtained with the same confidence. Typically the highest uncertainty is associated with respect to properties to which the experiment is the most insensitive. In addition, the uncertainty in different properties can be strongly correlated, so that obtaining only variance estimates may be misleading. A possible approach for handling the different sources of uncertainty and estimating the uncertainty in the identified properties is the Bayesian method. This method was introduced in the late 1970s in the context of identification [1] and has been applied since to different problems, notably identification of elastic constants from plate vibration experiments [2]-[4]. The applications of the method to these classical pointwise tests involved only a small number of measurements (typically ten natural frequencies in the previously cited vibration test which facilitated the application of the Bayesian approach. For identifying elastic constants, full field strain or displacement measurements provide a high number of measured quantities (one measurement per image pixel and hence a promise of smaller uncertainties in the properties. However, the high number of measurements represents also a major computational challenge in applying the Bayesian approach to full field measurements. To address this challenge we propose an approach based on the proper orthogonal decomposition (POD of the full fields in order to drastically reduce their
A Hybrid Strong/Weak Coupling Approach to Jet Quenching
Casalderrey-Solana, Jorge; Milhano, José Guilherme; Pablos, Daniel; Rajagopal, Krishna
2014-01-01
We propose and explore a new hybrid approach to jet quenching in a strongly coupled medium. The basis of this phenomenological approach is to treat physics processes at different energy scales differently. The high-$Q^2$ processes associated with the QCD evolution of the jet from production as a single hard parton through its fragmentation, up to but not including hadronization, are treated perturbatively. The interactions between the partons in the shower and the deconfined matter within which they find themselves lead to energy loss. The momentum scales associated with the medium (of the order of the temperature) and with typical interactions between partons in the shower and the medium are sufficiently soft that strongly coupled physics plays an important role in energy loss. We model these interactions using qualitative insights from holographic calculations of the energy loss of energetic light quarks and gluons in a strongly coupled plasma, obtained via gauge/gravity duality. We embed this hybrid model ...
A QCD sum rules calculation of the ηcD*D and ηc Ds* Ds form factors and strong coupling constants
Rodrigues, B. Osório; Bracco, M. E.; Zanetti, C. M.
2017-10-01
We use the QCD sum rules for the three point correlation functions to compute the strong coupling constants of the meson vertices ηcD* D and ηc Ds* Ds. We consider perturbative and non-perturbative contributions, working up to dimension five on the OPE. The vertices were studied considering that each one of its three mesons are off-shell alternately. The vertex coupling constant is evaluated through the extrapolation of the three different form factors. The results obtained for the coupling constants are gηcD*D =5.23-1.38+1.80 and g ηc Ds* Ds =5.55-1.55+1.29.
Bacskay, George B.
1995-08-01
A theoretical study of the Fermi contact contribution to the HH and HD spin-spin coupling constant is reported, with special emphasis on its calculation using quantum chemical techniques over a wide range of internuclear distances, that has necessitated an extension of the existing methodology so the effects of near-degeneracy are properly treated. A detailed configuration interaction calculation on H 2 shows that as the molecule is stretched the coupling constant displays a sharp increase before decaying to zero as the molecule dissociates. Such distance dependence is reflected in the calculated vibrational averages of the coupling constant for HD that show a rapid increase with vibrational excitation.
Cooper-Sarkar, Amanda; The ATLAS collaboration
2016-01-01
The production of multijet final states at hadron colliders probes pQCD at several mass scales. The processes can also be used to probe the gluon density function of the proton. The ATLAS collaboration has measured the production of 4jets final states in in 20.3 /fb of data collected at a centerofmass energy of 8 TeV. The measurements have been performed differentially as a function of a variety of kinematic and topological observables, amongst others the rapidity separation between the leading two jets. The results are compared with stateoftheart theory calculations at NLO in pQCD, with the predictions of several MC generators as well as resummation calculations by in the HEJ approximation. The collaboration has also used multijets events in data taken at an effective integrated luminosity of 158 /pb at a centerofmass energy of 7 TeV to measure the transverse energy correlation and its asymmetry and derive a measurement of the strong coupling constant. The average charge and the multiplic...
Energy Technology Data Exchange (ETDEWEB)
Ananos, G.N.J. E-mail: gino@lafex.cbpf.br; Malbouisson, A.P.C. E-mail: adolfo@lafex.cbpf.bf; Svaiter, N.F. E-mail: nfuxsvai@lafex.cbpf.br
1999-05-10
By the concurrent use of two different resummation methods, the composite operator formalism and the Dyson-Schwinger equation, we re-examine the behavior at finite temperature of the O(N)-symmetric{lambda}phi (cursive,open) Greek{sup 4} model in a generic D-dimensional Euclidean space. In the cases D = 3 and D = 4, an analysis of the thermal behavior of the renormalized squared mass and coupling constant are carried out for all temperatures. It results that the thermal renormalized squared mass is positive and increases monotonically with the temperature. The behavior of the thermal coupling constant is quite different in odd- or even-dimensional space. In D = 3, the thermal coupling constant decreases up to a minimum value different from zero and then grows monotonically as the temperature increases. In the case D = 4, it is found that the thermal renormalized coupling constant tends, in the high-temperature limit, to a constant asymptotic value. Also for general D-dimensional Euclidean space, we are able to obtain a formula for the critical temperature of the second-order phase transition. This formula agrees with previous known values at D = 3 and D = 4.
Ananos, G N J; Svaiter, N F
1999-01-01
By the concurrent use of two different resummation methods, the composite operator formalism and the Dyson-Schwinger equation, we re-examine the behavior at finite temperature of the O(N)-symmetric lambda phi (cursive,open) Greek sup 4 model in a generic D-dimensional Euclidean space. In the cases D = 3 and D = 4, an analysis of the thermal behavior of the renormalized squared mass and coupling constant are carried out for all temperatures. It results that the thermal renormalized squared mass is positive and increases monotonically with the temperature. The behavior of the thermal coupling constant is quite different in odd- or even-dimensional space. In D = 3, the thermal coupling constant decreases up to a minimum value different from zero and then grows monotonically as the temperature increases. In the case D = 4, it is found that the thermal renormalized coupling constant tends, in the high-temperature limit, to a constant asymptotic value. Also for general D-dimensional Euclidean space, we are able to ...
Ducati, Lucas C; Marchenko, Alex; Autschbach, Jochen
2016-11-21
The influence of solvent (water) coordination and dynamics on the electronic structure and nuclear magnetic resonance (NMR) indirect spin-spin coupling (J-coupling) constants in a series of Tl-Pt bonded complexes is investigated using Kohn-Sham (KS) Car-Parrinello molecular dynamics (CPMD) and relativistic hybrid KS NMR calculations with and without coordination to water. Coordination of the Tl center by water molecules has a dramatic impact on (1)J(Tl-Pt) and other J-coupling constants. It is shown that a previous computational study of the same complexes using static optimized structures and nonhybrid functionals was correct about the important role of the solvent but obtained reasonable agreement with experimental NMR data because of a cancellation of substantial errors. For example, the CPMD trajectories show that on average the inner coordination shell of Tl is not saturated, as previously assumed, which leads to poor agreement with experiment when the J-coupling constants are averaged over the CPMD trajectories using NMR calculations with nonhybrid functionals. The combination of CPMD with hybrid KS NMR calculations provides a much more realistic computational model that reproduces the large magnitudes of (1)J(Tl-Pt) and the correct trends for other coupling constants. An analysis of (1)J(Tl-Pt) in terms of localized orbitals shows that the presence of coordinating water molecules increases the capacity for covalent interactions between Tl and Pt. There is pronounced multicenter bonding along the metal-metal axis of the complexes.
Damour, Thibault Marie Alban Guillaume
2003-01-01
We review some string-inspired theoretical models which incorporate a correlated spacetime variation of coupling constants while remaining naturally compatible both with phenomenological constraints coming from geochemical data (Oklo; Rhenium decay) and with present equivalence principle tests. Barring unnatural fine-tunings of parameters, a variation of the fine-structure constant as large as that recently ``observed'' by Webb et al. in quasar absorption spectra appears to be incompatible with these phenomenological constraints. Independently of any model, it is emphasized that the best experimental probe of varying constants are high-precision tests of the universality of free fall, such as MICROSCOPE and STEP. Recent claims by Bekenstein that fine-structure-constant variability does not imply detectable violations of the equivalence principle are shown to be untenable.
Espinosa, Juan F
2013-12-20
A novel methodology based on 1D- and 2D-TOCSY experiments is described for a quick and accurate measurement of proton-fluorine coupling constants in fluorinated organic compounds. The magnitude of the (1)H-(19)F coupling was measured from the displacement between the relayed peaks associated with the α or β spin state of the fluorine, and its relative sign was derived from the sense of the displacement.
Oba, Yuki; Kawatsu, Tsutomu; Tachikawa, Masanori
2016-08-01
The on-the-fly ab initio density functional path integral molecular dynamics (PIMD) simulations, which can account for both the nuclear quantum effect and thermal effect, were carried out to evaluate the structures and "reduced" isotropic hyperfine coupling constants (HFCCs) for muoniated and hydrogenated acetone radicals (2-muoxy-2-propyl and 2-hydoxy-2-propyl) in vacuo. The reduced HFCC value from a simple geometry optimization calculation without both the nuclear quantum effect and thermal effect is -8.18 MHz, and that by standard ab initio molecular dynamics simulation with only the thermal effect and without the nuclear quantum effect is 0.33 MHz at 300 K, where these two methods cannot distinguish the difference between muoniated and hydrogenated acetone radicals. In contrast, the reduced HFCC value of the muoniated acetone radical by our PIMD simulation is 32.1 MHz, which is about 8 times larger than that for the hydrogenated radical of 3.97 MHz with the same level of calculation. We have found that the HFCC values are highly correlated with the local molecular structures; especially, the Mu—O bond length in the muoniated acetone radical is elongated due to the large nuclear quantum effect of the muon, which makes the expectation value of the HFCC larger. Although our PIMD result calculated in vacuo is about 4 times larger than the measured experimental value in aqueous solvent, the ratio of these HFCC values between muoniated and hydrogenated acetone radicals in vacuo is in reasonable agreement with the ratio of the experimental values in aqueous solvent (8.56 MHz and 0.9 MHz); the explicit presence of solvent molecules has a major effect on decreasing the reduced muon HFCC of in vacuo calculations for the quantitative reproduction.
Oliveira, A Sofia F; Campos, Sara R R; Baptista, António M; Soares, Cláudio M
2016-06-01
Cytochrome c oxidases (CcOs) are the terminal enzymes of the respiratory chain in mitochondria and most bacteria. These enzymes reduce dioxygen (O(2)) to water and, simultaneously, generate a transmembrane electrochemical proton gradient. Despite their importance in the aerobic metabolism and the large amount of structural and biochemical data available for the A1-type CcO family, there is still no consensually accepted description of the molecular mechanisms operating in this protein. A substantial number of questions about the CcO's working mechanism remain to be answered, including how the protonation behavior of some key residues is modulated during a reduction cycle and how is the conformation of the protein affected by protonation. The main objective of this work was to study the protonation-conformation coupling in CcOs and identify the molecular factors that control the protonation state of some key residues. In order to directly capture the interplay between protonation and conformational effects, we have performed constant-pH MD simulations of an A1-type CcO inserted into a lipid bilayer in two redox states (oxidized and reduced) at physiological pH. From the simulations, we were able to identify several groups with unusual titration behavior that are highly dependent on the protein redox state, including the A-propionate from heme a and the D-propionate from heme a3, two key groups possibly involved in proton pumping. The protonation state of these two groups is heavily influenced by subtle conformational changes in the protein (notably of R481(I) and R482(I)) and by small changes in the hydrogen bond network.
DEFF Research Database (Denmark)
Provasi, Patricio F.; Caputo, María Cristina; Sauer, Stephan P. A.
2012-01-01
A theoretical study of FCCF:(HF)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH···p interactions and those with FH···FC hydrogen bonds. The indirect spin–spin coupling constants have been calculated ...
Babenko, V A
2016-01-01
We study relationship between the physical quantities that characterize pion-nucleon and nucleon-nucleon interaction on the basis of the fact that nuclear forces in the nucleon-nucleon system at low energies are mainly determined by the one-pion exchange mechanism. By making use of the recommended proton-proton low-energy scattering parameters, we obtain the following value for the charged pion-nucleon coupling constant g$_{\\pi ^{\\pm }}^{2}/4\\pi =14.55(13)$. Calculated value of this quantity is in excellent agreement with the experimental result g$_{\\pi ^{\\pm }}^{2}/4\\pi =14.52(26)$ of the Uppsala Neutron Research Group. At the same time, the obtained value of the charged pion-nucleon coupling constant differs markedly from the value of the neutral pion-nucleon coupling constant g$_{\\pi ^{0}}^{2}/4\\pi =13.55(13)$. Thus, our results show considerable charge splitting of the pion-nucleon coupling constant.
Polanco-Euán, E N; Sánchez-Colón, G; Bambah, B A
2016-01-01
The SU(3) octet states with baryon number B = 2, hexaquark dibaryons, are considered. Decay coupling constants sum rules for dibaryon octet into two ordinary baryon octets with ?$\\lambda_8$ first order SU(3) symmetry breaking are given. An SU(4) extension of the analysis is commented upon. Possibilities for the experimental observation of multibaryon and anti-multibaryon states are pointed out.
DEFF Research Database (Denmark)
Kirpekar, Sheela; Jensen, Hans Jørgen Aagaard; Oddershede, Jens
1997-01-01
Using the quadratic response function at the ab initio SCF level of approximation we have calculated the relativistic corrections from the spin-orbit Hamiltonian, HSO, to the indirect nuclear spin-spin coupling constants of XH4 (X = C, Si, Ge, and Sn). We find that the spin-orbit contributions to...
A robust, coupled approach for atomistic-continuum simulation.
Energy Technology Data Exchange (ETDEWEB)
Aubry, Sylvie; Webb, Edmund Blackburn, III (Sandia National Laboratories, Albuquerque, NM); Wagner, Gregory John; Klein, Patrick A.; Jones, Reese E.; Zimmerman, Jonathan A.; Bammann, Douglas J.; Hoyt, Jeffrey John (Sandia National Laboratories, Albuquerque, NM); Kimmer, Christopher J.
2004-09-01
This report is a collection of documents written by the group members of the Engineering Sciences Research Foundation (ESRF), Laboratory Directed Research and Development (LDRD) project titled 'A Robust, Coupled Approach to Atomistic-Continuum Simulation'. Presented in this document is the development of a formulation for performing quasistatic, coupled, atomistic-continuum simulation that includes cross terms in the equilibrium equations that arise due to kinematic coupling and corrections used for the calculation of system potential energy to account for continuum elements that overlap regions containing atomic bonds, evaluations of thermo-mechanical continuum quantities calculated within atomistic simulations including measures of stress, temperature and heat flux, calculation used to determine the appropriate spatial and time averaging necessary to enable these atomistically-defined expressions to have the same physical meaning as their continuum counterparts, and a formulation to quantify a continuum 'temperature field', the first step towards constructing a coupled atomistic-continuum approach capable of finite temperature and dynamic analyses.
A Calculation Approach to Elastic Constants of Crystallines at High Pressure and Finite Temperature
Institute of Scientific and Technical Information of China (English)
向士凯; 蔡灵仓; 张林; 经福谦
2002-01-01
Elastic constants of Na and Li metals are calculated successfully for temperatures up to 350K and pressures up to 30 GPa using a scheme without involving any adjustable parameter. Elastic constants are assumed to depend only on an effective pair potential that is only determined by the average interatomic distance. Temperature has an effect on elastic constants by way of charging the equilibrium. The elastic constants can be obtained by fitting the relationship between total energy and strain tensor using the new set of lattice parameters obtained by calculating displacement of atoms at the finite temperature and at a fixed pressure. The relationship between the effective pair potential and the interatomic distance is fitted by using a series of data of cohesive energy corresponding to lattice parameters.
Fleming, Donald G; Bridges, Michael D; Arseneau, Donald J; Chen, Ya Kun; Wang, Yan Alexander
2011-04-01
Reported here is the first μSR study of the muon (A(μ)) and proton (A(p)) β-hyperfine coupling constants (Hfcc) of muoniated sec-butyl radicals, formed by muonium (Mu) addition to 1-butene and to cis- and trans-2-butene. The data are compared with in vacuo spin-unrestricted MP2 and hybrid DFT/B3YLP calculations reported in the previous paper (I), which played an important part in the interpretation of the data. The T-dependences of both the (reduced) muon, A(μ)′(T), and proton, A(p)(T), Hfcc are surprisingly well explained by a simple model, in which the calculated Hfcc from paper I at energy minima of 0 and near ±120° are thermally averaged, assuming an energy dependence given by a basic 2-fold torsional potential. Fitted torsional barriers to A(μ)′(T) from this model are similar (~3 kJ/mol) for all muoniated butyl radicals, suggesting that these are dominated by ZPE effects arising from the C−Mu bond, but for A(p)(T) exhibit wide variations depending on environment. For the cis- and trans-2-butyl radicals formed from 2-butene, A(μ)′(T) exhibits clear discontinuities at bulk butene melting points, evidence for molecular interactions enhancing these muon Hfcc in the environment of the solid state, similar to that found in earlier reports for muoniated tert-butyl. In contrast, for Mu−sec-butyl formed from 1-butene, there is no such discontinuity. The muon hfcc for the trans-2-butyl radical are seemingly very well predicted by B3LYP calculations in the solid phase, but for sec-butyl from 1-butene, showing the absence of further interactions, much better agreement is found with the MP2 calculations across the whole temperature range. Examples of large proton Hfcc near 0 K are also reported, due to eclipsed C−H bonds, in like manner to C−Mu, which then also exhibit clear discontinuities in A(p)(T) at bulk melting points. The data suggest that the good agreement found between theory and experiment from the B3LYP calculations for eclipsed bonds in
Angeli, Celestino; Calzado, Carmen J
2012-07-21
The use of multireference perturbation theory (MRPT) for the calculation of the magnetic coupling in binuclear complexes has shown to give poor results if applied on a minimal active space complete active space self-consistent field (CASSCF) wavefunction. In this work, we identify the origin of this problem in the starting CASSCF orbitals, which are exceedingly localized on the metal atoms. Focusing on the case of antiferromagnetic systems, it is shown that the form of the active orbitals has a dramatic effect on the relative description of the neutral and ionic structures. Finally, a simple and computational inexpensive strategy is proposed for the calculation of a set of magnetic orbitals describing in a more balanced way the neutral and ionic structures. The use of these orbitals, instead the CASSCF ones, in minimal active space MRPT2 calculations leads to a marked improvement of the J values, which become in reasonable agreement with those obtained with the expensive high level difference dedicated configuration interaction approach and with the experimental values.
Energy Technology Data Exchange (ETDEWEB)
Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)
2014-10-21
We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the {sup 1}J(C–H) coupling constant of CH{sub 4} using a decomposition into contributions from localized molecular orbitals and compare with the {sup 1}J(N–H) coupling constant in NH{sub 3}. In particular, we discuss the well known fact that uncorrelated coupled Hartree-Fock (CHF) calculations are not able to reproduce the UDS in methane. For this purpose we have implemented for the first time a localized molecular orbital analysis for the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes—SOPPA(CCSD) in the DALTON program. Comparing the changes in the localized orbital contributions at the correlated SOPPA and SOPPA(CCSD) levels and at the uncorrelated CHF level, we find that the latter overestimates the effect of stretching the bond between the coupled atoms on the contribution to the coupling from the localized bonding orbital between these atoms. This disturbs the subtle balance between the molecular orbital contributions, which lead to the UDS in methane.
Indian Academy of Sciences (India)
Malaya K Nayak; Rajat K Chaudhuri
2009-09-01
Restricted active space (RAS) configuration interaction (CI) approach is employed to compute the , -odd interaction constant d for the ground ($^{2} \\sum_{1/2}$ ) state of YbF molecule. The present estimate of d = −1.164 × 1025 Hz/e-cm is expected to provide a reliable limit on the electron's electric dipole moment (EDM), e.
Dineykhan, M; Zhaugasheva, S A; Al Farabi Kazakh State National University. Almaty
2005-01-01
Multilayer nanocrystalline structure is represented by the electrostatic field inducted by total image charge, and the confinement potential for electrons is determined. Assuming that at a given distance the confinement potential is equal to the Coulomb repulsion and an interaction between electrons becomes spin-orbit, the constant of the spin-orbit interaction of electrons in nanostructures is determined. The dependence of the constant of the spin-orbit interaction on environment parameters and the distance between electrons is studied.
Vila, Jorge A.; Scheraga, Harold A.
2017-04-01
Assessment of the relative amounts of the forms of the imidazole ring of Histidine (His), namely the protonated (H+) and the tautomeric Nε2-H and Nδ1-H forms, respectively, is a challenging task in NMR spectroscopy. Indeed, their determination by direct observation of the 15N and 13C chemical shifts or the one-bond Csbnd H, 1JCH, Spin-Spin Coupling Constants (SSCC) requires knowledge of the "canonical" limiting values of these forms in which each one is present to the extent of 100%. In particular, at high-pH, an accurate determination of these "canonical" limiting values, at which the tautomeric forms of His coexist, is an elusive problem in NMR spectroscopy. Among different NMR-based approaches to treat this problem, we focus here on the computation, at the DFT level of theory, of the high-pH limiting value for the 1JCH SSCC of the imidazole ring of His. Solvent effects were considered by using the polarizable continuum model approach. The results of this computation suggest, first, that the value of 1JCε1H = 205 ± 1.0 Hz should be adopted as the canonical high-pH limiting value for this SSCC; second, the variation of 1JCε1H SSCC during tautomeric changes is minor, i.e., within ±1 Hz; and, finally, the value of 1JCδ2H SSCC upon tautomeric changes is large (15 Hz) indicating that, at high-pH or for non-protonated His at any pH, the tautomeric fractions of the imidazole ring of His can be predicted accurately as a function of the observed value of 1JCδ2H SSCC.
Prediction of ion-exchange column breakthrough curves by constant-pattern wave approach.
Lee, I-Hsien; Kuan, Yu-Chung; Chern, Jia-Ming
2008-03-21
The release of heavy metals from industrial wastewaters represents one of major threats to environment. Compared with chemical precipitation method, fixed-bed ion-exchange process can effectively remove heavy metals from wastewaters and generate no hazardous sludge. In order to design and operate fixed-bed ion-exchange processes successfully, it is very important to understand the column dynamics. In this study, the column experiments for Cu2+/H+, Zn2+/H+, and Cd2+/H+ systems using Amberlite IR-120 were performed to measure the breakthrough curves under varying operating conditions. The experimental results showed that total cation concentration in the mobile-phase played a key role on the breakthrough curves; a higher feed concentration resulted in an earlier breakthrough. Furthermore, the column dynamics was also predicted by self-sharpening and constant-pattern wave models. The self-sharpening wave model assuming local ion-exchange equilibrium could provide a simple and quick estimation for the breakthrough volume, but the predicted breakthrough curves did not match the experimental data very well. On the contrary, the constant-pattern wave model using a constant driving force model for finite ion-exchange rate provided a better fit to the experimental data. The obtained liquid-phase mass transfer coefficient was correlated to the flow velocity and other operating parameters; the breakthrough curves under varying operating conditions could thus be predicted by the constant-pattern wave model using the correlation.
A socio-emotional approach to couple therapy: linking social context and couple interaction.
Knudson-Martin, Carmen; Huenergardt, Douglas
2010-09-01
This paper introduces Socio-Emotional Relationship Therapy (SERT), an approach designed to intervene in socio-cultural processes that limit couples' ability to develop mutually supportive relationships, especially within heterosexual relationships. SERT integrates recent advances in neurobiology and the social context of emotion with social constructionist assumptions regarding the fluid and contextual nature of gender, culture, personal identities, and relationship patterns. It advances social constructionist practice through in-session experiential work focused on 4 conditions foundational to mutual support--mutual influence, shared vulnerability, shared relationship responsibility, and mutual attunement. In contrast to couple therapy models that mask power issues, therapist neutrality is not considered possible or desirable. Instead, therapists position themselves to counteract social inequalities. The paper illustrates how empathic engagement of a socio-culturally attuned therapist sets the stage for new socio-cultural experience as it is embodied neurologically and physically in the relationship and discusses therapy as societal intervention. 2010 © FPI, Inc.
Coupling impedances of small discontinuities: A general approach
Kurennoy, Sergey S.; Gluckstern, Robert L.; Stupakov, Gennady V.
1995-10-01
A general theory of the beam interaction with small discontinuities of the vacuum chamber of an accelerator is developed taking into account the reaction of radiated waves back on the discontinuity. The reactive impedance calculated earlier is reproduced as the first order and the resistive one as the second order of a perturbation theory based on this general approach. The theory also gives, in an easy and natural way, the analytical results for the frequencies and coupling impedances of the trapped modes due to small discontinuities on the vacuum chamber of a general cross section. Formulas for two important particular cases-a circular and a rectangular chamber-are presented.
Coupling impedances of small discontinuities: A general approach
Energy Technology Data Exchange (ETDEWEB)
Kurennoy, S.S.; Gluckstern, R.L. [Physics Department, University of Maryland, College Park, Maryland 20742 (United States); Stupakov, G.V. [Stanford Linear Accelerator Center, Stanford, California 94309 (United States)
1995-10-01
A general theory of the beam interaction with small discontinuities of the vacuum chamber of an accelerator is developed taking into account the reaction of radiated waves back on the discontinuity. The reactive impedance calculated earlier is reproduced as the first order and the resistive one as the second order of a perturbation theory based on this general approach. The theory also gives, in an easy and natural way, the analytical results for the frequencies and coupling impedances of the trapped modes due to small discontinuities on the vacuum chamber of a general cross section. Formulas for two important particular cases---a circular and a rectangular chamber---are presented.
DEFF Research Database (Denmark)
Lund, T.; Christensen, P.; Wilbrandt, Robert Walter
2003-01-01
Coupling rates between the radicals methyl, n-, sec-, tert-butyl and benzyl (R-.) and the aromatic radical anions of 1,4-dicyanonaphthalene, 9,10-dicyanoanthracene and fluorenone (A(-.)) have been obtained using a new laser-flash photolysis method. The radicals R-. and the radical anions A(-.) were...... generated by a photoinduced electron transfer reaction between the aromatic compound A and the alkyl or benzyl triphenylborate anion RB(Ph)(3)(-). For the first time the rate constants of the coupling reaction between methyl and benzyl radicals with aromatic radical anions have been obtained. For all...... of the radicals and the structure and standard potentials of the aromatic radical anions....
Energy Technology Data Exchange (ETDEWEB)
Abazov, V.M.; /Dubna, JINR; Abbott, B.; /Oklahoma U.; Abolins, M.; /Michigan State U.; Acharya, B.S.; /Tata Inst.; Adams, M.; /Illinois U., Chicago; Adams, T.; /Florida State U.; Aguilo, E.; /Alberta U. /Simon Fraser U. /York U., Canada /McGill U.; Ahsan, M.; /Kansas State U.; Alexeev, G.D.; /Dubna, JINR; Alkhazov, G.; /St. Petersburg, INP; Alton, A.; /Michigan U. /Northeastern U.
2009-11-01
We determine the strong coupling constant {alpha}{sub s} and its energy dependence from the p{sub T} dependence of the inclusive jet cross section in p{bar p} collisions at {radical}s = 1.96 TeV. The strong coupling constant is determined over the transverse momentum range 50 < p{sub T} < 145 GeV. Using perturbative QCD calculations to order {Omicron}({alpha}{sub s}{sup 3}) combined with {Omicron}({alpha}{sub s}{sup 4}) contributions from threshold corrections, we obtain {alpha}{sub s}(M{sub Z}) = 0.1173{sub -0.0049}{sup +0.0041}. This is the most precise result obtained at a hadron-hadron collider.
Black holes and running couplings: A comparison of two complementary approaches
Koch, Benjamin; Rioseco, Paola; Saueressig, Frank
2013-01-01
Black holes appear as vacuum solutions of classical general relativity which depend on Newton's constant and possibly the cosmological constant. At the level of a quantum field theory, these coupling constants typically acquire a scale-dependence. This proceedings briefly summarizes two complementary ways to incorporate this effect: the renormalization group improvement of the classical black hole solution based on the running couplings obtained within the gravitational Asymptotic Safety program and the exact solution of the improved equations of motion including an arbitrary scale dependence of the gravitational couplings. Remarkably the picture of the "quantum" black holes obtained from these very different improvement strategies is surprisingly similar.
Directory of Open Access Journals (Sweden)
Vyacheslav A. Chertkov
2003-02-01
Full Text Available Abstract: Complete analysis of 1H-NMR spectra of trans-1,2-dichlorocyclopentane and trans-1,2-dibromocyclopentane was performed with use of our total lineshape fitting algorithm VALISA. The resulting high precision spin-spin coupling constants were then applied to the problem of conformational analysis, yielding a continuos potential of pseudorotation for the studied compounds in CDCl3, CCl4, and CD3CN solutions.
Kurz, Alexander; Zerf, Nikolai
2012-01-01
We compute the three-loop QCD corrections to the decoupling constant for $\\alpha_s$ which relates the Minimal Supersymmetric Standard Model to Quantum Chromodynamics with five or six active flavours. The new results can be used to study the stability of $\\alpha_s$ evaluated at a high scale from the knowledge of its value at $M_Z$. We furthermore derive a low-energy theorem which allows the calculation of the coefficient function of the effective Higgs boson-gluon operator from the decoupling constant. This constitutes the first independent check of the matching coefficient to three loops.
Directory of Open Access Journals (Sweden)
Martins José C
2008-10-01
Full Text Available Abstract Background The advent of combinatorial chemistry has revived the interest in five-membered heterocyclic rings as scaffolds in pharmaceutical research. They are also the target of modifications in nucleic acid chemistry. Hence, the characterization of their conformational features is of considerable interest. This can be accomplished from the analysis of the 3JHH scalar coupling constants. Results A freely available program including an easy-to-use graphical user interface (GUI has been developed for the calculation of five-membered ring conformations from scalar coupling constant data. A variety of operational modes and parameterizations can be selected by the user, and the coupling constants and electronegativity parameters can be defined interactively. Furthermore, the possibility of generating high-quality graphical output of the conformational space accessible to the molecule under study facilitates the interpretation of the results. These features are illustrated via the conformational analysis of two 4'-thio-2'-deoxynucleoside analogs. Results are discussed and compared with those obtained using the original PSEUROT program. Conclusion A user-friendly Matlab interface has been developed and tested. This should considerably improve the accessibility of this kind of calculations to the chemical community.
Energy Technology Data Exchange (ETDEWEB)
Gouzevitch, Maxime
2008-12-15
In this analysis we have used the production of hard jets in neutral-current DIS for the extraction of the strong coupling constant {alpha}{sub s}. The jets have been selected in the NC DIS events at large momentum transvers 1505. Three jet observables normalized to the total NC DIS cross section have been used: Inclusive jet multiplicity as well as the production rates of 2-jet and 3-jet events. The prediction of the renormalization-group equation for the evolution of the strong coupling constant has been successfully tested for two orders of magnitude between Q=2 QeV to Q=122 GeV. The better precision on {alpha}{sub s}(m{sub Z}) has been obtained with the combination ob the three observables at Q{sup 2}>150 GeV{sup 2}: {alpha}{sub s}(m{sub Z})=0.1180{+-}0.0007(exp.){sub -0.0034}{sup +0.0050}(th.){+-}0.0017(pdf.).
Buiochi, F.; Kiyono, C. Y.; Peréz, N.; Adamowski, J. C.; Silva, E. C. N.
A new systematic and efficient algorithm to obtain the ten complex constants of piezoelectric materials belonging to the 6 mm symmetry class was developed. A finite element method routine was implemented in Matlab using eight-node axisymmetric elements. The algorithm raises the electrical conductance and resistance curves and calculates the quadratic difference between the experimental and numerical curves. Finally, to minimize the difference, an optimization algorithm based on the "Method of Moving Asymptotes" (MMA) is used. The algorithm is able to adjust the curves over a wide frequency range obtaining the real and imaginary parts of the material properties simultaneously.
Eshuis, Nan; Aspers, Ruud L. E. G.; van Weerdenburg, Bram J. A.; Feiters, Martin C.; Rutjes, Floris P. J. T.; Wijmenga, Sybren S.; Tessari, Marco
2016-04-01
SABRE (Signal Amplification By Reversible Exchange) nuclear spin hyperpolarization method can provide strongly enhanced NMR signals as a result of the reversible association of small molecules with para-hydrogen (p-H2) at an iridium metal complex. The conversion of p-H2 singlet order to enhanced substrate proton magnetization within such complex is driven by the scalar coupling interactions between the p-H2 derived hydrides and substrate nuclear spins. In the present study these long-range homonuclear couplings are experimentally determined for several SABRE substrates using an NMR pulse sequence for coherent hyperpolarization transfer at high magnetic field. Pyridine and pyrazine derivatives appear to have a similar ∼1.2 Hz 4J coupling to p-H2 derived hydrides for their ortho protons, and a much lower 5J coupling for their meta protons. Interestingly, the 4J hydride-substrate coupling for five-membered N-heterocyclic substrates is well below 1 Hz.
Tenti, Lorenzo; Maynau, Daniel; Angeli, Celestino; Calzado, Carmen J
2016-07-21
A new strategy based on orthogonal valence-bond analysis of the wave function combined with intermediate Hamiltonian theory has been applied to the evaluation of the magnetic coupling constants in two AF systems. This approach provides both a quantitative estimate of the J value and a detailed analysis of the main physical mechanisms controlling the coupling, using a combined perturbative + variational scheme. The procedure requires a selection of the dominant excitations to be treated variationally. Two methods have been employed: a brute-force selection, using a logic similar to that of the CIPSI approach, or entanglement measures, which identify the most interacting orbitals in the system. Once a reduced set of excitations (about 300 determinants) is established, the interaction matrix is dressed at the second-order of perturbation by the remaining excitations of the CI space. The diagonalization of the dressed matrix provides J values in good agreement with experimental ones, at a very low-cost. This approach demonstrates the key role of d → d* excitations in the quantitative description of the magnetic coupling, as well as the importance of using an extended active space, including the bridging ligand orbitals, for the binuclear model of the intermediates of multicopper oxidases. The method is a promising tool for dealing with complex systems containing several active centers, as an alternative to both pure variational and DFT approaches.
Inotani, Daisuke; van Wyk, Pieter; Ohashi, Yoji
2017-02-01
We theoretically investigate the specific heat CV at constant volume in the normal state of a p-wave interacting Fermi gas. Including fluctuations in the p-wave Cooper channel within the framework of the strong-coupling theory developed by Nozières and Schmitt-Rink, we clarify how CV as a function of temperature varies, as one moves from the weak-coupling regime to the strong-coupling limit. In the weak-coupling regime, CV is shown to be enhanced by p-wave pairing fluctuations, near the superfluid phase transition temperature Tc. Similar enhancement of CV(T ≃ Tc) is also obtained in the strong-coupling regime, which, however, reflects that system is close an ideal Bose gas of p-wave two-body bound molecules. Using these results, we classify the normal state into (1) the normal Fermi gas regime, (2) the p-wave molecular Bose gas regime, and (3) the region between the two, where p-wave pairing fluctuations are dominant. Since the current experiments can only access the normal phase of a p-wave interacting Fermi gas, our results would be useful for experiments to understand strong-coupling properties of this Fermi system above Tc.
A compensatory algorithm for the slow-down effect on constant-time-separation approaches
Abbott, Terence S.
1991-01-01
In seeking methods to improve airport capacity, the question arose as to whether an electronic display could provide information which would enable the pilot to be responsible for self-separation under instrument conditions to allow for the practical implementation of reduced separation, multiple glide path approaches. A time based, closed loop algorithm was developed and simulator validated for in-trail (one aircraft behind the other) approach and landing. The algorithm was designed to reduce the effects of approach speed reduction prior to landing for the trailing aircraft as well as the dispersion of the interarrival times. The operational task for the validation was an instrument approach to landing while following a single lead aircraft on the same approach path. The desired landing separation was 60 seconds for these approaches. An open loop algorithm, previously developed, was used as a basis for comparison. The results showed that relative to the open loop algorithm, the closed loop one could theoretically provide for a 6 pct. increase in runway throughput. Also, the use of the closed loop algorithm did not affect the path tracking performance and pilot comments indicated that the guidance from the closed loop algorithm would be acceptable from an operational standpoint. From these results, it is concluded that by using a time based, closed loop spacing algorithm, precise interarrival time intervals may be achievable with operationally acceptable pilot workload.
Directory of Open Access Journals (Sweden)
Abeer Abd-Alla EL-Helbawy
2016-09-01
Full Text Available The accelerated life tests provide quick information on the life time distributions by testing materials or products at higher than basic conditional levels of stress such as pressure, high temperature, vibration, voltage or load to induce failures. In this paper, the acceleration model assumed is log linear model. Constant stress tests are discussed based on Type I and Type II censoring. The Kumaraswmay Weibull distribution is used. The estimators of the parameters, reliability, hazard rate functions and p-th percentile at normal condition, low stress, and high stress are obtained. In addition, credible intervals for parameters of the models are constructed. Optimum test plan are designed. Some numerical studies are used to solve the complicated integrals such as Laplace and Markov Chain Monte Carlo methods.
A geometric approach to higher-order Riccati chain: Darboux polynomials and constants of the motion
Energy Technology Data Exchange (ETDEWEB)
Carinena, Jose F; Ranada, Manuel F [Departamento de Fisica Teorica, Facultad de Ciencias, Universidad de Zaragoza, 50009 Zaragoza (Spain); Guha, Partha, E-mail: jfc@unizar.e, E-mail: partha@bose.res.i, E-mail: mfran@unizar.e [Max Planck Institute for Mathematics in the Sciences Inselstrasse 22, D-04103 Leipzig (Germany)
2009-06-01
The properties of higher-order Riccati equations are investigated. The second-order equation is a Lagrangian system and can be studied by using the symplectic formalism. The second-, third- and fourth-order cases are studied by proving the existence of Darboux functions. The corresponding cofactors are obtained and some related properties are discussed. The existence of generators of t-dependent constants of motion is also proved and then the expressions of the associated time-dependent first integrals are explicitly obtained. The connection of these time-dependent first integrals with the so-called master symmetries, characterizing some particular Hamiltonian systems, is also discussed. Finally the general n-th-order case is analyzed.
Anderson, David; Yunes, Nicolás
2017-09-01
Scalar-tensor theories of gravity modify general relativity by introducing a scalar field that couples nonminimally to the metric tensor, while satisfying the weak-equivalence principle. These theories are interesting because they have the potential to simultaneously suppress modifications to Einstein's theory on Solar System scales, while introducing large deviations in the strong field of neutron stars. Scalar-tensor theories can be classified through the choice of conformal factor, a scalar that regulates the coupling between matter and the metric in the Einstein frame. The class defined by a Gaussian conformal factor with a negative exponent has been studied the most because it leads to spontaneous scalarization (i.e. the sudden activation of the scalar field in neutron stars), which consequently leads to large deviations from general relativity in the strong field. This class, however, has recently been shown to be in conflict with Solar System observations when accounting for the cosmological evolution of the scalar field. We here study whether this remains the case when the exponent of the conformal factor is positive, as well as in another class of theories defined by a hyperbolic conformal factor. We find that in both of these scalar-tensor theories, Solar System tests are passed only in a very small subset of coupling parameter space, for a large set of initial conditions compatible with big bang nucleosynthesis. However, while we find that it is possible for neutron stars to scalarize, one must carefully select the coupling parameter to do so, and even then, the scalar charge is typically 2 orders of magnitude smaller than in the negative-exponent case. Our study suggests that future work on scalar-tensor gravity, for example in the context of tests of general relativity with gravitational waves from neutron star binaries, should be carried out within the positive coupling parameter class.
Mapping the Generator Coordinate Method to the Coupled Cluster Approach
Stuber, Jason L
2015-01-01
The generator coordinate method (GCM) casts the wavefunction as an integral over a weighted set of non-orthogonal single determinantal states. In principle this representation can be used like the configuration interaction (CI) or shell model to systematically improve the approximate wavefunction towards an exact solution. In practice applications have generally been limited to systems with less than three degrees of freedom. This bottleneck is directly linked to the exponential computational expense associated with the numerical projection of broken symmetry Hartree-Fock (HF) or Hartree-Fock-Bogoliubov (HFB) wavefunctions and to the use of a variational rather than a bi-variational expression for the energy. We circumvent these issues by choosing a hole-particle representation for the generator and applying algebraic symmetry projection, via the use of tensor operators and the invariant mean (operator average). The resulting GCM formulation can be mapped directly to the coupled cluster (CC) approach, leading...
$T$-Matrix Approach to Strongly Coupled QGP
Liu, Shuai Y F
2016-01-01
Based on a thermodynamic $T$-matrix approach we extract the potential $V$ between two static charges in the quark-gluon plasma (QGP) from fits to the pertinent lattice-QCD free energy. With suitable relativistic corrections we utilize this new potential to compute heavy-quark transport coefficients and compare the results to previous calculations using either $F$ or $U$ as potential. We then discuss a generalization of the $T$-matrix re-summation to a "matrix $\\log$" re-summation of $t$-channel diagrams for the grand partition function of the QGP in the Luttinger-Ward skeleton diagram formalism. With $V$ as a non-perturbative driving kernel in the light-parton sector, we obtain the QGP equation of state from fits to lattice-QCD data. The resulting light-parton spectral functions are characterized by large thermal widths at small momenta, indicating the dissolution of quasi-particles in a strongly coupled QGP.
Kutateladze, Andrei G; Mukhina, Olga A
2015-05-15
We previously developed a reliable method for multiparametric scaling of Fermi contacts to achieve fast and accurate prediction of proton-proton spin-spin coupling constants (SSCC) in (1)H NMR. We now report that utilization of NBO hybridization coefficients for carbon atoms in the involved C-H bonds allows for a significant simplification of this parametric scheme, requiring only four general types of SSCCs: geminal, vicinal, 1,3-, and long-range constants. The method is optimized for inexpensive B3LYP/6-31G(d) molecular geometries. A new DU8 basis set, based on a training set of 475 experimental spin-spin coupling constants, is developed for hydrogen and common non-hydrogen atoms (Li, B, C, N, O, F, Si, P, S, Cl, Se, Br, I) to calculate Fermi contacts. On a test set of 919 SSCCs from a diverse collection of natural products and complex synthetic molecules the method gave excellent accuracy of 0.29 Hz (rmsd) with the maximum unsigned error not exceeding 1 Hz.
Cirilo-Lombardo, Diego Julio; Dorokhov, Alexander
2014-01-01
One of the main features of unified models, based on affine geometries, is that all possible interactions and fields naturally arise under the same standard. Here, we consider, from the effective Lagrangian of the theory, the torsion induced 4-fermion interaction. In particular, how this interaction affects the cosmological term, supposing that a condensation occurs for quark fields during the quark-gluon/hadron phase transition in the early universe. We explicitly show that there is no parity-violating pseudo-scalar density, dual to the curvature tensor (Holst term) and the spinor-bilinear scalar density has no mixed couplings of A-V form. On the other hand, the space-time dimensionality cannot be constrained from multidimensional phenomenological models admitting torsion.
Energy Technology Data Exchange (ETDEWEB)
Bjoerheim, Jens; Abrahamsen, Torveig Weum; Kristensen, Annette Torgunrud; Gaudernack, Gustav; Ekstroem, Per O
2003-05-15
Melting gel techniques have proven to be amenable and powerful tools in point mutation and single nucleotide polymorphism (SNP) analysis. With the introduction of commercially available capillary electrophoresis instruments, a partly automated platform for denaturant capillary electrophoresis with potential for routine screening of selected target sequences has been established. The aim of this article is to demonstrate the use of automated constant denaturant capillary electrophoresis (ACDCE) in single nucleotide polymorphism analysis of various target sequences. Optimal analysis conditions for different single nucleotide polymorphisms on ACDCE are evaluated with the Poland algorithm. Laboratory procedures include only PCR and electrophoresis. For direct genotyping of individual SNPs, the samples are analyzed with an internal standard and the alleles are identified by co-migration of sample and standard peaks. In conclusion, SNPs suitable for melting gel analysis based on theoretical thermodynamics were separated by ACDCE under appropriate conditions. With this instrumentation (ABI 310 Genetic Analyzer), 48 samples could be analyzed without any intervention. Several institutions have capillary instrumentation in-house, thus making this SNP analysis method accessible to large groups of researchers without any need for instrument modification.
Energy Technology Data Exchange (ETDEWEB)
Hsiung, T.H.; Thodos, G.
1975-06-01
Northwestern University developed an alternate method to help predict vapor-liquid equilibrium constants without an equation of state by using the fundamental properties associated with the pure-state components and the critical pressure of the mixture. The method consists of developing correlations to help predict K-constants for other aliphatic binary mixtures not containing methane from vapor-liquid equilibrium measurements available in the literature for the 3 binaries of the system ethane-butane-heptane. This approach was tested for 7 other binaries (ethane/n-hexane, propane/i-butane, propane/i-butane, propane/n-pentane, propane/i-pentane, poprane/n-decane, and propylene/i-butane). The K-values obtained displayed good agreement with experimental measurements, especially in the vicinity of the critical point.
Reinsperger, Tony; Luy, Burkhard
2014-02-01
Heteronuclear one-bond couplings are of interest for various aspects of structural analysis of small organic molecules, including for example the distinction of axial and equatorial protons or the use of RDCs as angular constraints. Such couplings are most easily measured from pure doublets in HSQC-type spectra. Recently, the fully decoupled RESET HSQC experiment was reported and several other so-called pure-shift methods followed that allow for the removal of splittings due to homonuclear scalar interactions in one and two-dimensional NMR. In this work we present broadband homonuclear decoupled CLIP/CLAP-RESET experiments based on an isotope-selective BIRD filter element using a recently reported improved version of Zangger-Sterk data chunking. The concatenated FIDs result in multiplets in which most homonuclear splittings are removed while the heteronuclear one-bond couplings are retained. Couplings can be extracted in an IPAP fashion without scaling of subspectra by the use of optimized coherence transfer elements like the COB-INEPT. The method leads to complete homonuclear decoupling for CH groups and CH3 groups in isotropic samples, but leaves residual splittings with antiphase contributions for e.g. CH2 groups due to (2)JHH coupling evolution that is not affected by the BIRD element. For this case we present a constant-time version of the proposed BIRD decoupling scheme with full homonuclear decoupling. In addition, the effects of strong coupling are discussed. Strong coupling artifacts cannot be circumvented, but the proposed experiments allow their distinct recognition.
Mihaila, Luminita N; Steinhauser, Matthias
2012-01-01
We compute the beta functions for the three gauge couplings of the Standard Model in the minimal subtraction scheme to three loops. We take into account contributions from all sectors of the Standard Model. The calculation is performed using both Lorenz gauge in the unbroken phase of the Standard Model and background field gauge in the spontaneously broken phase. Furthermore, we describe in detail the treatment of $\\gamma_5$ and present the automated setup which we use for the calculation of the Feynman diagrams. It starts with the generation of the Feynman rules and leads to the bare result for the Green's function of a given process.
Convergent Close-Coupling Approach to Electron-Atom Collisions
Bray, Igor; Stelbovics, Andris
2007-01-01
It was with great pleasure and honour to accept the invitation to make a presentation at the symposium celebrating the life-long work of Aaron Temkin and Richard Drachman. The work of Aaron Temkin was particularly influential on our own during the development of the CCC method for electron-atom collisions. There are a number of key problems that need to be dealt with when developing a general computational approach to such collisions. Traditionally, the electron energy range was subdivided into the low, intermediate, and high energies. At the low energies only a finite number of channels are open and variational or close-coupling techniques could be used to obtain accurate results. At high energies an infinite number of discrete channels and the target continuum are open, but perturbative techniques are able to yield accurate results. However, at the intermediate energies perturbative techniques fail and computational approaches need to be found for treating the infinite number of open channels. In addition, there are also problems associated with the identical nature of electrons and the difficulty of implementing the boundary conditions for ionization processes. The beauty of the Temkin-Poet model of electron-hydrogen scattering is that it simplifies the full computational problem by neglecting any non-zero orbital angular momenta in the partial-wave expansion, without loosing the complexity associated with the above-mentioned problems. The unique nature of the problem allowed for accurate solution leading to benchmark results which could then be used to test the much more general approaches to electron-atom collision problems. The immense value of the Temkin-Poet model is readily summarised by the fact that the initial papers of Temkin and Poet have been collectively cited around 250 times to date and are still being cited in present times. Many of the citations came from our own work during the course of the development of the CCC method, which we now describe.
Gonçalves, Mateus A.; Peixoto, Fernando C.; da Cunha, Elaine F. F.; Ramalho, Teodorico C.
2014-08-01
Magnetite is an iron oxide widely used as contrast agent in MRI, receiving considerable interest from nanoscience and nanotechnology. In this work, the face 1 0 0 of the magnetite structure was studied with water in order to obtain 1H hyperfine coupling constants (HFCCs). Molecular dynamics (MD) calculations were performed using the ReaxFF program and for statistical inefficiency, structures were selected for HFCC and NMR calculations. From our theoretical findings, the magnetite in solution considerably increases the 1H HFCC of water molecules. From our results, it is essential to incorporate the dynamics and solvent effects into NMR calculations of relaxation parameters.
Wetmore, Stacey D.; Eriksson, Leif A.; Boyd, Russell J.
1998-12-01
The hyperfine coupling constants (HFCCs) in the hydroxyl radical are investigated through comparison of results obtained from a variety of quantum chemical methods. The couplings obtained from the multi-reference configuration interaction (MRCI) wave function, built upon the restricted open-shell Hartree-Fock (ROHF) reference determinant, are investigated in terms of the basis set, the configuration selection energy threshold, and the size of the reference space. Overall results which converge to the experimental couplings are obtained for hydrogen, but not for oxygen. In particular, the MRCI method shows no improvement over density functional theory (the B3LYP functional), for the calculation of Aiso(17O). On the other hand, results in excellent agreement with experiment are obtained through the use of the quadratic configuration interaction (QCISD) method based on the unrestricted HF (UHF) reference determinant with the identical basis sets. Examination of UHF and ROHF based coupled-cluster methods, CCSD and CCSD(T), indicates that once a high enough level of electron correlation is included, the oxygen HFCC is independent of the form of the reference determinant. Unlike the ROHF-CCSD method, which yields reliable results once the effects of triple excitations have been taken into account, the MRCI wave function cannot easily be adjusted to account for the inadequacies of the ROHF reference determinant in order to accurately predict 17O HFCCs.
Shore, G M
2006-01-01
The QCD formulae for the radiative decays $\\eta,\\eta'\\to\\c\\c$, and the corresponding Dashen--Gell-Mann--Oakes--Renner relations, differ from conventional PCAC results due to the gluonic $U(1)_A$ axial anomaly. This introduces a critical dependence on the gluon topological susceptibility. In this paper, we revisit our earlier theoretical analysis of radiative pseudoscalar decays and the DGMOR relations and extract explicit experimental values for the decay constants. This is our main result. The flavour singlet DGMOR relation is the generalisation of the Witten-Veneziano formula beyond large $N_c$, so we are able to give a quantitative assessment of the realisation of the $1/N_c$ expansion in the $U(1)_A$ sector of QCD. Applications to other aspects of $\\eta'$ physics, including the relation with the first moment sum rule for the polarised photon structure function $g_1^\\c$, are highlighted. The $U(1)_A$ Goldberger-Treiman relation is extended to accommodate SU(3) flavour breaking and the implications of a mor...
T-Matrix Approach to Strongly Coupled QGP
Liu, Shuai Y. F.; Rapp, Ralf
2017-01-01
Based on a thermodynamic T-matrix approach we extract the potential V between two static charges in the quark-gluon plasma (QGP) from ts to the pertinent lattice-QCD free energy. With suitable relativistic corrections we utilize this new potential to compute heavy-quark transport coefficients and compare the results to previous calculations using either F or U as potential. We then discuss a generalization of the T-matrix re-summation to a “matrix log” re-summation of t-channel diagrams for the grand partition function of the QGP in the Luttinger-Ward skeleton diagram formalism. With V as a non-perturbative driving kernel in the light-parton sector, we obtain the QGP equation of state from ts to lattice-QCD data. The resulting light-parton spectral functions are characterized by large thermal widths at small momenta, indicating the dissolution of quasi-particles in a strongly coupled QGP.
Energy Technology Data Exchange (ETDEWEB)
Papp, P., E-mail: papp@fmph.uniba.sk [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynská dolina, 84248 Bratislava (Slovakia); Matejčík, Š. [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynská dolina, 84248 Bratislava (Slovakia); Mach, P.; Urban, J. [Department of Nuclear Physics and Biophysics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynská dolina, 84248 Bratislava (Slovakia); Paidarová, I. [J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, CZ-182 23 Praha 8 (Czech Republic); Horáček, J., E-mail: horacek@mbox.troja.mff.cuni.cz [Charles University, Faculty of Mathematics and Physics, V Holešovičkách 2, CZ-180 00 Praha 8 (Czech Republic)
2013-06-03
Highlights: • The anions are stabilized by additional charges on the nuclei. • The energy dependence of anions and neutrals on nuclear charges are calculated by ab initio methods. • Resonance energies and widths are obtained from the energy data by analytical continuation with Padé approximation. • The resonance energies and widths of amino acids are compared with Nestmann–Peyerimhoff’s method and with experiment. • The resonance energies and (widths) of formic acid monomer and dimer are 2.09 (0.33) eV and 1.7 (0.13) eV, respectively. - Abstract: The method of analytic continuation in the coupling constant (ACCC) in combination with use of the statistical Padé approximation is applied to the determination of resonance energy and width of some amino acids and formic acid dimer. Standard quantum chemistry codes provide accurate data which can be used for analytic continuation in the coupling constant to obtain the resonance energy and width of organic molecules with a good accuracy. The obtained results are compared with the existing experimental ones.
van Wüllen, Christoph
2009-10-29
Antiferromagnetic coupling in multinuclear transition metal complexes usually leads to electronic ground states that cannot be described by a single Slater determinant and that are therefore difficult to describe by Kohn-Sham density functional methods. Density functional calculations in such cases are usually converged to broken symmetry solutions which break spin and, in many cases, also spatial symmetry. While a procedure exists to extract isotropic Heisenberg (exchange) coupling constants from such calculations, no such approach is yet established for the calculation of magnetic anisotropy energies or zero field splitting parameters. This work proposes such a procedure. The broken symmetry solutions are not only used to extract the exchange couplings but also single-ion D tensors which are then used to construct a (phenomenological) spin Hamiltonian, from which the magnetic anisotropy and the zero-field energy levels can be computed. The procedure is demonstrated for a bi- and a trinuclear Mn(III) model compound.
Finite Element Approach for Coupled Striplines Embedded in Dielectric Material
Directory of Open Access Journals (Sweden)
Matthew N.O. Sadiku
2013-03-01
Full Text Available In this paper, we present finite element method (FEM to investigate the quasi-static analysis of two dimensional (2D shielded two coupled stripline structures for microelectronic devices. In the proposed method, we specifically determine the values of capacitance per unit length and inductance per unit length of shielded two vertically coupled striplines and shielded two coupled striplines embedded in dielectric material. Extensive simulation results are presented, and some comparative results are given by other methods and found them to be in excellent agreement. Furthermore, we determine the quasi-TEM spectral for the potential distribution of these shielded two coupled striplines.
Augspurger, Joseph D.; Dykstra, Clifford E.
1993-08-01
Molecular Sternheimer shielding constants, γ, the proportionality constants relating the electric field gradient at a quadrupolar nucleus to an external electric field gradient are usually introduced phenomenologically. In this report, we take a comprehensive view of the sensitivity of the electric field gradient at a nucleus to arbitrary external electrical potentials and we show how the response can be obtained from analytically determined properties via derivative Hartree-Fock theory. From application of this ab initio technique, values have been obtained for the first and second order changes in nuclear quadrupole coupling with respect to external fields and field gradients, as well as nearby ideal multipole moments, for HCN and HCl. These values have been used to evaluate the change in the nuclear quadrupole coupling for several weakly bound complexes and to provide a nonempirical approach to relative effects on Sternheimer shielding. In weak molecular complexes, the effect of uniform fields can be as sizable as the effect of external field gradients in the overall change in nuclear quadrupole coupling, and so the underlying issue of convergence of multipolar expansions is considered over a range of geometries. This is important for structural interpretations of both nuclear magnetic resonance (NMR) and microwave data, and a simple formula, representing a practical point of truncation, is presented for quadrupole coupling analysis.
Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al.
Tian, Li-Yun; Hu, Qing-Miao; Yang, Rui; Zhao, Jijun; Johansson, Börje; Vitos, Levente
2015-08-12
Special quasi-random structure (SQS) and coherent potential approximation (CPA) are techniques widely employed in the first-principles calculations of random alloys. Here we scrutinize these approaches by focusing on the local lattice distortion (LLD) and the crystal symmetry effects. We compare the elastic parameters obtained from SQS and CPA calculations, taking the random face-centered cubic (fcc) Ti(1-x)Al(x) (0 ≤ x ≤ 1) alloy as an example of systems with components showing different electronic structures and bonding characteristics. For the CPA and SQS calculations, we employ the Exact Muffin-Tin Orbitals (EMTO) method and the pseudopotential method as implemented in the Vienna Ab initio Simulation Package (VASP), respectively. We show that the predicted trends of the VASP-SQS and EMTO-CPA parameters against composition are in good agreement with each other. The energy associated with the LLD increases with x up to x = 0.625 ~ 0.750 and drops drastically thereafter. The influence of the LLD on the lattice constants and C12 elastic constant is negligible. C11 and C44 decrease after atomic relaxation for alloys with large LLD, however, the trends of C11 and C44 are not significantly affected. In general, the uncertainties in the elastic parameters associated with the symmetry lowering turn out to be superior to the differences between the two techniques including the effect of LLD.
Energy Technology Data Exchange (ETDEWEB)
Grosche, C. [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik
2007-08-15
In this contribution a path integral approach for the quantum motion on three-dimensional spaces according to Koenigs, for short''Koenigs-Spaces'', is discussed. Their construction is simple: One takes a Hamiltonian from three-dimensional flat space and divides it by a three-dimensional superintegrable potential. Such superintegrable potentials will be the isotropic singular oscillator, the Holt-potential, the Coulomb potential, or two centrifugal potentials, respectively. In all cases a non-trivial space of non-constant curvature is generated. In order to obtain a proper quantum theory a curvature term has to be incorporated into the quantum Hamiltonian. For possible bound-state solutions we find equations up to twelfth order in the energy E. (orig.)
Barkaoui, Abdelwahed; Tarek, Merzouki; Hambli, Ridha; Ali, Mkaddem
2014-01-01
The complexity and heterogeneity of bone tissue require a multiscale modelling to understand its mechanical behaviour and its remodelling mechanisms. In this paper, a novel multiscale hierarchical approach including microfibril scale based on hybrid neural network computation and homogenisation equations was developed to link nanoscopic and macroscopic scales to estimate the elastic properties of human cortical bone. The multiscale model is divided into three main phases: (i) in step 0, the elastic constants of collagen-water and mineral-water composites are calculated by averaging the upper and lower Hill bounds; (ii) in step 1, the elastic properties of the collagen microfibril are computed using a trained neural network simulation. Finite element (FE) calculation is performed at nanoscopic levels to provide a database to train an in-house neural network program; (iii) in steps 2 to 10 from fibril to continuum cortical bone tissue, homogenisation equations are used to perform the computation at the higher s...
Robust, Low Loss Approach for Fiber to Waveguide Coupling Project
National Aeronautics and Space Administration — This NASA Phase I SBIR effort proposes to establish the feasibility of significantly improving coupling at fiber to waveguide interfaces for the manufacture of low...
Disarming jealousy in couples relationships: a multidimensional approach.
Scheinkman, Michele; Werneck, Denise
2010-12-01
Jealousy is a powerful emotional force in couples' relationships. In just seconds it can turn love into rage and tenderness into acts of control, intimidation, and even suicide or murder. Yet it has been surprisingly neglected in the couples therapy field. In this paper we define jealousy broadly as a hub of contradictory feelings, thoughts, beliefs, actions, and reactions, and consider how it can range from a normative predicament to extreme obsessive manifestations. We ground jealousy in couples' basic relational tasks and utilize the construct of the vulnerability cycle to describe processes of derailment. We offer guidelines on how to contain the couple's escalation, disarm their ineffective strategies and power struggles, identify underlying vulnerabilities and yearnings, and distinguish meanings that belong to the present from those that belong to the past, or to other contexts. The goal is to facilitate relational and personal changes that can yield a better fit between the partners' expectations.
Directory of Open Access Journals (Sweden)
Angel Esteban
2003-02-01
Full Text Available Abstract: The known solvent dependence of 1J(Cc,Hf and 2J(C1,Hf couplings in acetaldehyde is studied from a theoretical viewpoint based on the density functional theory approach where the dielectric solvent effect is taken into account with the polarizable continuum model. The four terms of scalar couplings, Fermi contact, paramagnetic spin orbital, diamagnetic spin orbital and spin dipolar, are calculated but the solvent effect analysis is restricted to the first term since for both couplings it is by far the dominant contribution. Experimental trends of ÃŽÂ”1J(Cc,Hf and ÃŽÂ”2J(C1,Hf Vs ÃŽÂµ (the solvent dielectric constant are correctly reproduced although they are somewhat underestimated. Specific interactions between solute and solvent molecules are studied for dimethylsulfoxide, DMSO, solutions considering two different one-to-one molecular complexes between acetaldehyde and DMSO. They are determined by interactions of type C=O---H---C and S=O---H---C, and the effects of such interactions on 1J(Cc,Hf and 2J(C1,Hf couplings are analyzed. Even though only in a semiquantitative way, it is shown that the effect of such interactions on the solvent effects, of ÃŽÂ”1J(Cc,Hf and ÃŽÂ”2J(C1,Hf, tend to improve the agreement between calculated and experimental values. These results seem to indicate that a continuum dielectric model has not enough flexibility for describing quantitatively solvent effects on spin-spin couplings. Apparently, even for relatively weak hydrogen bonding, the contribution from Ã¢Â€ÂœdirectÃ¢Â€Â interactions is of the same order of magnitude as the Ã¢Â€ÂœdielectricÃ¢Â€Â effect.
Boucaud, Ph; De Soto, F; Morenas, V; Pène, O; Petrov, K; Rodríguez-Quintero, J
2013-01-01
We present a lattice calculation of the renormalized running coupling constant in symmetric (MOM) and asymmetric ($\\widetilde{\\rm MOM}$) momentum substraction schemes including $u$, $d$, $s$ and $c$ quarks in the sea. An Operator Product Expansion dominated by the dimension-two $\\langle A^2\\rangle$ condensate is used to fit the running of the coupling. We argue that the agreement in the predicted $\\langle A^2\\rangle$ condensate for both schemes is a strong support for the validity of the OPE approach and the effect of this non-gauge invariant condensate over the running of the strong coupling.
Indian Academy of Sciences (India)
Samira Shoeibi Mohsenabadi; Mohammad Ebrahim Zomorrodian
2013-11-01
The next-to-next-to-leading order (NNLO) quantum chromodynamics (QCD) correction to the first three moments of the four event-shape variables in electron–positron annihilation, the thrust, heavy jet mass, wide, and total jet broadening, is computed. It is observed that the NNLO correction gives a better agreement between the theory and the experimental data. Also, by using the above observables, the strong coupling constant () is determined and how much its value is affected by the NNLO correction is demonstrated. By combining the results for all variables at different centre-of-mass energies $(M_{Z^{°}})$ = 0.1248 ± 0.0009 $({\\text{exp.}})_{-0.0144}^{+0.0283} ({\\text{theo.}})$ is obtained.
Fowler, P. W.
In complexes belonging to the series B...X2(X = halogen), the measured nuclear quadrupole coupling constants show a consistent trend: after allowing for zero-point angular oscillation of X2, chi(X) for the inner nucleus is larger in magnitude than in free X2 while for the outer nucleus it is smaller by approximately the same amount. These observations are consistent with supermolecule calculations reported here and with two simple models. The Townes-Dailey model gives the (small) fraction delta of an electron shifted from the inner to the outer atom on formation B...X2. The long-range model of intermolecular forces allows deduction of a Sternheimer-like response property gzz,z of free X2 from the observed variation of delta with B. For Cl2, the value deduced for gzz,z is 65 au, in reasonable agreement with a previous ab initio result of 45.3 au.
Shakib, Farnaz A; Hanna, Gabriel
2014-07-28
The nonadiabatic dynamics of model proton-coupled electron transfer (PCET) reactions is investigated for the first time using a surface-hopping algorithm based on the solution of the mixed quantum-classical Liouville equation (QCLE). This method provides a rigorous treatment of quantum coherence/decoherence effects in the dynamics of mixed quantum-classical systems, which is lacking in the molecular dynamics with quantum transitions surface-hopping approach commonly used for simulating PCET reactions. Within this approach, the protonic and electronic coordinates are treated quantum mechanically and the solvent coordinate evolves classically on both single adiabatic surfaces and on coherently coupled pairs of adiabatic surfaces. Both concerted and sequential PCET reactions are studied in detail under various subsystem-bath coupling conditions and insights into the dynamical principles underlying PCET reactions are gained. Notably, an examination of the trajectories reveals that the system spends the majority of its time on the average of two coherently coupled adiabatic surfaces, during which a phase enters into the calculation of an observable. In general, the results of this paper demonstrate the applicability of QCLE-based surface-hopping dynamics to the study of PCET and emphasize the importance of mean surface evolution and decoherence effects in the calculation of PCET rate constants.
Del Bene, Janet E; Alkorta, Ibon; Elguero, José
2009-01-13
Ab initio EOM-CCSD and SOPPA calculations with the Ahlrichs (qzp,qz2p) basis set have been carried out to evaluate one-, two-, and three-bond spin-spin coupling constants for molecules HmXYHn and HmXYHn for X, Y = (13)C, (15)N, and (17)O, and selected (19)F-substituted derivatives. In the great majority of cases, EOM-CCSD one-bond C-C, C-N, C-O, C-F, N-N, N-O, and N-F coupling constants and three-bond F-F coupling constants are smaller in absolute value than the corresponding SOPPA coupling constants, with the EOM-CCSD values in better agreement with experimental data. SOPPA tends to significantly overestimate the absolute values of large one- and three-bond couplings involving fluorine. The majority of two-bond SOPPA coupling constants are in better agreement with experiment than EOM-CCSD, although differences between EOM-CCSD and experimental values are not dramatic. A statistical analysis of thirty EOM-CCSD and SOPPA coupling constants versus experimental coupling constants demonstrates that better agreement with experiment is found when EOM-CCSD is the computational method.
Synchronised approach for intrauterine insemination in subfertile couples
Cantineau, Astrid E. P.; Janssen, Mirjam J.; Cohlen, Ben J.; Allersma, Thomas
2014-01-01
Background In many countries intrauterine insemination (IUI) is the treatment of first choice for a subfertile couple when the infertility work up reveals an ovulatory cycle, at least one open Fallopian tube and sufficient spermatozoa. The final goal of this treatment is to achieve a pregnancy and d
Yu, Bingwu; van Ingen, Hugo; Freedberg, Darón I
2013-03-01
Strong (1)H-(1)H coupling can significantly reduce the accuracy of (1)J(CH) measured from frequency differences in coupled HSQC spectra. Although accurate (1)J(CH) values can be extracted from spectral simulation, it would be more convenient if the same accurate (1)J(CH) values can be obtained experimentally. Furthermore, simulations reach their limit for residual dipolar coupling (RDC) measurement, as many significant, but immeasurable RDCs are introduced into the spin system when a molecule is weakly aligned, thus it is impossible to have a model spin system that truly represents the real spin system. Here we report a new J modulated method, constant-time INEPT CT-HSQC (CTi-CT-HSQC), to accurately measure one-bond scalar coupling constant and RDCs without strong coupling interference. In this method, changing the spacing between the two 180° pulses during a constant time INEPT period selectively modulates heteronuclear coupling in quantitative J fashion. Since the INEPT delays for measuring one-bond carbon-proton spectra are short compared to (3)J(HH), evolution due to (strong) (1)H-(1)H coupling is marginal. The resulting curve shape is practically independent of (1)H-(1)H coupling and only correlated to the heteronuclear coupling evolution. Consequently, an accurate (1)J(CH) can be measured even in the presence of strong coupling. We tested this method on N-acetyl-glucosamine and mannose whose apparent isotropic (1)J(CH) values are significantly affected by strong coupling with other methods. Agreement to within 0.5Hz or better is found between (1)J(CH) measured by this method and previously published simulation data. We further examined the strong coupling effects on RDC measurements and observed an error up to 100% for one bond RDCs using coupled HSQC in carbohydrates. We demonstrate that RDCs can be obtained with higher accuracy by CTi-CT-HSQC, which compensates the limitation of simulation method.
Hertz, Rosanna
1997-01-01
Explores the critical factors that explain couples' choice of day care arrangements. Results show that the different approaches couples use are the "mothering" approach, the parenting approach, or the market approach. Changing sentiments about mothering and its centrality in how couples organize and integrate family and work lives are discussed.…
Zhang, Zhuomin; Zhan, Yisen; Huang, Yichun; Li, Gongke
2017-08-01
In this work, a portable large-volume constant-concentration (LVCC) sampling technique coupling with surface-enhanced Raman spectroscopy (SERS) was developed for the rapid on-site gas analysis based on suitable derivatization methods. LVCC sampling technique mainly consisted of a specially designed sampling cell including the rigid sample container and flexible sampling bag, and an absorption-derivatization module with a portable pump and a gas flowmeter. LVCC sampling technique allowed large, alterable and well-controlled sampling volume, which kept the concentration of gas target in headspace phase constant during the entire sampling process and made the sampling result more representative. Moreover, absorption and derivatization of gas target during LVCC sampling process were efficiently merged in one step using bromine-thiourea and OPA-NH4+ strategy for ethylene and SO2 respectively, which made LVCC sampling technique conveniently adapted to consequent SERS analysis. Finally, a new LVCC sampling-SERS method was developed and successfully applied for rapid analysis of trace ethylene and SO2 from fruits. It was satisfied that trace ethylene and SO2 from real fruit samples could be actually and accurately quantified by this method. The minor concentration fluctuations of ethylene and SO2 during the entire LVCC sampling process were proved to be samples were achieved in range of 95.0-101% and 97.0-104% respectively. It is expected that portable LVCC sampling technique would pave the way for rapid on-site analysis of accurate concentrations of trace gas targets from real samples by SERS.
Zhang, Zhuomin; Zhan, Yisen; Huang, Yichun; Li, Gongke
2017-08-05
In this work, a portable large-volume constant-concentration (LVCC) sampling technique coupling with surface-enhanced Raman spectroscopy (SERS) was developed for the rapid on-site gas analysis based on suitable derivatization methods. LVCC sampling technique mainly consisted of a specially designed sampling cell including the rigid sample container and flexible sampling bag, and an absorption-derivatization module with a portable pump and a gas flowmeter. LVCC sampling technique allowed large, alterable and well-controlled sampling volume, which kept the concentration of gas target in headspace phase constant during the entire sampling process and made the sampling result more representative. Moreover, absorption and derivatization of gas target during LVCC sampling process were efficiently merged in one step using bromine-thiourea and OPA-NH4(+) strategy for ethylene and SO2 respectively, which made LVCC sampling technique conveniently adapted to consequent SERS analysis. Finally, a new LVCC sampling-SERS method was developed and successfully applied for rapid analysis of trace ethylene and SO2 from fruits. It was satisfied that trace ethylene and SO2 from real fruit samples could be actually and accurately quantified by this method. The minor concentration fluctuations of ethylene and SO2 during the entire LVCC sampling process were proved to be samples were achieved in range of 95.0-101% and 97.0-104% respectively. It is expected that portable LVCC sampling technique would pave the way for rapid on-site analysis of accurate concentrations of trace gas targets from real samples by SERS. Copyright © 2017 Elsevier B.V. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Bean, J.W.; Briand, J.; Burgess, J.L.; Callahan, J.F. [SmithKline Beecham Pharmaceuticals, King of Prussia, PA (United States)
1994-12-01
The conformations of two diazocine turn mimics, which were later incorporated into GPIIb/IIIa peptide antagonists, were investigated using nuclear magnetic resonance techniques. The two compounds, methyl (2,5-dioxo-3-(S)-(3-{omega}-tosylguanidino-propyl)-4-methyl-octahydro-1,4-dazocin-1-yl)acetate (1) and methyl (2,5-dioxo-3-(S)-(3-{omega}-tosyl-guanidino-propyl)-octahydro-1,5-diazocin-1-yl)acetate (2), differ only in their substituent at the diazocine position 4 nitrogen, yet this substitution results in a marked difference in the affinity of the resulting analogs for the GPIIb/IIIa receptor. It was of interest to determine if the difference observed in the antagonistic potency between these analogs was related to constitutional or, perhaps, conformational differences. The backbone conformations of these two molecules can be determined by measuring vicinal coupling constants along the trimethylene portion of the C8 ring backbone and by measuring interproton NOE intensities between the diazocine methine proton and the protons of the trimethylene group. For compound 1, {sup 3}J{sub HH} values measured from a P.E.COSY spectrum and interproton distances calculated from ROESY buildup curves indicated the presence of a single C8 ring backbone conformation where the trimethylene bridge adopted a staggered conformation and the H{alpha}1 and H{gamma}1 protons of the trimethylene group were 2.2 A from the methine proton. For compound 2, however, partial overlap of the central H{beta}1 and H{beta}2 protons made it impossible to measure {sup 3}J{sub HH} values from the P.E.COSY spectrum. We therefore used a {sup 13}C-filtered TOCSY experiment to measure the {sup 3}J{sub CH} values in both compounds 1 and 2. These heteronuclear vicinal coupling constants measured with {sup 13}C in natural abundance in conjunction with measured interproton NOE intensities indicate that these compounds share a common C8 ring backbone conformation.
Bacskay, George B.; Gready, Jill E.
1988-02-01
The electric field gradient (EFG) at the deuterium nucleus of the bifluoride ion, a linear symmetrically H-bonded system, has been calculated using ab initio Hartree-Fock SCF, singles and doubles CI, and coupled pair functional methods using basis sets ranging from double zeta to the [7,5,2,1;5,4,2] contracted Gaussian set. For the free DF-2 ion, the EFG and the resulting nuclear quadrupole coupling constant (nqcc) are found to be very low and positive in sign, and to display marked dependences on basis set, and the effects of electron correlation and vibrational averaging. In particular, we note a peculiarly extreme basis-set limit problem for deuterium EFGs in symmetric H-bonded molecules. The effects of the crystal lattice on the nqcc have been calculated for the sodium, potassium, and ammonium bifluorides taking into account: the direct contribution of the lattice to the EFG as modeled by a point-charge distribution; its polarizing effect on an individual DF-2 ion using two different methods; and also the effects of librational averaging. The predicted deuterium nqccs and asymmetry parameters (η) in the bifluoride salts are compared with the free-ion values (η necessarily zero). While our predicted nqcc in KDF2 of 55±3 kHz is consistent with the only reported experimental value of 58±10 kHz [R. Blinc et al., Chem. Phys. Lett. 48, 596 (1977)], the calculated η value of 0.07±0.01 is at serious variance with the experimental value of 0.4±0.1. As our treatment of the crystal lattice effects is quite comprehensive this disagreement requires further investigation. We have predicted a significantly higher nqcc for NaDF2 of 83±3 kHz, but, again, with a very small η value of 0.04±0.01.
Gester, Rodrigo M; Georg, Herbert C; Canuto, Sylvio; Caputo, M Cristina; Provasi, Patricio F
2009-12-31
The NMR spin coupling parameters, (1)J(N,H) and (2)J(H,H), and the chemical shielding, sigma((15)N), of liquid ammonia are studied from a combined and sequential QM/MM methodology. Monte Carlo simulations are performed to generate statistically uncorrelated configurations that are submitted to density functional theory calculations. Two different Lennard-Jones potentials are used in the liquid simulations. Electronic polarization is included in these two potentials via an iterative procedure with and without geometry relaxation, and the influence on the calculated properties are analyzed. B3LYP/aug-cc-pVTZ-J calculations were used to compute the (1)J(N,H) constants in the interval of -67.8 to -63.9 Hz, depending on the theoretical model used. These can be compared with the experimental results of -61.6 Hz. For the (2)J(H,H) coupling the theoretical results vary between -10.6 to -13.01 Hz. The indirect experimental result derived from partially deuterated liquid is -11.1 Hz. Inclusion of explicit hydrogen bonded molecules gives a small but important contribution. The vapor-to-liquid shifts are also considered. This shift is calculated to be negligible for (1)J(N,H) in agreement with experiment. This is rationalized as a cancellation of the geometry relaxation and pure solvent effects. For the chemical shielding, sigma((15)N) calculations at the B3LYP/aug-pcS-3 show that the vapor-to-liquid chemical shift requires the explicit use of solvent molecules. Considering only one ammonia molecule in an electrostatic embedding gives a wrong sign for the chemical shift that is corrected only with the use of explicit additional molecules. The best result calculated for the vapor to liquid chemical shift Delta sigma((15)N) is -25.2 ppm, in good agreement with the experimental value of -22.6 ppm.
Spin-orbit coupling a recursion method approach
Huda, A U; Mookerjee, A; Paudyal, D
2003-01-01
Relativistic effects play a significant role in alloys of the heavier elements. The majority of earlier works on alloys had included the scalar relativistic corrections. We present here a methodology to take into account the spin-orbit coupling using the recursion method. The basis used for the representation of the Hamiltonian is the TB-LMTO, since its sparseness is an essential requirement for recursion. The recursion technique can then be extended to augmented space to deal with disordered alloys or rough surfaces.
Directory of Open Access Journals (Sweden)
Bruce S. Hudson
2013-04-01
Full Text Available Zero-point vibrational level averaging for electron spin resonance (ESR and muon spin resonance (µSR hyperfine coupling constants (HFCCs are computed for H and Mu isotopomers of the cyclohexadienyl radical. A local mode approximation previously developed for computation of the effect of replacement of H by D on 13C-NMR chemical shifts is used. DFT methods are used to compute the change in energy and HFCCs when the geometry is changed from the equilibrium values for the stretch and both bend degrees of freedom. This variation is then averaged over the probability distribution for each degree of freedom. The method is tested using data for the methylene group of C6H7, cyclohexadienyl radical and its Mu analog. Good agreement is found for the difference between the HFCCs for Mu and H of CHMu and that for H of CHMu and CH2 of the parent radical methylene group. All three of these HFCCs are the same in the absence of the zero point average, a one-parameter fit of the static HFCC, a(0, can be computed. That value, 45.2 Gauss, is compared to the results of several fixed geometry electronic structure computations. The HFCC values for the ortho, meta and para H atoms are then discussed.
Lan, Tran Nguyen; Kurashige, Yuki; Yanai, Takeshi
2014-05-13
The density matrix renormalization group (DMRG) method is used in conjunction with the complete active space (CAS) procedure, the CAS configuration interaction (CASCI), and the CAS self-consistent field (CASSCF) to evaluate hyperfine coupling constants (HFCCs) for a series of diatomic (2)Σ radicals (BO, CO(+), CN, and AlO) and vinyl (C2H3) radical. The electron correlation effects on the computed HFCC values were systematically investigated using various levels of active space, which were increasingly extended from single valence space to large-size model space entailing double valence and at least single polarization shells. In addition, the core correlation was treated by including the core orbitals in active space. Reasonably accurate results were obtained by the DMRG-CASSCF method involving orbital optimization, while DMRG-CASCI calculations with Hartree-Fock orbitals provided poor agreement of the HFCCs with the experimental values. To achieve further insights into the accuracy of HFCC calculations, the orbital contributions to the total spin density were analyzed at a given nucleus, which is directly related to the FC term and is numerically sensitive to the level of correlation treatment and basis sets. The convergence of calculated HFCCs with an increasing number of renormalized states was also assessed. This work serves as the first study on the performance of the ab initio DMRG method for HFCC prediction.
Elghobashy, Mohamed R.; Bebawy, Lories I.; Shokry, Rafeek F.; Abbas, Samah S.
2016-03-01
A sensitive and selective stability-indicating successive ratio subtraction coupled with constant multiplication (SRS-CM) spectrophotometric method was studied and developed for the spectrum resolution of five component mixture without prior separation. The components were hydroquinone in combination with tretinoin, the polymer formed from hydroquinone alkali degradation, 1,4 benzoquinone and the preservative methyl paraben. The proposed method was used for their determination in their pure form and in pharmaceutical formulation. The zero order absorption spectra of hydroquinone, tretinoin, 1,4 benzoquinone and methyl paraben were determined at 293, 357.5, 245 and 255.2 nm, respectively. The calibration curves were linear over the concentration ranges of 4.00-46.00, 1.00-7.00, 0.60-5.20, and 1.00-7.00 μg mL- 1 for hydroquinone, tretinoin, 1,4 benzoquinone and methyl paraben, respectively. The pharmaceutical formulation was subjected to mild alkali condition and measured by this method resulting in the polymerization of hydroquinone and the formation of toxic 1,4 benzoquinone. The proposed method was validated according to ICH guidelines. The results obtained were statistically analyzed and compared with those obtained by applying the reported method.
CMS Collaboration
2017-01-01
A measurement of inclusive multijet event cross sections is presented from proton-proton collisions recorded at $\\sqrt{s} = 8\\,$TeV with the CMS detector and corresponding to an integrated luminosity of $19.7\\,\\mathrm{fb}^{-1}$. Jets are reconstructed with the anti-k$_t$ clustering algorithm for a jet size parameter $R=0.7$ in a phase space region ranging up to jet transverse momenta $p_\\mathrm{T}$ of $2.0\\,$TeV and an absolute rapidity of $|y|=2.5$. The inclusive 2-jet and 3-jet event cross sections are measured as a function of the average $p_\\mathrm{T}$ of the two leading jets. The data are well described by predictions at next-to-leading order in perturbative quantum chromodynamics and additionally are compared to several Monte Carlo event generators. The strong coupling constant at the scale of the Z boson mass is inferred from a fit of the ratio of the 3-jet over 2-jet event cross section giving $\\alpha_s(M_Z) = 0.1150\\,\\pm0.0010\\,\\textrm{(exp)}\\,\\pm0.0013\\,\\textrm{(PDF)}\\, \\pm0.0015\\,\\textrm{(NP)}\\,^{+...
Energy Technology Data Exchange (ETDEWEB)
Yu, Jaehoon
1993-08-01
The D0 experiment has accumulated data for a study of inclusive W production corresponding to a total integrated luminosity of 14.3 {plus_minus} 1.7 pb{sup {minus}1} during the 1992--1993 Fermilab Tevatron collider run. The total number of W {yields} e + {nu} candidates is 9770. The ratio of the number of W + 1 jet events to that of W + 0 jet events has been measured as a function of jet minimum E{sub T}. Using this ratio the strong coupling constant, {alpha}{sub s} at Q{sup 2} = M{sub W}{sup 2} is measured to be {alpha}{sub s}(M{sub W}{sup 2}) = 0.124 {plus_minus} 0.005(stat) {plus_minus} 0.006(MC) {plus_minus} 0.008(theory){sub {minus}0.022}{sup +0.026}(sys) or ({sub {minus}0.025}{sup +0.028} combined) with a jet minimum E{sub T} of 25 GeV. A quantitative test of perturbative QCD has been made by comparing the experimentally measured ratio with the theoretical predictions. The theoretical predictions of the ratio in both the leading order and next-to-leading order are in good agreement with the measured ratio.
Hudson, Bruce S; Chafetz, Suzanne K
2013-04-25
Zero-point vibrational level averaging for electron spin resonance (ESR) and muon spin resonance (µSR) hyperfine coupling constants (HFCCs) are computed for H and Mu isotopomers of the cyclohexadienyl radical. A local mode approximation previously developed for computation of the effect of replacement of H by D on ¹³C-NMR chemical shifts is used. DFT methods are used to compute the change in energy and HFCCs when the geometry is changed from the equilibrium values for the stretch and both bend degrees of freedom. This variation is then averaged over the probability distribution for each degree of freedom. The method is tested using data for the methylene group of C₆H₇, cyclohexadienyl radical and its Mu analog. Good agreement is found for the difference between the HFCCs for Mu and H of CHMu and that for H of CHMu and CH₂ of the parent radical methylene group. All three of these HFCCs are the same in the absence of the zero point average, a one-parameter fit of the static HFCC, a(0), can be computed. That value, 45.2 Gauss, is compared to the results of several fixed geometry electronic structure computations. The HFCC values for the ortho, meta and para H atoms are then discussed.
Energy Technology Data Exchange (ETDEWEB)
Martirena, Saul Gonzalez [Stanford Univ., CA (United States)
1994-04-01
In this work, a measurement of the strong coupling constant α_{s} in e^{+}e^{-} annihilation at a center-of-mass energy of 91.6 GeV is presented. The measurement was performed with the SLD at the Stanford Linear Collider facility located at the Stanford Linear Accelerator Center in California. The procedure used consisted of measuring the rate of hard gluon radiation from the primary quarks in a sample of 9,878 hadronic events. After defining the asymptotic manifestation of partons as `jets`, various phenomenological models were used to correct for the hadronization process. A value for the QCD scale parameter Λ_{$\\bar{MS}$}, defined in the _{$\\bar{MS}$} renormalization convention with 5 active quark flavors, was then obtained by a direct fit to O(α_{s}^{2}) calculations. The value of α_{s} obtained was α_{s} (M_{Z°}) = 0.122 ± 0.004 $+0.008\\atop{-0.007}$ where the uncertainties are experimental (combined statistical and systematic) and theoretical (systematic) respectively. Equivalently, Λ_{$\\bar{MS}$} = 0.28 $+0.16\\atop{0.10}$ GeV where the experimental and theoretical uncertainties have been combined.
Energy Technology Data Exchange (ETDEWEB)
Martirena, S.G.
1994-04-01
In this work, a measurement of the strong coupling constant {alpha}{sub s} in e{sup +}e{sup {minus}} annihilation at a center-of-mass energy of 91.6 GeV is presented. The measurement was performed with the SLD at the Stanford Linear Collider facility located at the Stanford Linear Accelerator Center in California. The procedure used consisted of measuring the rate of hard gluon radiation from the primary quarks in a sample of 9,878 hadronic events. After defining the asymptotic manifestation of partons as `jets`, various phenomenological models were used to correct for the hadronization process. A value for the QCD scale parameter {Lambda}{sub bar MS}, defined in the {sub bar MS} renormalization convention with 5 active quark flavors, was then obtained by a direct fit to O({alpha}{sub s}{sup 2}) calculations. The value of {alpha}{sub s} obtained was {alpha}{sub s}(M{sub z0}) = 0.122 {plus_minus} 0.004 {sub {minus}0.007} {sup +0.008} where the uncertainties are experimental (combined statistical and systematic) and theoretical (systematic) respectively. Equivalently, {Lambda}{sub bar MS} = 0.28 {sub {minus}0.10}{sup +0.16} GeV where the experimental and theoretical uncertainties have been combined.
[G-protein-coupled receptors targeting: the allosteric approach].
Sebag, Julien A; Pantel, Jacques
2012-10-01
G-protein-coupled receptors (GPCR) are a major family of drug targets. Essentially all drugs targeting these receptors on the market compete with the endogenous ligand (agonists or antagonists) for binding the receptor. Recently, non-competitive compounds binding to distinct sites from the cognate ligand were documented in various classes of these receptors. These compounds, called allosteric modulators, generally endowed of a better selectivity are able to modulate specifically the endogenous signaling of the receptor. To better understand the promising potential of this class of GPCRs targeting compounds, this review highlights the properties of allosteric modulators, the strategies used to identify them and the challenges associated with the development of these compounds.
Coupling surface and mantle dynamics: A novel experimental approach
Kiraly, Agnes; Faccenna, Claudio; Funiciello, Francesca; Sembroni, Andrea
2015-05-01
Recent modeling shows that surface processes, such as erosion and deposition, may drive the deformation of the Earth's surface, interfering with deeper crustal and mantle signals. To investigate the coupling between the surface and deep process, we designed a three-dimensional laboratory apparatus, to analyze the role of erosion and sedimentation, triggered by deep mantle instability. The setup is constituted and scaled down to natural gravity field using a thin viscous sheet model, with mantle and lithosphere simulated by Newtonian viscous glucose syrup and silicon putty, respectively. The surface process is simulated assuming a simple erosion law producing the downhill flow of a thin viscous material away from high topography. The deep mantle upwelling is triggered by the rise of a buoyant sphere. The results of these models along with the parametric analysis show how surface processes influence uplift velocity and topography signals.
Sychrovský, Vladimír; Sponer, Jirí; Hobza, Pavel
2004-01-21
The calculated intermolecular and intramolecular indirect NMR spin-spin coupling constants and NMR shifts were used for the discrimination between the inner-shell and the outer-shell binding motif of hydrated divalent cations Mg(2+) or Zn(2+) with a guanine base. The intermolecular coupling constants (1)J(X,O6) and (1)J(X,N7) (X = Mg(2+), Zn(2+)) can be unambiguously assigned to the specific inner-shell binding motif of the hydrated cation either with oxygen O6 or with nitrogen N7 of guanine. The calculated coupling constants (1)J(Mg,O6) and (1)J(Zn,O6) were 6.2 and -17.5 Hz, respectively, for the inner-shell complex of cation directly interacting with oxygen O6 of guanine. For the inner-shell coordination of the cation at nitrogen N7, the calculated coupling constants (1)J(Mg,N7) and (1)J(Zn,N7) were 5.6 and -36.5 Hz, respectively. When the binding of the cation is water-mediated, the coupling constant is zero. To obtain reliable shifts in NMR parameters, hydrated guanine was utilized as the reference state. The calculated change of NMR spin-spin coupling constants due to the hydration and coordination of the cation with guanine is caused mainly by the variation of Fermi-contact coupling contribution while the variation of diamagnetic spin-orbit, paramagnetic spin-orbit, and spin-dipolar coupling contributions is small. The change of s-character of guanine sigma bonding, sigma antibonding, and lone pair orbitals upon the hydration and cation coordination (calculated using the Natural Bond Orbital analysis) correlates with the variation of the Fermi-contact term. The calculated NMR shifts delta(N7) of -15.3 and -12.2 ppm upon the coordination of Mg(2+) and Zn(2+) ion are similar to the NMR shift of 19.6 ppm toward the high field measured by Tanaka for N7 of guanine upon the coordination of the Cd(2+) cation (Tanaka, Y.; Kojima, C.; Morita, E. H.; Kasai. Y.; Yamasaki, K.; Ono, A.; Kainosho, M.; Taira, K. J. Am. Chem. Soc. 2002, 124, 4595-4601). The present data
A general approach for calculating coupling impedances of small discontinuities
Kurennoy, S S; Stupakov, G V; Kurennoy, Sergey S; Gluckstern, Robert L; Stupakov, Gennady V
1995-01-01
A general theory of the beam interaction with small discontinuities of the vacuum chamber is developed taking into account the reaction of radiated waves back on the discontinuity. The reactive impedance calculated earlier is reproduced as the first order, and the resistive one as the second order of a perturbation theory based on this general approach. The theory also gives, in a very natural way, the results for the trapped modes due to small discontinuities obtained earlier by a different method.
A General approach for calculating coupling impedances of small discontinuities
Kurennoy, Sergei S.; Gluckstern, Robert L.; Stupakov, Gennady V.
A general theory of the beam interaction with small discontinuities of the vacuum chamber is developed taking into account the reaction of radiated waves back on the discontinuity. The reactive impedance calculated earlier is reproduced as the first order, and the resistive one as the second order of a perturbation theory based on this general approach. The theory also gives, in a very natural way, the results for the trapped modes due to small discontinuities obtained earlier by a different method.
All-possible-couplings approach to measuring probabilistic context.
Directory of Open Access Journals (Sweden)
Ehtibar N Dzhafarov
Full Text Available From behavioral sciences to biology to quantum mechanics, one encounters situations where (i a system outputs several random variables in response to several inputs, (ii for each of these responses only some of the inputs may "directly" influence them, but (iii other inputs provide a "context" for this response by influencing its probabilistic relations to other responses. These contextual influences are very different, say, in classical kinetic theory and in the entanglement paradigm of quantum mechanics, which are traditionally interpreted as representing different forms of physical determinism. One can mathematically construct systems with other types of contextuality, whether or not empirically realizable: those that form special cases of the classical type, those that fall between the classical and quantum ones, and those that violate the quantum type. We show how one can quantify and classify all logically possible contextual influences by studying various sets of probabilistic couplings, i.e., sets of joint distributions imposed on random outputs recorded at different (mutually incompatible values of inputs.
Cantrell, John H.
2014-01-01
The second and third-order Brugger elastic constants are obtained for liquids and ideal gases having an initial hydrostatic pressure p(sub 1). For liquids the second-order elastic constants are C(sub 11) = A + p(sub 1), C(sub 12) = A -- p(sub 1), and the third-order constants are C(sub 111) = --(B + 5A + 3p(sub 1)), C(sub 112) = --(B + A -- p(sub 1)), and C(sub 123) = A -- B -- p1, where A and B are the Beyer expansion coefficients in the liquid equation of state. For ideal gases the second order constants are C(sub 11) = p(sub 1)gamma + p9sub 1), C(sub 12) = p(sub 1)gamma -- p(sub 1), and the third-order constants are C(sub 111) = p(sub 1)(gamma(2) + 4gamma + 3), C(sub 112) = --p(sub 1)(gamma(2) -- 1), and C(sub 123) = --p(sub 1) (gamma(2) -- 2gamma + 1), where gamma is the ratio of specific heats. The inequality of C(sub 11) and C(sub 12) results in a nonzero shear constant C(sub 44) = (1/2)(C(sub 11) C(sub 12)) = p(sub 1) for both liquids and gases. For water at standard temperature and pressure the ratio of terms p1/A contributing to the second-order constants is approximately 4.3 x 10(-5). For atmospheric gases the ratio of corresponding terms is approximately 0.7. Analytical expressions that include initial stresses are derived for the material 'nonlinearity parameters' associated with harmonic generation and acoustoelasticity for fluids and solids of arbitrary crystal symmetry. The expressions are used to validate the relationships for the elastic constants of fluids.
Cantrell, John H
2014-07-01
The second and third-order Brugger elastic constants are obtained for liquids and ideal gases having an initial hydrostatic pressure p1. For liquids the second-order elastic constants are C₁₁=A+p₁, C₁₂=A-p₁, and the third-order constants are C₁₁₁=-(B+5A+3p₁), C₁₁₂=-(B+A-p₁), and C₁₂₃=A-B-p₁, where A and B are the Beyer expansion coefficients in the liquid equation of state. For ideal gases the second-order constants are C₁₁=p₁γ+p₁, C₁₂=p₁γ-p₁, and the third-order constants are C₁₁₁=-p₁(γ(2)+4γ+3), C₁₁₂=-p₁(γ(2)-1), and C₁₂₃=-p₁ (γ(2)-2γ+1), where γ is the ratio of specific heats. The inequality of C₁₁ and C₁₂ results in a nonzero shear constant C₄₄=(1/2)(C₁₁-C₁₂)=p₁ for both liquids and gases. For water at standard temperature and pressure the ratio of terms p₁/A contributing to the second-order constants is approximately 4.3×10(-5). For atmospheric gases the ratio of corresponding terms is approximately 0.7. Analytical expressions that include initial stresses are derived for the material 'nonlinearity parameters' associated with harmonic generation and acoustoelasticity for fluids and solids of arbitrary crystal symmetry. The expressions are used to validate the relationships for the elastic constants of fluids.
Creating a duet: The Couples Life Story Approach in the United States and Japan.
Ingersoll-Dayton, Berit; Spencer, Beth; Campbell, Ruth; Kurokowa, Yukiko; Ito, Mio
2016-07-01
There is a global need for interventions that help couples who are dealing with dementia. This paper describes the way in which interventionists from the United States and Japan participated in the development of an intervention for dyads in which one person is experiencing memory loss. The 5-week intervention, the Couples Life Story Approach, helps dyads to reminisce about their life together as a couple, to work on their patterns of communication, and to develop a Life Story Book. Based on an analysis of cases conducted in the United States (n = 20 couples) and Japan (n = 9 couples), this paper highlights the cross-fertilization process that has occurred as interventionists from the two countries have shared their experiences with one another. Using case illustrations, the discussion focuses on the clinical themes that have emerged for couples in the United States and Japan.
Yamada, Kenta; Kawashima, Yukio; Tachikawa, Masanori
2014-05-13
We performed ab initio path integral molecular dynamics (PIMD) simulations with a density functional theory (DFT) method to accurately predict hyperfine coupling constants (HFCCs) in the ethyl radical (CβH3-CαH2) and its Mu-substituted (muoniated) compound (CβH2Mu-CαH2). The substitution of a Mu atom, an ultralight isotope of the H atom, with larger nuclear quantum effect is expected to strongly affect the nature of the ethyl radical. The static conventional DFT calculations of CβH3-CαH2 find that the elongation of one Cβ-H bond causes a change in the shape of potential energy curve along the rotational angle via the imbalance of attractive and repulsive interactions between the methyl and methylene groups. Investigation of the methyl-group behavior including the nuclear quantum and thermal effects shows that an unbalanced CβH2Mu group with the elongated Cβ-Mu bond rotates around the Cβ-Cα bond in a muoniated ethyl radical, quite differently from the CβH3 group with the three equivalent Cβ-H bonds in the ethyl radical. These rotations couple with other molecular motions such as the methylene-group rocking motion (inversion), leading to difficulties in reproducing the corresponding barrier heights. Our PIMD simulations successfully predict the barrier heights to be close to the experimental values and provide a significant improvement in muon and proton HFCCs given by the static conventional DFT method. Further investigation reveals that the Cβ-Mu/H stretching motion, methyl-group rotation, methylene-group rocking motion, and HFCC values deeply intertwine with each other. Because these motions are different between the radicals, a proper description of the structural fluctuations reflecting the nuclear quantum and thermal effects is vital to evaluate HFCC values in theory to be comparable to the experimental ones. Accordingly, a fundamental difference in HFCC between the radicals arises from their intrinsic molecular motions at a finite temperature, in
Energy Technology Data Exchange (ETDEWEB)
Britzger, Daniel Andreas
2013-10-15
In this thesis double-differential cross sections for jet production in neutral current deep-inelastic e{sup {+-}}p scattering (DIS) are presented at the center-of-mass energy of {radical}(s)=319 GeV, and in the kinematic range of the squared four-momentum transfer 150< Q{sup 2}<15 000 GeV{sup 2} and the inelasticity 0.2
Comparison of Integrated Systemic and Emotionally Focused Approaches to Couples Therapy.
Goldman, A.; Greenberg, L.
1992-01-01
Compared couples receiving 2 marital therapy approaches and control group over 10-week treatment period. Integrated systemic therapy (IST) and emotionally focused approach (EFT) both were found to be superior to control and to be equally effective in alleviating marital distress, facilitating conflict resolution and goal attainment, and reducing…
Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings.
Błasiak, Bartosz; Maj, Michał; Cho, Minhaeng; Góra, Robert W
2015-07-14
We propose a new approach for estimating the electrostatic part of the excitation energy transfer (EET) coupling between electronically excited chromophores based on the transition density-derived cumulative atomic multipole moments (TrCAMM). In this approach, the transition potential of a chromophore is expressed in terms of truncated distributed multipolar expansion and analytical formulas for the TrCAMMs are derived. The accuracy and computational feasibility of the proposed approach is tested against the exact Coulombic couplings, and various multipole expansion truncation schemes are analyzed. The results of preliminary calculations show that the TrCAMM approach is capable of reproducing the exact Coulombic EET couplings accurately and efficiently and is superior to other widely used schemes: the transition charges from electrostatic potential (TrESP) and the transition density cube (TDC) method.
Institute of Scientific and Technical Information of China (English)
MA HONG-LIANG; YANG FU-JIA
2001-01-01
Hyperfine structure spectra of singly ionized europium have been measured by collinear fast-ion-beam laser spectroscopy. All the spectral lines were resolved and the magnetic dipole and electric quadrupole coupling constants of the metastable and excited levels were determined.
Energy Technology Data Exchange (ETDEWEB)
Antusek, Andrej [Slovak University of Technology in Bratislava, Faculty of Materials Science and Technology in Trnava, Paulinska 16, 917 24 Trnava (Slovakia); Department of Chemistry, Nicolaus Copernicus University, Gagarina 7, PL 87-100 Torun (Poland); Kedziera, Dariusz [Department of Chemistry, Nicolaus Copernicus University, Gagarina 7, PL 87-100 Torun (Poland); Jackowski, Karol [Laboratory of NMR Spectroscopy, Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw (Poland); Jaszunski, Michal [Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01224 Warsaw (Poland)], E-mail: michaljz@icho.edu.pl; Makulski, Wlodzimierz [Laboratory of NMR Spectroscopy, Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw (Poland)
2008-09-03
New values of the indirect spin-spin coupling constants in CH{sub 4}, SiH{sub 4} and GeH{sub 4}, derived from experiment and ab initio calculations, are reported. The new experimental values of {sup 1}J(CH), {sup 1}J(SiH) and {sup 1}J(GeH) are obtained from gas-phase NMR spectra. The dependence of the measured one-bond coupling constants on the density is analysed and the results are extrapolated to zero-density point to eliminate the effects due to intermolecular forces. In the calculation of the coupling constants, at the nonrelativistic level coupled cluster singles and doubles (CCSD) perturbation theory is used and the basis set convergence of the results is discussed. The relativistic corrections are estimated from Dirac-Hartree-Fock (DHF) calculations. The final theoretical values are obtained adding available estimates of the vibrational and temperature corrections. The agreement of the calculated and experimental {sup 1}J(XH), X = C, Si, Ge, constants is very satisfying, the differences are approximately 1-3%.
Dutta, Sourav; Panja, Madan Mohan; Chakraborty, Subenoy
2016-06-01
Non-minimally coupled scalar field cosmology has been studied in this work within the framework of Einstein gravity. In the background of homogeneous and isotropic Friedmann-Lemaitre-Robertson-Walker (FLRW) spacetime non-minimally coupled scalar field having self-interacting potential is taken as the source of the matter content. The constraint of imposing Noether symmetry on the Lagrangian of the system not only determines the infinitesimal generator (the symmetry vector) but also the coupling function and the self-interacting potential for the scalar field. By choosing appropriately a point transformation in the augmented space, one of the transformed variables is cyclic for the Lagrangian. Finally, using constants of motion, the solutions are analyzed.
Energy Technology Data Exchange (ETDEWEB)
Simonário, P.S., E-mail: simonario@gmail.com [Departamento de Física, Universidade Estadual de Maringá, Avenida Colombo, 5790, 87020-900 Maringá, Paraná (Brazil); Freire, F.C.M.; Evangelista, L.R. [Departamento de Física, Universidade Estadual de Maringá, Avenida Colombo, 5790, 87020-900 Maringá, Paraná (Brazil); Teixeira-Souza, R.T. [Universidade Tecnológica Federal do Paraná – Câmpus Apucarana, Rua Marcílio Dias, 635, 86812-460 Apucarana, Paraná (Brazil)
2014-01-17
The bulk and the surface-like elastic constants of a nematic liquid crystal are calculated for an ensemble of particles interacting via anisotropic dispersion forces using the pseudo-molecular method. The geometrical anisotropy of the molecules is also taken into account in the calculations by choosing a molecular volume of ellipsoidal shape. Analytical expressions for the elastic constants are obtained as a function of the eccentricity in the molecular volume shape. The method allows one to explore the dependence on the molecular orientation with respect to the intermolecular vector by analyzing the magnitude and the behaviour of macroscopic elastic parameters defining the nematic phase.
Vértesi, T; Vibók, A; Halász, G J; Baer, M
2004-05-08
In this Communication it is suggested that various elements of the nonadiabatic coupling matrix, tau(jk)(s) are created by the singular nonadiabatic coupling terms of the system. Moreover, given the spatial distribution of these coupling terms in the close vicinity of their singularity points yields, according to this approach, the integrated intensity of the field at every point in the region of interest. To support these statements we consider the conical intersections of the three lower states of the H+H(2) system: From an ab initio treatment we obtain the nonadiabatic coupling terms around each conical intersection separately (at its close vicinity) and having those, create the field at every desired point employing vector-algebra. This approach is also used to calculate the intensity of the Curl of those matrix elements that lack their own sources [tau(13)(s) in the present case]. The final results are compared with relevant ab initio calculations.
The antiferromagnetic cross-coupled spin ladder: Quantum fidelity and tensor networks approach
Chen, Xi-Hao; Cho, Sam Young; Zhou, Huan-Qiang; Batchelor, Murray T.
2016-05-01
We investigate the phase diagram of the cross-coupled Heisenberg spin ladder with antiferromagnetic couplings. For this model, the results for the existence of the columnar dimer phase, which was predicted on the basis of weak coupling field theory renormalization group arguments, have been conflicting. The numerical work on this model has been based on various approaches, including exact diagonalization, series expansions and density-matrix renormalization group calculations. Using the recently-developed tensor network states and groundstate fidelity approach for quantum spin ladders, we find no evidence for the existence of the columnar dimer phase. We also provide an argument based on the symmetry of the Hamiltonian, which suggests that the phase diagram for antiferromagnetic couplings consists of a single line separating the rung-singlet and the Haldane phases.
Point-coupling models from mesonic hyper massive limit and mean-field approaches
Energy Technology Data Exchange (ETDEWEB)
Lourenco, O.; Dutra, M., E-mail: odilon@ita.br [Departamento de Fisica, Instituto Tecnologico da Aeronautica - CTA, Sao Jose dos Campos, SP (Brazil); Delfino, Antonio, E-mail: delfino@if.uff.br [Instituto de Fisica, Universidade Federal Fluminense, Niteroi, RJ (Brazil); Amaral, R.L.P.G. [Center for Theoretical Physics, Massachusetts Institute of Technology, Cambridge, MA (United States)
2012-08-15
t In this work, we show how nonlinear point coupling models, described by a Lagrangian density containing only terms up to fourth order in the fermion condensate ({Psi}-bar{Psi}), are derived from a modified meson exchange nonlinear Walecka model. We present two methods of derivation, namely the hyper massive meson limit within a functional integral approach and the mean-field approximation, in which equations of state at zero temperature of the nonlinear point-coupling models are directly obtained. (author)
Morofuji, Tatsuya; Shimizu, Akihiro; Yoshida, Jun-ichi
2015-08-12
A new approach for electrooxidative coupling of aromatic compounds and primary alkylamines bearing a functional group such as a hydroxyl group and an amino group was developed. The key to the success of the transformation is heterocyclization of functional primary alkylamines. Treatment of primary alkylamines bearing a functional group with nitriles or their equivalents gives the corresponding heterocycles. The electrochemical oxidation of aromatic substrates in the presence of the heterocycles followed by chemical reaction under nonoxidative conditions gave the desired coupling products.
Renewal Approach to the Analysis of the Asynchronous State for Coupled Noisy Oscillators
Farkhooi, Farzad
2015-01-01
We develop a framework in which the activity of nonlinear pulse-coupled oscillators is posed within the renewal theory. In this approach, the evolution of inter-event density allows for a self-consistent calculation that determines the asynchronous state and its stability. This framework, can readily be extended to the analysis of systems with more state variables. To exhibit this, we study a nonlinear pulse-coupled system, where couplings are dynamic and activity dependent. We investigate stability of this system and we show it undergoes a super-critical Hopf bifurcation to collective synchronization.
Podgorney, Robert; Coleman, Justin; Wilkins, Amdrew; Huang, Hai; Veeraraghavan, Swetha; Xia, Yidong; Permann, Cody
2017-04-01
Numerical modeling has played an important role in understanding the behavior of coupled subsurface thermal-hydro-mechanical (THM) processes associated with a number of energy and environmental applications since as early as the 1970s. While the ability to rigorously describe all key tightly coupled controlling physics still remains a challenge, there have been significant advances in recent decades. These advances are related primarily to the exponential growth of computational power, the development of more accurate equations of state, improvements in the ability to represent heterogeneity and reservoir geometry, and more robust nonlinear solution schemes. The work described in this paper documents the development and linkage of several fully-coupled and fully-implicit modeling tools. These tools simulate: (1) the dynamics of fluid flow, heat transport, and quasi-static rock mechanics; (2) seismic wave propagation from the sources of energy release through heterogeneous material; and (3) the soil-structural damage resulting from ground acceleration. These tools are developed in Idaho National Laboratory's parallel Multiphysics Object Oriented Simulation Environment, and are integrated together using a global implicit approach. The governing equations are presented, the numerical approach for simultaneously solving and coupling the three coupling physics tools is discussed, and the data input and output methodology is outlined. An example is presented to demonstrate the capabilities of the coupled multiphysics approach. The example involves simulating a system conceptually similar to the geothermal development in Basel Switzerland, and the resultant induced seismicity, ground motion and structural damage is predicted.
Lin, Shi Ying; Sun, Zhigang; Guo, Hua; Zhang, Dong Hui; Honvault, Pascal; Xie, Daiqian; Lee, Soo-Y
2008-01-31
We present accurate quantum calculations of the integral cross section and rate constant for the H + O2 --> OH + O combustion reaction on a recently developed ab initio potential energy surface using parallelized time-dependent and Chebyshev wavepacket methods. Partial wave contributions up to J = 70 were computed with full Coriolis coupling, which enabled us to obtain the initial state-specified integral cross sections up to 2.0 eV of the collision energy and thermal rate constants up to 3000 K. The integral cross sections show a large reaction threshold due to the quantum endothermicity of the reaction, and they monotonically increase with the collision energy. As a result, the temperature dependence of the rate constant is of the Arrhenius type. In addition, it was found that reactivity is enhanced by reactant vibrational excitation. The calculated thermal rate constant shows a significant improvement over that obtained on the DMBE IV potential, but it still underestimates the experimental consensus.
Mattar, Saba M.; Sanford, Jacob
2009-09-01
The rotational effects of the CH3 and CF3 groups on the electronic structure and nuclear hyperfine coupling constants (HFCCs) in dimethylnitroxide (DMNO·) and ditrifluoro-methynitroxide (TFMNO·) are investigated using the UB1LYP hybrid density functional method. The CH3 and CF3 HFCCs of both radicals are found to obey the McConnell relation during rotation. The two CH3 groups of the DMNO· do not gear with each other, but the rotation of the first CH3 group induces only a small rocking effect (˜7°) in the second group. However, in TFMNO·, the fluorine atoms from different CF3 groups are close enough so that the steric repulsion between them causes them to act as two interlocked gears, where one drives the other. Therefore, both CF3 groups undergo full rotation. To the best of our knowledge, this is only the second example of "gearing" to be studied. Stabilization due to hyperconjugation is also a major factor that affects the magnitudes of the HFCCs of the CF3 groups during rotational averaging. Stable configurations at specific CF3 group orientations have a large overlap with the NO π-electron cloud because the lobes of the hybridized pσ(F2), pσ(F3), pσ(F5), and pσ(F6) orbitals along the F-C bonds have cylindrical symmetry and are of the correct phases for hyperconjugation to occur. The calculated TFMNO· C1-N and C2-N bond orders range from 0.91 to 0.95 as the CF3 groups are rotated. Therefore, the C-N bonds are essentially single bonds. This, in conjunction with the low rotational energy barrier of approximately 50 cm-1, explains why the EPR intensities of the 19F hyperfine splittings, in the range of 163-297 K, are characteristic of six equivalent rapidly rotating fluorine atoms. The TFMNO· out-of-plane NO vibrations induce additional s character at the 14N nucleus. This increases the magnitude of the 14N HFCC and decreases the 19F HFCCs. As the temperature increases and because of mixing of the first excited out-of-plane vibrational state, the NO
A tightly-coupled domain-decomposition approach for highly nonlinear stochastic multiphysics systems
Taverniers, Søren; Tartakovsky, Daniel M.
2017-02-01
Multiphysics simulations often involve nonlinear components that are driven by internally generated or externally imposed random fluctuations. When used with a domain-decomposition (DD) algorithm, such components have to be coupled in a way that both accurately propagates the noise between the subdomains and lends itself to a stable and cost-effective temporal integration. We develop a conservative DD approach in which tight coupling is obtained by using a Jacobian-free Newton-Krylov (JfNK) method with a generalized minimum residual iterative linear solver. This strategy is tested on a coupled nonlinear diffusion system forced by a truncated Gaussian noise at the boundary. Enforcement of path-wise continuity of the state variable and its flux, as opposed to continuity in the mean, at interfaces between subdomains enables the DD algorithm to correctly propagate boundary fluctuations throughout the computational domain. Reliance on a single Newton iteration (explicit coupling), rather than on the fully converged JfNK (implicit) coupling, may increase the solution error by an order of magnitude. Increase in communication frequency between the DD components reduces the explicit coupling's error, but makes it less efficient than the implicit coupling at comparable error levels for all noise strengths considered. Finally, the DD algorithm with the implicit JfNK coupling resolves temporally-correlated fluctuations of the boundary noise when the correlation time of the latter exceeds some multiple of an appropriately defined characteristic diffusion time.
Rustad, James R.; Felmy, Andrew R.; Hay, Benjamin P.
1996-05-01
A new approach to estimating stability constants for proton binding in multisite surface complexation models is presented. The method is based on molecular statics computation of energies for the formation of proton vacancies and interstitials in ideal periodic slabs representing the (100), (110), (010), (001), and (021) surfaces of goethite. Gas-phase energies of clusters representing the hydrolysis products of ferric iron are calculated using the same potential energy functions used for the surface. These energies are linearly related to the hydrolysis constants for ferric iron in aqueous solution. Stability constants for proton binding at goethite surfaces are estimated by assuming the same log K- Δ E relationship for goethite surface protonation reactions. These stability constants predict a pH of zero charge of 8.9, in adequate agreement with measurements on CO 2-free goethite. The estimated stability constants differ significantly from previous estimations based on Pauling bond strength. We find that nearly all the surface oxide ions are reactive; nineteen of the twenty-six surface sites investigated have log Kint between 7.7 and 9.4. This implies a site density between fifteen and sixteen reactive sites/nm for crystals dominated by (110) and (021) crystal faces.
Directory of Open Access Journals (Sweden)
Hamidi
2016-08-01
Full Text Available Background Conflict among couples is one of the most important issues in the family and often causes wives to refer for therapy. One of the most important therapeutic approaches is narrative therapy, the efficacy of which is investigated in this paper. Objectives The aim of this paper is to investigate the effectiveness of couples therapy with a narrative therapy approach for reducing couples’ conflicts. Methods This semi-experimental study used pre-test and post-test assessments to examine the efficiency of the narrative therapy approach. The study population consisted of all couples who had been married for at least 5 years and were referred to a psychology clinic for marital conflicts. Thirty couples (60 participants were selected randomly and then split into two groups of 15 couples each an experimental group and a control group. A pre-test inventory of marital conflict via a validated form was completed for both groups. Next, 8 sessions of group counseling (couples therapy with a narrative therapy approach was performed for the experimental group while the control group remained untreated. Finally, a post-test inventory of marital conflict was completed for both groups. Results The analysis of covariance of the couples’ marital conflicts between the experimental and control groups was significant (P ≤ 0.001, F value = 104.8, confidence level: 99%. The intervention of therapy reduced couples’ conflicts, increased the level of their cooperation, and improved their sexual relationship. Conclusions The results of this study show that narrative therapy is a suitable approach for solving couples’ conflicts.
A fully-coupled approach combining plastic deformation and liquid lubrication
DEFF Research Database (Denmark)
Üstünyagiz, Esmeray; Christiansen, Peter; Nielsen, Chris Valentin
This paper presents a new approach based on a fully coupled procedure in which the lubricant flow and theplastic deformation of the metallic material are solved simultaneously. The approach is applied to strip reduction of asheet with surface pockets in order to investigate the escape of the lubr......This paper presents a new approach based on a fully coupled procedure in which the lubricant flow and theplastic deformation of the metallic material are solved simultaneously. The approach is applied to strip reduction of asheet with surface pockets in order to investigate the escape...... of the lubricant from the pocket by means of MicroPlasto HydroDynamic Lubrication (MPHDL) and Micro Plasto HydroStatic Lubrication (MPHSL) mechanisms....
On the pole content of coupled channels chiral approaches used for the K bar N system
Cieplý, A.; Mai, M.; Meißner, Ulf-G.; Smejkal, J.
2016-10-01
Several theoretical groups describe the antikaon-nucleon interaction at low energies within approaches based on the chiral SU(3) dynamics and including next-to-leading order contributions. We present a comparative analysis of the pertinent models and discuss in detail their pole contents. It is demonstrated that the approaches lead to very different predictions for the K- p amplitude extrapolated to subthreshold energies as well as for the K- n amplitude. The origin of the poles generated by the models is traced to the so-called zero coupling limit, in which the inter-channel couplings are switched off. This provides new insights into the pole contents of the various approaches. In particular, different concepts of forming the Λ (1405) resonance are revealed and constraints related to the appearance of such poles in a given approach are discussed.
Titratable Macroions in Multivalent Electrolyte Solutions: Strong Coupling Dressed Ion Approach
Adzic, Natasa
2016-01-01
We present a theoretical description of the effect of polyvalent ions on the interaction between titratable macro-ions. The model system consists of two point-like macro-ions with dissociable sites, immersed in an asymmetric ionic mixture of monovalent and polyvalent salts. We formulate a {\\em dressed ion strong coupling theory}, based on the decomposition of the asymmetric ionic mixture into a weakly electrostatically coupled monovalent salt, and into polyvalent ions that are strongly electrostatically coupled to the titratable macro-ions. The charge of the macroions is not considered as fixed, but is allowed to respond to local bathing solution parameters (electrostatic potential, $pH$ of the solution, salt concentration) through a simple {\\em charge regulation} model. The approach presented, yielding an effective polyvalent-ion mediated interaction between charge-regulated macro-ions at various solution conditions, describes the strong coupling equivalent of the Kirkwood-Schumaker interaction.
Purcell, David W; Mizuno, Yoko; Smith, Dawn K; Grabbe, Kristina; Courtenay-Quick, Cari; Tomlinson, Hank; Mermin, Jonathan
2014-01-01
Thirty years after the beginning of the HIV epidemic, gay, bisexual, and other men who have sex with men (collectively called MSM) bear a disproportionate burden of HIV in the United States and continue to acquire a distressingly high number and proportion of new infections. Historically, HIV prevention for MSM has been focused on individual-level behavior change, rarely intervening with MSM as part of a couple. Yet, an estimated 33–67% of HIV infections among MSM are acquired from primary sexual partners, suggesting that work with MSM as couples could be an important contributor to prevention. Given the emergence of high impact combination HIV prevention, it is timely to consider how work with the broad variety of male couples can improve both personal and community health. Couples HIV testing and counseling for MSM is an important advance for identifying men who are unaware that they are HIV-positive, identifying HIV-discordant couples, and supporting men who want to learn their HIV status with their partner. Once men know their HIV status, new advances in biomedical prevention, which can dramatically reduce risk of HIV transmission or acquisition, allow men to make prevention decisions that can protect themselves and their partners. This paper highlights the present-day challenges and benefits of using a couples-based approach with MSM in the era of combination prevention to increase knowledge of HIV status, increase identification of HIV discordant couples to improve targeting prevention services,and support mutual disclosure of HIV status.
Light-Quark Baryon Spectroscopy within ANL-Osaka Dynamical Coupled-Channels Approach
Kamano, Hiroyuki
2016-10-01
Recent results on the study of light-quark baryons with the ANL-Osaka dynamical coupled-channels (DCC) approach are presented, which contain the N^* and Δ ^* spectroscopy via the analysis of π N and γ N reactions and the Λ ^* and Σ ^* spectroscopy via the analysis of K^- p reactions. A recent application of our DCC approach to neutrino-nucleon reactions in the resonance region is also presented.
An agent-based negotiation approach for balancing multiple coupled control domains
DEFF Research Database (Denmark)
Umair, Aisha; Clausen, Anders; Jørgensen, Bo Nørregaard
2015-01-01
Solving multi-objective multi-issue negotiation problems involving interdependent issues distributed among multiple control domains is inherent to most non-trivial cyber-physical systems. In these systems, the coordinated operation of interconnected subsystems performing autonomous control....... The proposed approach can solve negotiation problems with interdependent issues across multiple coupled control domains. We demonstrate our approach by solving a coordination problem where a Combined Heat and Power Plant must allocate electricity for three commercial greenhouses to ensure the required plant...
Energy Technology Data Exchange (ETDEWEB)
Robinson, H.P.; Potter, Elinor
1971-03-01
This collection of mathematical data consists of two tables of decimal constants arranged according to size rather than function, a third table of integers from 1 to 1000, giving some of their properties, and a fourth table listing some infinite series arranged according to increasing size of the coefficients of the terms. The decimal values of Tables I and II are given to 20 D.
Sparavigna, Amelia Carolina
2012-01-01
As proposed in a previous paper, the decorations of ancient objects can provide some information on the approximate evaluations of constant {\\pi}, the ratio of circumference to diameter. Here we discuss some disks found in the tomb of Hemaka, the chancellor of a king of the First Dynasty of Egypt, about 3000 BC. The discussion is based on measurements of the dimensionless ratio of lengths.
Colmenares, Pedro J; López, Floralba; Olivares-Rivas, Wilmer
2009-12-01
We carried out a molecular-dynamics (MD) study of the self-diffusion tensor of a Lennard-Jones-type fluid, confined in a slit pore with attractive walls. We developed Bayesian equations, which modify the virtual layer sampling method proposed by Liu, Harder, and Berne (LHB) [P. Liu, E. Harder, and B. J. Berne, J. Phys. Chem. B 108, 6595 (2004)]. Additionally, we obtained an analytical solution for the corresponding nonhomogeneous Langevin equation. The expressions found for the mean-squared displacement in the layers contain naturally a modification due to the mean force in the transverse component in terms of the anisotropic diffusion constants and mean exit time. Instead of running a time consuming dual MD-Langevin simulation dynamics, as proposed by LHB, our expression was used to fit the MD data in the entire survival time interval not only for the parallel but also for the perpendicular direction. The only fitting parameter was the diffusion constant in each layer.
Directory of Open Access Journals (Sweden)
Sondos Mehri
2016-01-01
Full Text Available Electronic biomedical implantable sensors need power to perform. Among the main reported approaches, inductive link is the most commonly used method for remote powering of such devices. Power efficiency is the most important characteristic to be considered when designing inductive links to transfer energy to implantable biomedical sensors. The maximum power efficiency is obtained for maximum coupling and quality factors of the coils and is generally limited as the coupling between the inductors is usually very small. This paper is dealing with geometry optimization of inductively coupled printed spiral coils for powering a given implantable sensor system. For this aim, Iterative Procedure (IP and Genetic Algorithm (GA analytic based optimization approaches are proposed. Both of these approaches implement simple mathematical models that approximate the coil parameters and the link efficiency values. Using numerical simulations based on Finite Element Method (FEM and with experimental validation, the proposed analytic approaches are shown to have improved accurate performance results in comparison with the obtained performance of a reference design case. The analytical GA and IP optimization methods are also compared to a purely Finite Element Method based on numerical optimization approach (GA-FEM. Numerical and experimental validations confirmed the accuracy and the effectiveness of the analytical optimization approaches to design the optimal coil geometries for the best values of efficiency.
Modular approach to novel chiral aryl-ferrocenyl phosphines by Suzuki cross-coupling
DEFF Research Database (Denmark)
Jensen, Jakob Feldthusen; Søtofte, Inger; Sorensen, H.O.;
2002-01-01
Two novel planar chiral and atropisomeric P,N and P,O aryl-ferrocenyl ligand systems have been developed. The strategy is short and involves a new synthetic approach to aryl-ferrocenyl compounds via a Suzuki cross-coupling procedure. The modular design can easily give access to variety of chiral ...
Ramanathan, Mani; Liu, Shiuh-Tzung
2015-05-15
A transition metal free approach for the synthesis of substituted phenanthridines from the coupling reaction of aryldiazonium tetrafluoroborates with nitriles has been developed. This operationally simple protocol proceeds through a substitution of aryldiazonium with nitriles followed by an intramolecular arylation to provide the corresponding phenanthridines in moderate to excellent yields.
Coupled particle filtering : A new approach for P300-based analysis of mental fatigue
Jarchi, Delaram; Sanei, Saeid; Mohseni, Hamid R.; Lorist, Monicque M.
2011-01-01
A new method for investigating mental fatigue based on P300 variability is presented here. In this approach a new coupled particle filtering for tracking variability of P300 subcomponents, i.e., P3a and P3b, across trials is developed. The latency, amplitude, and width of each subcomponent, as the m
POCKET RADIUS OF A HADRON AND STRONG COUPLING CONSTANT AT HIGH ENERGY%强子口袋半径及高能情况下的强耦合常数
Institute of Scientific and Technical Information of China (English)
于长丰; 阎坤; 杨新铁
2004-01-01
according to the relationship between the strong interaction force range and strong coupling constant among quarks in a hadron, a brief computational method on the pocket radius of a hadron is given in this paper. The strong coupling constant at high energy is also calculated and quite consistent with the experimental value made at at Tevatron -p p Collider.%根据夸克间强相互作用力程随强跑动耦合常数的变化关系,给出了强子口袋半径的一种简明的计算方法.同时计算了高能情况下的强耦合常数,与最近Tevatron对撞机上的实验结果相比较,吻合较好.
Energy Technology Data Exchange (ETDEWEB)
Nishihara, H; Furutani, Y; Wada, T [Faculty of Science and Technology, Ryukoku University, Otsu 520-2194 (Japan); Kanomata, T [Faculty of Engineering, Tohoku Gakuin University, Tagajo 985-8537 (Japan); Kobayashi, K; Ishida, K [Graduate School of Engineering, Tohoku University, Sendai 980-8579 (Japan); Kainuma, R [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577 (Japan); Koyama, K; Watanabe, K, E-mail: nishihara@rins.ryukoku.ac.j [Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan)
2010-01-01
The hyperfine coupling constant for {sup 59}Co in the ferromagnetic state of a Heusler alloy Co{sub 2}TiGa in the high-field range has been estimated to be 170 kOe per 1 {mu}{sub B} of the moment of cobalt atom from the high-field magnetic susceptibility of 2.3 x 10{sup -6} emu/gOe measured at 5 K in a field range from 20 to 70 kOe and a reported positive high-field NMR shift of +0.83 percent. The value of the hyperfine coupling constant has been found to be even larger in the case of Co{sub 2}VGa. These features suggest that the positive hyperfine field at Co nucleus in the Co-based Heusler alloys is due to conduction electron polarization rather than a transferred hyperfine field.
Energy Technology Data Exchange (ETDEWEB)
Gray, Patrick J. [Trace Element Research Laboratory, School of Earth Sciences, The Ohio State University, 125 S. Oval Mall, Columbus, OH 43210 (United States); Department of Chemistry, The Ohio State University, 120 18th Avenue, Columbus, OH 43210 (United States); Olesik, John W., E-mail: olesik.2@osu.edu [Trace Element Research Laboratory, School of Earth Sciences, The Ohio State University, 125 S. Oval Mall, Columbus, OH 43210 (United States)
2015-03-01
Reaction gas flow rate dependent Ar{sub 2}{sup +} and Ar{sup +} signals are correlated to fundamental kinetic rate coefficients. A simple calculation, assuming that gas exits the reaction cell due only to effusion, is described to estimate the gas pressure in the reaction cell. The value of the product of the kinetic rate constant and the ion residence time in the reaction cell can be determined from experimental measurement of the decrease in an ion signal as a function of reaction gas flow rate. New kinetic rate constants are determined for the reaction of CH{sub 3}F with Ar{sup +} and Ar{sub 2}{sup +}. - Highlights: • How to determine pressure and the product of the kinetic rate constant times the ion residence time in reaction cell • Relate measured ICP-DRC-MS signals versus gas flow rate to kinetic rate constants measured previously using SIFT-MS • Describe how to determine previously unmeasured kinetic rate constants using ICP-DRC-MS.
Welsch, Ralph; Manthe, Uwe
2012-12-28
The multi-layer extension of the multi-configurational time-dependent Hartree (MCTDH) approach is applied to the investigation of elementary bimolecular chemical reactions. Cumulative reaction probabilities and thermal rate constants of the H + CH(4) → H(2) + CH(3) reaction are calculated using flux correlation functions and the quantum transition state concept. Different coordinate systems and potential energy surfaces (PESs) are studied. The convergence properties of different layerings are investigated and the efficiency of multi-layer MCTDH approach is compared to the standard MCTDH approach. It is found that the multi-layer approach can decrease the numerical effort by more than an order of magnitude. The increased efficiency resulting from the multi-layer MCTDH approach is crucial for quantum dynamical calculations on recent global H + CH(4) → H(2) + CH(3) PESs, e.g., the ZBB3-PES [Z. Xie, J. M. Bowman, and X. Zhang, J. Chem. Phys. 125, 133120 (2006)] based on permutational invariant polynomials, which are numerically more demanding than earlier PESs. The results indicate that an accurate description of all transition state frequencies is important to obtain accurate thermal rate constants.
Bouhmadi-López, Mariam; Marto, João; Morais, João; Zhuk, Alexander
2016-01-01
In this paper, we consider the Universe at the late stage of its evolution and deep inside the cell of uniformity. At these scales, we can consider the Universe to be filled with dust-like matter in the form of discretely distributed galaxies, a $K$-essence scalar field, playing the role of dark energy, and radiation as matter sources. We investigate such a Universe in the mechanical approach. This means that the peculiar velocities of the inhomogeneities (in the form of galaxies) as well as the fluctuations of the other perfect fluids are non-relativistic. Such fluids are designated as coupled because they are concentrated around the inhomogeneities. In the present paper, we investigate the conditions under which the $K$-essence scalar field with the most general form for its action can become coupled. We investigate at the background level three particular examples of the $K$-essence models: (i) the pure kinetic $K$-essence field, (ii) a $K$-essence with a constant speed of sound and (iii) the $K$-essence m...
Brézin, E
1992-01-01
In the usual matrix-model approach to random discretized two-dimensional manifolds, one introduces n Ising spins on each cell, i.e. a discrete version of 2D quantum gravity coupled to matter with a central charge n/2. The matrix-model consists then of an integral over $2^{n}$ matrices, which we are unable to solve for $n>1$. However for a fixed genus we can expand in the cosmological constant g for arbitrary values of n, and a simple minded analysis of the series yields for n=0,1 and 2 the expected results for the exponent $\\gamma_{string}$ with an amazing precision given the small number of terms that we considered. We then proceed to larger values of n. Simple tests of universality are successfully applied; for instance we obtain the same exponents for n=3 or for one Ising model coupled to a one dimensional target space. The calculations are easily extended to states Potts models, through an integration over $q^{n}$ matrices. We see no sign of the tachyonic instability of the theory, but we have only consid...
Energy Technology Data Exchange (ETDEWEB)
Cicero, Daniel O.; Barbato, Gaetano; Koch, Uwe; Ingallinella, Paolo; Bianchi, Elisabetta; Sambucini, Sonia; Neddermann, Petra; De Francesco, Raffaele; Pessi, Antonello; Bazzo, Renzo
2001-05-15
A new isotope-filtered experiment has been designed to measure homonuclear three-bond J(H{sup N}H{sup {alpha}}) coupling constants of unlabeled peptides complexed with labeled proteins. The new experiment is based on the 3D HNHA pulse scheme, and belongs to the 'quantitative J-correlation' type. It has been applied to a decapeptide inhibitor bound to the proteinase domain of the NS3 protein of human hepatitis C virus (HCV)
Agbaoye, R O; Akinlami, J O; Afolabi, T A; Karazhanov, S Zh; Ceresoli, D; Adebayo, G A
2016-01-01
In this work, we report for the first time, detailed calculations of elastic and thermodynamic properties of organic poly(3,4-ethylenedioxythiophene), PEDOT, in an undiluted state, using PBE and PBEsol-PAW pseudopotentials within the framework of Generalized Gradient Approximation Density Functional Theory. Contrary to Molecular Dynamic simulations, series of PBE and PBEsol-PAW calculations in the current work revealed the most stable state of monoclinic structured pristine PEDOT. We determined thirteen (13) independent elastic constants with elastic compliance which enables us to establish other elastic properties of pristine PEDOT; the Pugh's ratio and the Vicker's hardness calculations show small mismatches with PBE and PBEsol-PAW pseudopotentials. The Debye temperature TD is predicted both in the PBE and PBEsol-PAW calculations while the specific heat capacity Cv(T) follows the Dulong-Petit curve having no mismatch with Debye model at low temperature, with PBE predicting a higher Debye sound velocity than...
A new approach to measuring partnership concurrency and its association with HIV risk in couples.
Helleringer, Stéphane; Mkandawire, James; Kohler, Hans-Peter
2014-12-01
Empirical estimates of the association between concurrent partnerships (CP) and HIV risk are affected by non-sampling errors in survey data on CPs, e.g., because respondents misreport the extent of their CPs. We propose a new approach to measuring CPs in couples, which permits assessing how respondent errors affect estimates of the association between CPs and HIV risk. Each couple member is asked (1) to report whether s/he has engaged in CPs and (2) to assess whether his/her partner has engaged in CPs, since their couple started. Cross-tabulating these data yields multiple classifications (with varying combinations of sensitivity/specificity) of the CPs of each couple member. We then measure the association between CPs and HIV outcomes according to each classification. The resulting range of estimates is an indicator of the uncertainty associated with respondent errors. We tested this approach using data on 520 matched couples drawn from the Likoma Network Study. Results suggest that existing tests of the concurrency hypothesis are affected by significant uncertainty.
Kempgens, Pierre; Rosé, Jacky
2011-03-01
Two-dimensional ⁵⁹Co correlation spectroscopy (COSY) and double-quantum-filtered (DQF) COSY NMR experiments are reported for the tetrahedral mixed-metal cluster HFeCo₃(CO)₁₀(PCyH₂)(PPh₂[CH₂C(O)Ph]), which consists from the point of view of ⁵⁹Co NMR spectroscopy, of an AMX system of three-spin S=7/2. Both 2D NMR spectra prove the existence of a J scalar coupling constant between non-equivalent ⁵⁹Co nuclei. By contrast to what happens with the conventional 2D ⁵⁹Co COSY NMR spectrum, it was possible to simulate the 2D ⁵⁹Co DQF-COSY NMR spectrum by density matrix calculations in order to extract the values of the ¹J(⁵⁹Co-⁵⁹Co) coupling constants. The comparison between experimental and theoretical 2D NMR spectra gives spin-couplings constants of several hundreds Hertz for this cluster. Copyright © 2010 Elsevier Inc. All rights reserved.
Photo-Ionization of Noble Gases: A Demonstration of Hybrid Coupled Channels Approach
Directory of Open Access Journals (Sweden)
Vinay Pramod Majety
2015-01-01
Full Text Available We present here an application of the recently developed hybrid coupled channels approach to study photo-ionization of noble gas atoms: Neon and Argon. We first compute multi-photon ionization rates and cross-sections for these inert gas atoms with our approach and compare them with reliable data available from R-matrix Floquet theory. The good agreement between coupled channels and R-matrix Floquet theory show that our method treats multi-electron systems on par with the well established R-matrix theory. We then apply the time dependent surface flux (tSURFF method with our approach to compute total and angle resolved photo-electron spectra from Argon with linearly and circularly polarized 12 nm wavelength laser fields, a typical wavelength available from Free Electron Lasers (FELs.
Exact Solutions of the Coupled KdV system via a Formally Variable Separation Approach
Institute of Scientific and Technical Information of China (English)
LOUSee－Yue; LINJi; 等
2001-01-01
Most of the nonlinear physics systems are essentially nonintegrable.There in no very doog analytical approach to solve nonintegrable system.The variable separation approach is a powerful method in linear physics.In this letter,the formal variable separation approach is established to solve the generalized nonlinear mathematical physics equation.The method is valid not only for integrable models but also for nonintegrable models.Taking a nonintegrable coupled KdV equation system as a simple example,abundant solitary wave solutions and conoid wave solutions are revealed.
Exact Solutions of the Coupled KdV System via a Formally Variable Separation Approach
Institute of Scientific and Technical Information of China (English)
LOU Sen-Yue; TANG Xiao-Yan; LIN Ji
2001-01-01
Most of the nonlinear physics systems are essentially nonintegrable. There is no very good analytical approach to solve nonintegrable system. The variable separation approach is a powerful method in linear physics. In this letter, the formal variable separation approach is established to solve the generalized nonlinear mathematical physics equation. The method is valid not only for integrable models but also for nonintegrable models. Taking a nonintegrable coupled KdV equation system as a simple example, abundant solitary wave solutions and conoid wave solutions are revealed.
Rivero, Pablo; Loschen, Christoph; Moreira, Ibério De P R; Illas, Francesc
2009-11-15
This work explores the performance of periodic plane wave density functional theory calculations with an on-site Coulomb correction to the standard LDA and GGA exchange-correlation potential--commonly used to describe strongly correlated solids--in describing the magnetic coupling constant of a series of molecular compounds representative of dinuclear Cu complexes and of organic diradicals. The resulting LDA+U or GGA+U formalisms, lead to results comparable to experiment and to those obtained by means of standard hybrid functionals provided that the value of the U parameter is adequately chosen. Hence, these methods offer an alternative efficient computational scheme to correct LDA and GGA approaches to adequately describe the electronic structure and magnetic coupling in large molecular magnetic systems, although at the expenses of introducing an empirical (U) parameter. For all investigated copper dinuclear systems, the LDA+U and GGA+U approaches lead to an improvement in the description of magnetic properties over the original LDA and GGA schemes with an accuracy similar to that arising from the hybrid B3LYP functional, by increasing the on-site Coulomb repulsion with a moderate U value. Nevertheless, the introduction of an arbitrary U value in the 0-10 eV range most often provides the correct ground-state spin distribution and the correct sign of the magnetic coupling constant.
Transformation Optics Approach to Plasmon-Exciton Strong Coupling in Nanocavities
Li, Rui-Qi; Hernángomez-Pérez, D.; García-Vidal, F. J.; Fernández-Domínguez, A. I.
2016-09-01
We investigate the conditions yielding plasmon-exciton strong coupling at the single emitter level in the gap between two metal nanoparticles. Inspired by transformation optics ideas, a quasianalytical approach is developed that makes possible a thorough exploration of this hybrid system incorporating the full richness of its plasmonic spectrum. This allows us to reveal that by placing the emitter away from the cavity center, its coupling to multipolar dark modes of both even and odd parity increases remarkably. This way, reversible dynamics in the population of the quantum emitter takes place in feasible implementations of this archetypal nanocavity.
Energy Technology Data Exchange (ETDEWEB)
Milani, Gabriele, E-mail: milani@stru.polimi.it, E-mail: gabriele.milani@polimi.it [Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milan (Italy); Hanel, Thomas; Donetti, Raffaella [Pirelli Tyre, Via Alberto e Piero Pirelli 25, 20126 Milan (Italy); Milani, Federico [CHEMCO Consultant, Via J.F. Kennedy 2, 45030 Occhiobello (Italy)
2015-03-10
The basic reaction scheme due to Han and co-workers for NR vulcanized with sulphur is adopted and modified taking into account the single contributions of the different accelerators, focusing in particular on some experimental data ad hoc obtained at Pirelli’s laboratories, where NR was vulcanized at different temperatures (from 150 to 180 °C) and concentrations of sulphur, using TBBS and DPG in the mixture as co-agents. Typically, the chain reactions are initiated by the formation of macro-compounds that are responsible of the formation of the unmatured crosslinked polymer. This first reaction depends on the reciprocal concentrations of all components and their chemical nature. In presence of two accelerators, it was considered that the reactions between each single accelerator and the NR raw material occur in parallel, making the reasonable assumption that there are no mutual reactions between the two accelerators. From the kinetic scheme adopted, a closed form solution was found for the crosslink density, with the only limitation that the induction period is excluded from computations. Even kinetic constants are evaluated in closed form, avoiding a numerically demanding least-squares best fitting on rheometer experimental data. Two series of experiments available, relying into rheometer curves at different temperatures and different concentrations of sulphur and accelerator, are utilized to evaluate the fitting capabilities of the mathematical model. Very good agreement between numerical output and experimental data is experienced in all cases analysed.
Directory of Open Access Journals (Sweden)
Chandrasekhar Venkata
Full Text Available NMR spectroscopy is the most popular technique used for structure elucidation of small organic molecules in solution, but incorrect structures are regularly reported. One-bond proton-carbon J-couplings provide additional information about chemical structure because they are determined by different features of molecular structure than are proton and carbon chemical shifts. However, these couplings are not routinely used to validate proposed structures because few software tools exist to predict them. This study assesses the accuracy of Density Functional Theory for predicting them using 396 published experimental observations from a diverse range of small organic molecules. With the B3LYP functional and the TZVP basis set, Density Functional Theory calculations using the open-source software package NWChem can predict one-bond CH J-couplings with good accuracy for most classes of small organic molecule. The root-mean-square deviation after correction is 1.5 Hz for most sp3 CH pairs and 1.9 Hz for sp2 pairs; larger errors are observed for sp3 pairs with multiple electronegative substituents and for sp pairs. These results suggest that prediction of one-bond CH J-couplings by Density Functional Theory is sufficiently accurate for structure validation. This will be of particular use in strained ring systems and heterocycles which have characteristic couplings and which pose challenges for structure elucidation.
Venkata, Chandrasekhar; Forster, Mark J; Howe, Peter W A; Steinbeck, Christoph
2014-01-01
NMR spectroscopy is the most popular technique used for structure elucidation of small organic molecules in solution, but incorrect structures are regularly reported. One-bond proton-carbon J-couplings provide additional information about chemical structure because they are determined by different features of molecular structure than are proton and carbon chemical shifts. However, these couplings are not routinely used to validate proposed structures because few software tools exist to predict them. This study assesses the accuracy of Density Functional Theory for predicting them using 396 published experimental observations from a diverse range of small organic molecules. With the B3LYP functional and the TZVP basis set, Density Functional Theory calculations using the open-source software package NWChem can predict one-bond CH J-couplings with good accuracy for most classes of small organic molecule. The root-mean-square deviation after correction is 1.5 Hz for most sp3 CH pairs and 1.9 Hz for sp2 pairs; larger errors are observed for sp3 pairs with multiple electronegative substituents and for sp pairs. These results suggest that prediction of one-bond CH J-couplings by Density Functional Theory is sufficiently accurate for structure validation. This will be of particular use in strained ring systems and heterocycles which have characteristic couplings and which pose challenges for structure elucidation.
Energy Technology Data Exchange (ETDEWEB)
Chahid, M.; Benhamou, M. E-mail: benhamou.mabrouk@caramail.com
2000-04-01
The aim of this paper is the investigation of the critical properties of two strongly coupled paramagnetic sublattices exhibiting a paramagnetic-ferrimagnetic transition, at some critical temperature T{sub c} greater than the room temperature. In order to take into account the strong fluctuations of the magnetization near the critical point, use is made of the renormalization-group (RG) techniques applied to an elaborated field model describing such a transition, which is of Landau-Ginzburg-Wilson type. The associated free energy or action is a functional of two kinds of order parameters (local magnetizations), which are scalar fields phi (cursive,open) Greek and {psi} relative to these sublattices. It involves quadratic and quartic terms in both fields, and a lowest-order coupling C{sub o}phi (cursive,open) Greek{psi}, where C{sub o}>0 stands for the coupling constant measuring the interaction between the two sublattices. We first show that the associated field theory is renormalizable at any order of the perturbation series in the coupling constants, up to a critical dimension d{sub c}=4, and that, the corresponding counterterms have the same form as those relative to the usual phi (cursive,open) Greek{sup 4}-theory (C{sub o}=0). The existence of the renormalization theory enables us to write the RG-equations satisfied by the correlation functions. We solve these using the standard characteristics method, to get all critical properties of the system under investigation. We first determine the exact shape of the critical line in the (T,C)-plane, along which the system undergoes a phase transition. Second, we determine the scaling laws of the correlation functions, with respect to relevant parameters of the problem, namely, the wave vector q, the (renormalized) coupling C and the temperature shift T-T{sub c}. We find that these scaling laws are characterized by critical exponents, which are the same as those relative to Ising-like magnetic systems.
Quantum dynamics of a vibronically coupled linear chain using a surrogate Hamiltonian approach.
Lee, Myeong H; Troisi, Alessandro
2016-06-07
Vibronic coupling between the electronic and vibrational degrees of freedom has been reported to play an important role in charge and exciton transport in organic photovoltaic materials, molecular aggregates, and light-harvesting complexes. Explicitly accounting for effective vibrational modes rather than treating them as a thermal environment has been shown to be crucial to describe the effect of vibronic coupling. We present a methodology to study dissipative quantum dynamics of vibronically coupled systems based on a surrogate Hamiltonian approach, which is in principle not limited by Markov approximation or weak system-bath interaction, using a vibronic basis. We apply vibronic surrogate Hamiltonian method to a linear chain system and discuss how different types of relaxation process, intramolecular vibrational relaxation and intermolecular vibronic relaxation, influence population dynamics of dissipative vibronic systems.
Vierheilig, Carmen; Grifoni, Milena
2010-01-01
We consider a qubit coupled to a nonlinear quantum oscillator, the latter coupled to an Ohmic bath, and investigate the qubit dynamics. This composed system can be mapped onto that of a qubit coupled to an effective bath. An approximate mapping procedure to determine the spectral density of the effective bath is given. Specifically, within a linear response approximation the effective spectral density is given by the knowledge of the linear susceptibility of the nonlinear quantum oscillator. To determine the actual form of the susceptibility, we consider its periodically driven counterpart, the problem of the quantum Duffing oscillator within linear response theory in the driving amplitude. Knowing the effective spectral density, the qubit dynamics is investigated. In particular, an analytic formula for the qubit's population difference is derived. Within the regime of validity of our theory, a very good agreement is found with predictions obtained from a Bloch-Redfield master equation approach applied to the...
Inverse Scattering Transform of the Coupled Sasa-Satsuma Equation by Riemann-Hilbert Approach
Wu, Jian-Ping; Geng, Xian-Guo
2017-05-01
The inverse scattering transform of a coupled Sasa-Satsuma equation is studied via Riemann-Hilbert approach. Firstly, the spectral analysis is performed for the coupled Sasa-Satsuma equation, from which a Riemann-Hilbert problem is formulated. Then the Riemann-Hilbert problem corresponding to the reflection-less case is solved. As applications, multi-soliton solutions are obtained for the coupled Sasa-Satsuma equation. Moreover, some figures are given to describe the soliton behaviors, including breather types, single-hump solitons, double-hump solitons, and two-bell solitons. Supported by the National Natural Science Foundation of China under Project Nos. 11331008 and 11171312 and the Collaborative Innovation Center for Aviation Economy Development of Henan Province
Directory of Open Access Journals (Sweden)
A. H. Bhrawy
2014-01-01
Full Text Available One of the most important advantages of collocation method is the possibility of dealing with nonlinear partial differential equations (PDEs as well as PDEs with variable coefficients. A numerical solution based on a Jacobi collocation method is extended to solve nonlinear coupled hyperbolic PDEs with variable coefficients subject to initial-boundary nonlocal conservation conditions. This approach, based on Jacobi polynomials and Gauss-Lobatto quadrature integration, reduces solving the nonlinear coupled hyperbolic PDEs with variable coefficients to a system of nonlinear ordinary differential equation which is far easier to solve. In fact, we deal with initial-boundary coupled hyperbolic PDEs with variable coefficients as well as initial-nonlocal conditions. Using triangular, soliton, and exponential-triangular solutions as exact solutions, the obtained results show that the proposed numerical algorithm is efficient and very accurate.
Chahid, M
2000-01-01
The aim of this paper is the investigation of the critical properties of two strongly coupled paramagnetic sublattices exhibiting a paramagnetic-ferrimagnetic transition, at some critical temperature T sub c greater than the room temperature. In order to take into account the strong fluctuations of the magnetization near the critical point, use is made of the renormalization-group (RG) techniques applied to an elaborated field model describing such a transition, which is of Landau-Ginzburg-Wilson type. The associated free energy or action is a functional of two kinds of order parameters (local magnetizations), which are scalar fields phi (cursive,open) Greek and psi relative to these sublattices. It involves quadratic and quartic terms in both fields, and a lowest-order coupling C sub o phi (cursive,open) Greek psi, where C sub o >0 stands for the coupling constant measuring the interaction between the two sublattices. We first show that the associated field theory is renormalizable at any order of the pertur...
Blossier, B; Brinet, M; De Soto, F; Morenas, V; Pène, O; Petrov, K; Rodríguez-Quintero, J
2014-01-01
This paper reports on the determination of $\\alpha_S$ from lattice simulations with 2+1+1 twisted-mass dynamical flavours {\\it via} the computation of the ghost-gluon coupling renormalized in the MOM Taylor scheme. A high-statistics sample of gauge configurations, used to evaluate the coupling from ghost and gluon propagators, allows for the appropriate update of previous results, now performing an improved analysis of data with reduced statistical errors and the systematical uncertainties under a better control.
Zaheer, Muhammad Hamad; Rehan, Muhammad; Mustafa, Ghulam; Ashraf, Muhammad
2014-11-01
This paper proposes a novel state feedback delay-range-dependent control approach for chaos synchronization in coupled nonlinear time-delay systems. The coupling between two systems is esteemed to be nonlinear subject to time-lags. Time-varying nature of both the intrinsic and the coupling delays is incorporated to broad scope of the present study for a better-quality synchronization controller synthesis. Lyapunov-Krasovskii (LK) functional is employed to derive delay-range-dependent conditions that can be solved by means of the conventional linear matrix inequality (LMI)-tools. The resultant control approach for chaos synchronization of the master-slave time-delay systems considers non-zero lower bound of the intrinsic as well as the coupling time-delays. Further, the delay-dependent synchronization condition has been established as a special case of the proposed LK functional treatment. Furthermore, a delay-range-dependent condition, independent of the delay-rate, has been provided to address the situation when upper bound of the delay-derivative is unknown. A robust state feedback control methodology is formulated for synchronization of the time-delay chaotic networks against the L2 norm bounded perturbations by minimizing the L2 gain from the disturbance to the synchronization error. Numerical simulation results are provided for the time-delay chaotic networks to show effectiveness of the proposed delay-range-dependent chaos synchronization methodologies. Copyright © 2014 ISA. Published by Elsevier Ltd. All rights reserved.
Qiu, Y.; Wu, C. Q.; Nasu, K.
2005-12-01
In connection with the recent experimental discovery on photoenhancements of the electronic conductivity and the quasi-static electric susceptibility in SrTiO3 , we theoretically study a photogeneration mechanism of charged and conductive ferroelectric domains in this perovskite type quantum dielectric. The photo-generated electron, being quite itinerant in the 3d band of Ti4+ , is assumed to couple weakly but quadratically with soft-anharmonic T1u phonons in this quantum dielectric, in view of the parity of this lattice vibration. The photo-generated electron is also assumed to couple strongly but linearly with the breathing type high energy phonons. Using a tight-binding model for electrons, we will show that this dual electron-phonon coupling results in two types of polarons, a “super-para-electric (SPE) large polaron” with a quasi-globle parity violation, and an “off-center type self-trapped polaron” with only a local parity violation. This SPE large polaron is shown to be equal to a singly charged (e-) and conductive ferroelectric domain with a quasi-macroscopic range. Two of such large polarons are shown to aggregate and form an SPE large bipolaron, which is still conductive. Various other bipolaron clusters are also shown to be formed in this electron-phonon coupled system. These large polarons have a high mobility and an enhanced quasi-static dielectric susceptibility. Effect of adulteration is also discussed.
A mono-dimensional nuclear fuel performance analysis code, PUMA, development from a coupled approach
Energy Technology Data Exchange (ETDEWEB)
Cheon, J. S.; Lee, B. O.; Lee, C. B. [Korea Atomic Energy Research Institute, 989-111 Daedeok-daero, Yuseong, Daejeon, 305-353 (Korea, Republic of); Yacout, A. M. [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States)
2013-07-01
Multidimensional-multi-physical phenomena in nuclear fuels are treated as a set of mono-dimensional-coupled problems which encompass heat, displacement, fuel constituent redistribution, and fission gas release. Rather than uncoupling these coupled equations as in conventional fuel performance analysis codes, efforts are put into to obtain fully coupled solutions by relying on the recent advances of numerical analysis. Through this approach, a new SFR metal fuel performance analysis code, called PUMA (Performance of Uranium Metal fuel rod Analysis code) is under development. Although coupling between temperature and fuel constituent was made easily, the coupling between the mechanical equilibrium equation and a set of stiff kinetics equations for fission gas release is accomplished by introducing one-level Newton scheme through backward differentiation formula. Displacement equations from 1D finite element formulation of the mechanical equilibrium equation are solved simultaneously with stress equation, creep equation, swelling equation, and FGR equations. Calculations was made successfully such that the swelling and the hydrostatic pressure are interrelated each other. (authors)
All-coupling polaron optical response: Analytic approaches beyond the adiabatic approximation
Klimin, S. N.; Tempere, J.; Devreese, J. T.
2016-09-01
In the present work, the problem of an all-coupling analytic description for the optical conductivity of the Fröhlich polaron is treated, with the goal being to bridge the gap in the validity range that exists between two complementary methods: on the one hand, the memory-function formalism and, on the other hand, the strong-coupling expansion based on the Franck-Condon picture for the polaron response. At intermediate coupling, both methods were found to fail as they do not reproduce diagrammatic quantum Monte Carlo results. To resolve this, we modify the memory-function formalism with respect to the Feynman-Hellwarth-Iddings-Platzman approach in order to take into account a nonquadratic interaction in a model system for the polaron. The strong-coupling expansion is extended beyond the adiabatic approximation by including in the treatment nonadiabatic transitions between excited polaron states. The polaron optical conductivity that we obtain at T =0 by combining the two extended methods agrees well, both qualitatively and quantitatively, with the diagrammatic quantum Monte Carlo results in the whole available range of the electron-phonon coupling strength.
Strasberg, Philipp; Esposito, Massimiliano
2017-06-01
We consider a classical and possibly driven composite system X ⊗Y weakly coupled to a Markovian thermal reservoir R so that an unambiguous stochastic thermodynamics ensues for X ⊗Y . This setup can be equivalently seen as a system X strongly coupled to a non-Markovian reservoir Y ⊗R . We demonstrate that only in the limit where the dynamics of Y is much faster than X , our unambiguous expressions for thermodynamic quantities, such as heat, entropy, or internal energy, are equivalent to the strong coupling expressions recently obtained in the literature using the Hamiltonian of mean force. By doing so, we also significantly extend these results by formulating them at the level of instantaneous rates and by allowing for time-dependent couplings between X and its environment. Away from the limit where Y evolves much faster than X , previous approaches fail to reproduce the correct results from the original unambiguous formulation, as we illustrate numerically for an underdamped Brownian particle coupled strongly to a non-Markovian reservoir.
Zhu, Qi-zhi; Shao, Jian-fu; Kondo, Djimedo
2008-04-01
In the present Note, we present a discrete thermodynamic approach for modeling coupled anisotropic plastic flow and damage evolution in geomaterials. The basic idea is to extend the widely-used isotropic coupled elastoplastic damage formulation to the case with induced anisotropy using a discrete approach. The total plastic strain is considered as the consequence of frictional sliding in weak sliding planes randomly distributed in the elastic solid matrix. The effective elastic tensor of damaged material is determined using damage variable associated with each family of weak sliding planes. An example of application is shown for a typical semi-brittle rock. To cite this article: Q.-Z. Zhu et al., C. R. Mecanique 336 (2008).
Bouallegue, Zied Ben; Theis, Susanne E; Pinson, Pierre
2015-01-01
Probabilistic forecasts in the form of ensemble of scenarios are required for complex decision making processes. Ensemble forecasting systems provide such products but the spatio-temporal structures of the forecast uncertainty is lost when statistical calibration of the ensemble forecasts is applied for each lead time and location independently. Non-parametric approaches allow the reconstruction of spatio-temporal joint probability distributions at a low computational cost.For example, the ensemble copula coupling (ECC) method consists in rebuilding the multivariate aspect of the forecast from the original ensemble forecasts. Based on the assumption of error stationarity, parametric methods aim to fully describe the forecast dependence structures. In this study, the concept of ECC is combined with past data statistics in order to account for the autocorrelation of the forecast error. The new approach which preserves the dynamical development of the ensemble members is called dynamic ensemble copula coupling (...
Schinabeck, C.; Erpenbeck, A.; Härtle, R.; Thoss, M.
2016-11-01
Within the hierarchical quantum master equation (HQME) framework, an approach is presented, which allows a numerically exact description of nonequilibrium charge transport in nanosystems with strong electronic-vibrational coupling. The method is applied to a generic model of vibrationally coupled transport considering a broad spectrum of parameters ranging from the nonadiabatic to the adiabatic regime and including both resonant and off-resonant transport. We show that nonequilibrium effects are important in all these regimes. In particular, in the off-resonant transport regime, the inelastic cotunneling signal is analyzed for a vibrational mode in full nonequilibrium, revealing a complex interplay of different transport processes and deviations from the commonly used G0/2 rule of thumb. In addition, the HQME approach is used to benchmark approximate master equation and nonequilibrium Green's function methods.
Exclusive open-charm near-threshold cross sections in a coupled-channel approach
Uglov, T V; Nefediev, A V; Pakhlova, G V; Pakhlov, P N
2016-01-01
Data on open-charm channels collected by the Belle Collaboration are analysed simultaneously using a unitary approach based on a coupled-channel model in a wide energy range $\\sqrt{s}=3.7\\div 4.7$ GeV. The resulting fit provides a remarkably good overall description of the line shapes in all studied channels. Parameters of 5 vector charmonium resonances are extracted from the fit.
Coupled BOUSS-2D and CMS-Wave Modeling Approach for Harbor Projects
2012-08-01
al. 2011; Demirbilek et al. 2007) is part of the Coastal Modeling System ( CMS ) for simulating combined waves, currents, sediment transport, and...III. 2011. Verification and Validation of the Coastal Modeling System : Report 2, CMS -Wave, Tech. Report ERDC/CHL-TR-11-10, U.S. Army Engineer R&D...ERDC/CHL CHETN-IV-84 August 2012 Approved for public release; distribution is unlimited. Coupled BOUSS-2D and CMS -Wave Modeling Approach for
Associated photoproduction of K+ mesons off protons within a coupled-channels K-matrix approach
Shyam, R.; Scholten, O.; Lenske, H.
2010-01-01
We investigate the p(γ,K+)Λ and p(γ,K+)Σ0 reactions within a coupled-channels effective-Lagrangian method that is based on the K-matrix approach. The two-body final channels included are πN, ηN, ϕN, ρN, γN, KΛ, and KΣ. Nonresonant meson-baryon interactions are included in the model via nucleon inter
Cosmological Constant, Fine Structure Constant and Beyond
Wei, Hao; Li, Hong-Yu; Xue, Dong-Ze
2016-01-01
In this work, we consider the cosmological constant model $\\Lambda\\propto\\alpha^{-6}$, which is well motivated from three independent approaches. As is well known, the evidence of varying fine structure constant $\\alpha$ was found in 1998. If $\\Lambda\\propto\\alpha^{-6}$ is right, it means that the cosmological constant $\\Lambda$ should be also varying. In this work, we try to develop a suitable framework to model this varying cosmological constant $\\Lambda\\propto\\alpha^{-6}$, in which we view it from an interacting vacuum energy perspective. We propose two types of models to describe the evolutions of $\\Lambda$ and $\\alpha$. Then, we consider the observational constraints on these models, by using the 293 $\\Delta\\alpha/\\alpha$ data from the absorption systems in the spectra of distant quasars, and the data of type Ia supernovae (SNIa), cosmic microwave background (CMB), baryon acoustic oscillation (BAO). We find that the model parameters can be tightly constrained to the narrow ranges of ${\\cal O}(10^{-5})$ t...
Coalson, Rob D; Cheng, Mary Hongying
2011-09-01
Analytical estimation of state-to-state rate constants is carried out for a recently developed discrete state model of chloride ion motion in a CLC chloride channel (Coalson and Cheng, J. Phys. Chem. B 2010, 114, 1424). In the original presentation of this model, the same rate constants were evaluated via three-dimensional Brownian dynamics simulations. The underlying dynamical theory is an appropriate single- or multiparticle three-dimensional Smoluchowski equation. Taking advantage of approximate geometric symmetries (based on the details of the model channel geometry), well-known formulas for state-to-state transition rates are appealed to herein and adapted as necessary to the problem at hand. Rates of ionic influx from a bulk electrolyte reservoir to the nearest binding site within the channel pore are particularly challenging to compute analytically because they reflect multi-ion interactions (as opposed to single-ion dynamics). A simple empirical correction factor is added to the single-ion rate constant formula in this case to account for the saturation of influx rate constants with increasing bulk Cl(-) concentration. Overall, the agreement between all analytically estimated rate constants is within a factor of 2 of those computed via three-dimensional Brownian dynamics simulations, and often better than this. Current-concentration curves obtained using rate constants derived from these two different computational approaches agree to within 25%.
A modal approach to light emission and propagation in coupled cavity waveguide systems
DEFF Research Database (Denmark)
Kristensen, P. T.; de Lasson, Jakob Rosenkrantz; Gregersen, Niels
2016-01-01
We theoretically investigate systems of optical cavities coupled to waveguides,which necessitates the introduction of non-trivial radiation conditions and normalization procedures. In return, the approach provides simple and accurate modeling of Green functions,Purcell factors and perturbation...... corrections, as well as an alternative approach to the so-calledcoupled mode theory. In combination, these results may form part of the foundations for highly efficient, yet physically transparent models of light emission and propagation in both classical and quantum integrated photonic circuits....
Coupled mode theory approach to depolarization associated with propagation in turbulent media
Crosignani, B.; di Porto, P.; Clifford, Steven F.
1988-06-01
Marcuse's (1974) coupled-mode theory is invoked in the present consideration of the problem of light depolarization in a turbulent atmosphere, in order to allow the evaluation of the depolarization ratio for a plane wave and comparison of its expression with that obtained in the frame of two distinct approaches predicting different behaviors. It is found that both approaches yield the same result when calculated to the same order in both of the relevant smallness parameters, thereby resolving a long-standing controversy.
Exploiting Flexibility in Coupled Electricity and Natural Gas Markets: A Price-Based Approach
DEFF Research Database (Denmark)
Ordoudis, Christos; Delikaraoglou, Stefanos; Pinson, Pierre
2017-01-01
. Considering a market-based coupling of these systems, we introduce a decision support tool that increases market efficiency in the current setup where day-ahead and balancing markets are cleared sequentially. The proposed approach relies on the optimal adjustment of natural gas price to modify the scheduling...... of power plants and reveals the necessary flexibility to handle stochastic renewable production. An essential property of this price-based approach is that it guarantees no financial imbalance (deficit or surplus) for the system operator at the day-ahead stage. Our analysis shows that the proposed...... mechanism reduces the expected system cost and efficiently accommodates high shares of renewables....
Energy Technology Data Exchange (ETDEWEB)
Laureau, A., E-mail: laureau.axel@gmail.com; Heuer, D.; Merle-Lucotte, E.; Rubiolo, P.R.; Allibert, M.; Aufiero, M.
2017-05-15
Highlights: • Neutronic ‘Transient Fission Matrix’ approach coupled to the CFD OpenFOAM code. • Fission Matrix interpolation model for fast spectrum homogeneous reactors. • Application for coupled calculations of the Molten Salt Fast Reactor. • Load following, over-cooling and reactivity insertion transient studies. • Validation of the reactor intrinsic stability for normal and accidental transients. - Abstract: In this paper we present transient studies of the Molten Salt Fast Reactor (MSFR). This generation IV reactor is characterized by a liquid fuel circulating in the core cavity, requiring specific simulation tools. An innovative neutronic approach called “Transient Fission Matrix” is used to perform spatial kinetic calculations with a reduced computational cost through a pre-calculation of the Monte Carlo spatial and temporal response of the system. Coupled to this neutronic approach, the Computational Fluid Dynamics code OpenFOAM is used to model the complex flow pattern in the core. An accurate interpolation model developed to take into account the thermal hydraulics feedback on the neutronics including reactivity and neutron flux variation is presented. Finally different transient studies of the reactor in normal and accidental operating conditions are detailed such as reactivity insertion and load following capacities. The results of these studies illustrate the excellent behavior of the MSFR during such transients.
Quantum Theory without Planck's Constant
Ralston, John P
2012-01-01
Planck's constant was introduced as a fundamental scale in the early history of quantum mechanics. We find a modern approach where Planck's constant is absent: it is unobservable except as a constant of human convention. Despite long reference to experiment, review shows that Planck's constant cannot be obtained from the data of Ryberg, Davisson and Germer, Compton, or that used by Planck himself. In the new approach Planck's constant is tied to macroscopic conventions of Newtonian origin, which are dispensable. The precision of other fundamental constants is substantially improved by eliminating Planck's constant. The electron mass is determined about 67 times more precisely, and the unit of electric charge determined 139 times more precisely. Improvement in the experimental value of the fine structure constant allows new types of experiment to be compared towards finding "new physics." The long-standing goal of eliminating reliance on the artifact known as the International Prototype Kilogram can be accompl...
Andreev, V.; Begzsuren, K.; Belousov, A.; Bertone, V.; Bolz, A.; Boudry, V.; Brandt, G.; Brisson, V.; Britzger, D.; Buniatyan, A.; Bylinkin, A.; Bystritskaya, L.; Campbell, A.J.; Cantun Avila, K.B.; Cerny, K.; Chekelian, V.; Contreras, J.G.; Cvach, J.; Currie, J.; Dainton, J.B.; Daum, K.; Diaconu, C.; Dobre, M.; Dodonov, V.; Eckerlin, G.; Egli, S.; Elsen, E.; Favart, L.; Fedotov, A.; Feltesse, J.; Fleischer, M.; Fomenko, A.; Gabathuler, E.; Gayler, J.; Gehrmann, T.; Ghazaryan, S.; Goerlich, L.; Gogitidze, N.; Gouzevitch, M.; Grab, C.; Grebenyuk, A.; Greenshaw, T.; Grindhammer, G.; Gwenlan, C.; Haidt, D.; Henderson, R.C.W.; Hladkỳ, J.; Hoffmann, D.; Horisberger, R.; Hreus, T.; Huber, F.; Huss, A.; Jacquet, M.; Janssen, X.; Jung, A.W.; Jung, H.; Kapichine, M.; Katzy, J.; Kiesling, C.; Klein, M.; Kleinwort, C.; Kogler, R.; Kostka, P.; Kretzschmar, J.; Krücker, D.; Krüger, K.; Landon, M.P.J.; Lange, W.; Laycock, P.; Lebedev, A.; Levonian, S.; Lipka, K.; List, B.; List, J.; Lobodzinski, B.; Malinovski, E.; Martyn, H.-U.; Maxfield, S.J.; Mehta, A.; Meyer, A.B.; Meyer, H.; Meyer, J.; Mikocki, S.; Morozov, A.; Müller, K.; Naumann, Th.; Newman, P.R.; Niebuhr, C.; Niehues, J.; Nowak, G.; Olsson, J.E.; Ozerov, D.; Pascaud, C.; Patel, G.D.; Perez, E.; Petrukhin, A.; Picuric, I.; Pirumov, H.; Pitzl, D.; Plačakytė, R.; Polifka, R.; Rabbertz, K.; Radescu, V.; Raicevic, N.; Ravdandorj, T.; Reimer, P.; Rizvi, E.; Robmann, P.; Roosen, R.; Rostovtsev, A.; Rotaru, M.; Šálek, D.; Sankey, D.P.C.; Sauter, M.; Sauvan, E.; Schmitt, S.; Schoeffel, L.; Schöning, A.; Sefkow, F.; Shushkevich, S.; Soloviev, Y.; Sopicki, P.; South, D.; Spaskov, V.; Specka, A.; Steder, M.; Stella, B.; Straumann, U.; Sutton, M.R.; Sykora, T.; Thompson, P.D.; Traynor, D.; Truöl, P.; Tsakov, I.; Tseepeldorj, B.; Valkárová, A.; Vallée, C.; Van Mechelen, P.; Vazdik, Y.; Wegener, D.; Wünsch, E.; Žáček, J.; Zhang, Z.; Žlebčík, R.; Zohrabyan, H.; Zomer, F.
The strong coupling constant $\\alpha_s(M_Z)$ is determined from inclusive jet and dijet cross sections in neutral-current deep-inelastic $ep$ scattering (DIS) measured at HERA by the H1 collaboration using next-to-next-to-leading order (NNLO) QCD predictions. The dependence of the NNLO predictions and of the resulting value of $\\alpha_s(M_Z)$ at the $Z$-boson mass $m_Z$ are studied as a function of the choice of the renormalisation and factorisation scales. Using inclusive jet and dijet data together, the strong coupling constant is determined to be $\\alpha_s(M_Z)=0.1157\\,(20)_{\\rm exp}\\,(29)_{\\rm th}$. Complementary, \\asmz\\ is determined together with parton distribution functions of the proton (PDFs) from jet and inclusive DIS data measured by the H1 experiment. The value $\\alpha_s(M_Z)=0.1142\\,(28)_{\\rm tot}$ obtained is consistent with the determination from jet data alone. The impact of the jet data on the PDFs is studied. The running of the strong coupling is tested at different values of the renormalis...
Generalized Coupled Dictionary Learning Approach With Applications to Cross-Modal Matching.
Mandal, Devraj; Biswas, Soma
2016-08-01
Coupled dictionary learning (CDL) has recently emerged as a powerful technique with wide variety of applications ranging from image synthesis to classification tasks. In this paper, we extend the existing CDL approaches in two aspects to make them more suitable for the task of cross-modal matching. Data coming from different modalities may or may not be paired. For example, for image-text retrieval problem, 100 images of a class are available as opposed to only 50 samples of text data for training. Current CDL approaches are not designed to handle such scenarios, where classes of data points in one modality correspond to classes of data points in the other modality. Given the data from the two modalities, first two dictionaries are learnt for the respective modalities, so that the data have a sparse representation with respect to their own dictionaries. Then, the sparse coefficients from the two modalities are transformed in such a manner that data from the same class are maximally correlated, while that from different classes have very less correlation. This way of modeling the coupling between the sparse representations of the two modalities makes this approach work seamlessly for paired as well as unpaired data. The discriminative coupling term also makes the approach better suited for classification tasks. Experiments on different publicly available cross-modal data sets, namely, CUHK photosketch face data set, HFB visible and near-infrared facial images data set, IXMAS multiview action recognition data set, wiki image and text data set and Multiple Features data set, show that this generalized CDL approach performs better than the state-of-the-art for both paired as well as unpaired data.
Arndt, Sandra
2016-04-01
the benthic-pelagic coupling that accounts for the complex process interplay from the euphotic ocean to the deep sediment. It explores the intensity of the benthic-pelagic coupling across different environments and from the seasonal to the geological timescale. Different modelling approaches of coupling sediment and water column dynamics in regional/global biogeochemical models and (paleo)climate models are critically evaluated and their most important limitations, as well as the implications for our ability to predict the response of the global carbon cycle to past or future perturbations is discussed. Finally, the presentation identifies major roadblocks to the development of new model approaches and highlights how new techniques, new observational and laboratory data, as well as a close interdisciplinary collaboration can overcome these roadblocks.
Nielsen, Arthur C
2017-09-01
Couple therapy is a complex undertaking that proceeds best by integrating various schools of thought. Grounded in an in-depth review of the clinical and research literature, and drawing on the author's 40-plus years of experience, this paper presents a comprehensive, flexible, and user-friendly roadmap for conducting couple therapy. It begins by describing "Couple Therapy 1.0," the basic conjoint couple therapy format in which partners talk to each other with the help of the therapist. After noting the limitations of this model, the paper introduces upgrades derived from systemic, psychodynamic, and behavioral/educational approaches, and shows how to combine and sequence them. The most important upgrade is the early focus on the couple's negative interaction cycle, which causes them pain and impedes their ability to address it. Using a clinical case example, the paper shows how all three approaches can improve couple process as a prerequisite for better problem solving. Additional modules and sequencing choice points are also discussed, including discernment counseling and encouraging positive couple experiences. © 2017 Family Process Institute.
Alvarez, Manuel; Llorente, Javier
This analysis presents measurements of transverse energy-energy correlations (TEEC) and its associated asymmetry (ATEEC) in multi-jet events in bins of the scalar sum of the two leading jets transverse momenta. The data are unfolded to the particle level and compared to Monte Carlo generators like PYTHIA8, HERWIG++ and SHERPA. A comparison with NLOJET++ predictions is also performed. The value of the strong coupling constant is extracted and the running is tested up to scales beyond 1 TeV.
Basic properties of electrical field coupling between neurons: an analytical approach.
Costalat, Robert; Chauvet, Gilbert
2008-06-01
The basic properties of the electrical field coupling between two parallel neurons, with linear electrical properties of the membranes, are investigated using a mathematical model-based on Laplace transform and matrix algebra, assuming that the system is unidimensional. This approach is extended to a ramified dendritic tree, and to a set of parallel neurons a subset of which is synaptically activated. We show that the electrical field effect is governed by certain geometrical and electrophysiological parameters, the most important being a coupling coefficient k, which depends on the extra- and intracellular resistivity, as well as the extracellular volume fraction. These results support the hypothesis that electrical field effects play an important role in the regions of the brain where neurons are densely packed, even in the absence of, or before, cell firing.
Variational approach to low-frequency kinetic-MHD in the current coupling scheme
Burby, J W
2016-01-01
Hybrid kinetic-MHD models describe the interaction of an MHD bulk fluid with an ensemble of hot particles, which is described by a kinetic equation. When the Vlasov description is adopted for the energetic particles, different Vlasov-MHD models have been shown to lack an exact energy balance, which was recently recovered by the introduction of non-inertial force terms in the kinetic equation. These force terms arise from fundamental approaches based on Hamiltonian and variational methods. In this work we apply Hamilton's variational principle to formulate new current-coupling kinetic-MHD models in the low-frequency approximation (i.e. large Larmor frequency limit). More particularly, we formulate current-coupling hybrid schemes, in which energetic particle dynamics are expressed in either guiding-center or gyrocenter coordinates.
Variational approach to low-frequency kinetic-MHD in the current-coupling scheme
Tronci, Cesare; Burby, Joshua
2016-10-01
Hybrid kinetic-MHD models describe the interaction of an MHD bulk fluid with an ensemble of hot particles, which is described by a kinetic equation. When the Vlasov description is adopted for the energetic particles, different Vlasov-MHD models have been shown to lack an exact energy balance, unless non-inertial force terms are inserted in the kinetic equation. These force terms arise from fundamental approaches based on Hamiltonian and variational methods. In this work we apply Hamilton's variational principle to formulate new current-coupling kinetic-MHD models in the low-frequency approximation (i.e. large Larmor frequency limit). More particularly, we formulate current-coupling hybrid schemes, in which energetic particle dynamics are expressed in either guiding-center or gyrocenter coordinates. Financial support by the Leverhulme Trust Research Project Grant No. 2014-112 is greatly acknowledged.
Hawes, Matthew; Mihaylova, Lyudmila; Septier, Francois; Godsill, Simon
2017-03-01
The problem of estimating the dynamic direction of arrival of far field signals impinging on a uniform linear array, with mutual coupling effects, is addressed. This work proposes two novel approaches able to provide accurate solutions, including at the endfire regions of the array. Firstly, a Bayesian compressive sensing Kalman filter is developed, which accounts for the predicted estimated signals rather than using the traditional sparse prior. The posterior probability density function of the received source signals and the expression for the related marginal likelihood function are derived theoretically. Next, a Gibbs sampling based approach with indicator variables in the sparsity prior is developed. This allows sparsity to be explicitly enforced in different ways, including when an angle is too far from the previous estimate. The proposed approaches are validated and evaluated over different test scenarios and compared to the traditional relevance vector machine based method. An improved accuracy in terms of average root mean square error values is achieved (up to 73.39% for the modified relevance vector machine based approach and 86.36% for the Gibbs sampling based approach). The proposed approaches prove to be particularly useful for direction of arrival estimation when the angle of arrival moves into the endfire region of the array.
Fleischhauer, Robert; Božić, Marko; Kaliske, Michael
2016-11-01
The paper introduces a novel approach to computational homogenization by bridging the scales from microscale to macroscale. Whenever the microstructure is in an equilibrium state, the macrostructure needs to be in equilibrium, too. The novel approach is based on the concept of representative volume elements, stating that an assemblage of representative elements should be able to resemble the macrostructure. The resulting key assumption is the continuity of the appropriate kinematic fields across both scales. This assumption motivates the following idea. In contrast to existing approaches, where mostly constitutive quantities are homogenized, the balance equations, that drive the considered field quantities, are homogenized. The approach is applied to the fully coupled partial differential equations of thermomechanics solved by the finite element (FE) method. A novel consistent finite homogenization element is given with respect to discretized residual formulations and linearization terms. The presented FE has no restrictions regarding the thermomechanical constitutive laws that are characterizing the microstructure. A first verification of the presented approach is carried out against semi-analytical and reference solutions within the range of one-dimensional small strain thermoelasticity. Further verification is obtained by a comparison to the classical FE^2 method and its different types of boundary conditions within a finite deformation setting of purely mechanical problems. Furthermore, the efficiency of the novel approach is investigated and compared. Finally, structural examples are shown in order to demonstrate the applicability of the presented homogenization framework in case of finite thermo-inelasticity at different length scales.
A Bayesian Approach for Apparent Inter-plate Coupling in the Central Andes Subduction Zone
Ortega Culaciati, F. H.; Simons, M.; Genrich, J. F.; Galetzka, J.; Comte, D.; Glass, B.; Leiva, C.; Gonzalez, G.; Norabuena, E. O.
2010-12-01
We aim to characterize the extent of apparent plate coupling on the subduction zone megathrust with the eventual goal of understanding spatial variations of fault zone rheology, inferring relationships between apparent coupling and the rupture zone of big earthquakes, as well as the implications for earthquake and tsunami hazard. Unlike previous studies, we approach the problem from a Bayesian perspective, allowing us to completely characterize the model parameter space by searching a posteriori estimates of the range of allowable models instead of seeking a single optimum model. Two important features of the Bayesian approach are the possibility to easily implement any kind of physically plausible a priori information and to perform the inversion without regularization, other than that imposed by the way in which we parameterize the forward model. Adopting a simple kinematic back-slip model and a 3D geometry of the inter-plate contact zone, we can estimate the probability of apparent coupling (Pc) along the plate interface that is consistent with a priori information (e.g., approximate rake of back-slip) and available geodetic measurements. More generally, the Bayesian approach adopted here is applicable to any region and eventually would allow one to evaluate the spatial relationship between various inferred distributions of fault behavior (e.g., seismic rupture, postseismic creep, and apparent interseismic coupling) in a quantifiable manner. We apply this methodology to evaluate the state of apparent inter-seismic coupling in the Chilean-Peruvian subduction margin (12 S - 25 S). As observational constraints, we use previously published horizontal velocities from campaign GPS [Kendrick et al., 2001, 2006] as well as 3 component velocities from a recently established continuous GPS network in the region (CAnTO). We compare results from both joint and independent use of these data sets. We obtain patch like features for Pc with higher values located above 60 km
Glass Solder Approach for Robust, Low-Loss, Fiber-to-Waveguide Coupling
McNeil, Shirley; Battle, Philip; Hawthorne, Todd; Lower, John; Wiley, Robert; Clark, Brett
2012-01-01
The key advantages of this approach include the fact that the index of interface glass (such as Pb glass n = 1.66) greatly reduces Fresnel losses at the fiber-to-waveguide interface, resulting in lower optical losses. A contiguous structure cannot be misaligned and readily lends itself for use on aircraft or space operation. The epoxy-free, fiber-to-waveguide interface provides an optically pure, sealed interface for low-loss, highpower coupling. Proof of concept of this approach has included successful attachment of the low-melting-temperature glass to the x-y plane of the crystal, successful attachment of the low-meltingtemperature glass to the end face of a standard SMF (single-mode fiber), and successful attachment of a wetted lowmelting- temperature glass SMF to the end face of a KTP crystal. There are many photonic components on the market whose performance and robustness could benefit from this coupling approach once fully developed. It can be used in a variety of fibercoupled waveguide-based components, such as frequency conversion modules, and amplitude and phase modulators. A robust, epoxy-free, contiguous optical interface lends itself to components that require low-loss, high-optical-power handling capability, and good performance in adverse environments such as flight or space operation.
Energy Technology Data Exchange (ETDEWEB)
Martin-Pastor, Manuel; Bush, C. Allen [University of Maryland-Baltimore County, Department of Chemistry and Biochemistry (United States)
2001-02-15
The heptasaccharide isolated from the cell wall polysaccharide of Streptococcus mitis J22 serves as an important model for the dynamics and conformation of complex polysaccharides, illustrating the nature of flexibility with rigid epitopes joined by flexible hinges. One-bond C-H residual dipolar couplings ({sup 1}D{sub CH}) and long-range H-H residual dipolar couplings ({sup n}D{sub HH}) were measured for the heptasaccharide in a cetylpyridinium chloride/hexanol/brine lamellar liquid crystal medium. A method is proposed to determine the {sup n}D{sub HH} in natural abundance based on a {sup 13}C resolved {sup 1}H TOCSY pulse sequence previously published to determine the homonuclear scalar couplings. Different methods for interpretation of the {sup 1}D{sub CH} and the {sup n}D{sub HH} residual dipolar coupling data obtained were compared and combined with the NOE and long-range H,C and C,C scalar couplings available for this heptasaccharide. A flexible model of the heptasaccharide was determined in which two structurally well-defined regions involving four and two sugar residues, respectively are joined by a flexible hinge which involves two 1{sup {yields}}6 glycosidic linkages.
Martin-Pastor, M; Bush, C A
2001-02-01
The heptasaccharide isolated from the cell wall polysaccharide of Streptococcus mitis J22 serves as an important model for the dynamics and conformation of complex polysaccharides, illustrating the nature of flexibility with rigid epitopes joined by flexible hinges. One-bond C-H residual dipolar couplings (1D(CH)) and long-range H-H residual dipolar couplings (nD(HH)) were measured for the heptasaccharide in a cetylpyridinium chloride/hexanol/brine lamellar liquid crystal medium. A method is proposed to determine the nD(HH) in natural abundance based on a 13C resolved 1H TOCSY pulse sequence previously published to determine the homonuclear scalar couplings. Different methods for interpretation of the 1D(CH) and the nD(HH) residual dipolar coupling data obtained were compared and combined with the NOE and long-range H,C and C,C scalar couplings available for this heptasaccharide. A flexible model of the heptasaccharide was determined in which two structurally well-defined regions involving four and two sugar residues, respectively are joined by a flexible hinge which involves two 1-->6 glycosidic linkages.
Meyer, A.; Ferrero, M.; Valenzano, L.; Zicovich-Wilson, C. M.; Orlando, R.; Dovesi, R.
2012-12-01
The dielectric constant ɛ of pyrope (Mg3Al2(SiO4)3), grossular (Ca3Al2(SiO4)3), andradite (Ca3Fe2(SiO4)3), almandine (Fe3Al2(SiO4)3), spessartine (Mn3Al2(SiO4)3), and uvarovite (Ca3Cr2(SiO4)3) garnets has been calculated by using for the first time the CPHF/KS computational scheme recently implemented in the CRYSTAL code. Garnets are large unit cell (80 atoms in the primitive cell) highly symmetric (Ia3¯d space group) compounds of relevant importance in geology and mineralogy. An all electron Gaussian type Basis Set has been adopted for all atoms. For the four compound containing transition metal atoms the unrestricted formulation of the HF or KS equations has been used. The Basis Set effect has been explored, as well as the influence of the adopted functional, that ranges from LDA to HF through GGA (PBE) and hybrids PBE0 and B3LYP.
Analysis of structural response under blast loads using the coupled SPH-FEM approach
Institute of Scientific and Technical Information of China (English)
Jun-xiang XU; Xi-la LIU
2008-01-01
A numerical model using the coupled smoothed particle hydrodynamics-finite element method(SPH-FEM)approach is presented for analysis of structures under blast loads.The analyses on two numerical cases,one for free field explosive and the other for structural response under blast loads,are performed to model the whole processes from the propagation of the pressure wave to the response of structures.Based on the simulation,it is concluded that this model can be used for reasonably accurte explosive analysis of structures.The resulting information would be valuable for protecting structures under blast loads.
Photon control by multi-periodic binary grating waveguides: A coupled-mode theory approach
DEFF Research Database (Denmark)
Adam, Jost; Lüder, Hannes; Gerken, Martina
only lead to quantitative results outside the device’s band gaps, since only radiative propagation loss is calculated.n order to provide more physical and quantitative insight to grating-induced waveguide losses, we implemented a coupled-mode theory (CMT) approach for the semi-analytical treatment......In order to control the photon emission from thin-film devices, high-index layer structuring is frequently used to increase guided light outcoupling efficiency. Multi-periodic nanostructures, yielded by a logical disjunction of multiple binary gratings, have recently been proposed to achieve simul...
Simulation of Blast and Fragment Loading Usinga Coupled Multi-Solver Approach
Institute of Scientific and Technical Information of China (English)
QUAN Xiangyang; GERBER Bence; COWLER Malcolm; BIRNBAUM Naury
2006-01-01
Simulating blast and fragment loading simultaneously in a single computation requires the combined use of multiple states of the art solvers.A pipe bomb is an example of simple improvised explosive device (IED) that consists of a piece of pipe filled with explosive material and capped at both ends.To simulate the explosion of a pipe bomb and the damage it causes,a coupled multisolver approach based upon finite element and finite volume methods is applied.The numerical calculation presented demonstrates the ability of ANSYS AUTODYN(R) to correctly simulate the threats of IEDs and provides insight into how the most significant physical phenomena affect the results.
Dynamical System Approach to a Coupled Dispersionless System: Localized and Periodic Traveling Waves
Institute of Scientific and Technical Information of China (English)
Gambo Betchewe; Kuetche Kamgang Victor; Bouetou Bouetou Thomas; Timoleon Crepin Kofane
2009-01-01
We investigate the dynamical behavior of a coupled dispersionlees system describing a current-conducting string with infinite length within a magnetic field.Thus,following a dynamical system approach,we unwrap typical miscellaneous traveling waves including localized and periodic ones.Studying the relative stabilities of such structures through their energy densities,we find that under some boundary conditions,localized waves moving in positive directions are more stable than periodic waves which in contrast stand for the most stable traveling waves in another boundary condition situation.
Initial-Value Problem of a Coupled Dispersionless System: Dynamical System Approach
Institute of Scientific and Technical Information of China (English)
Kuetche Kamgang Victor; Gambo Betchewe; Bouetou Bouetou Thomas; Timoleon Crepin Kofane
2009-01-01
We investigate the dynamical behaviour of a coupled dispersionlees system (CDS) by solving its initial-value problem following a dynamical system approach.As a result,we unearth a typical miscellaneous travelling waves including the localized and periodic ones.We also investigate the energy density of such waves and find that under some boundary conditions,the localized waves moving towards positive direction are more stable than the periodic waves which on contrary stand for the most stable travelling waves in another situation of boundary conditions.
Khachatryan, Vardan; Tumasyan, Armen; Adam, Wolfgang; Bergauer, Thomas; Dragicevic, Marko; Erö, Janos; Fabjan, Christian; Friedl, Markus; Fruehwirth, Rudolf; Ghete, Vasile Mihai; Hartl, Christian; Hörmann, Natascha; Hrubec, Josef; Jeitler, Manfred; Kiesenhofer, Wolfgang; Knünz, Valentin; Krammer, Manfred; Krätschmer, Ilse; Liko, Dietrich; Mikulec, Ivan; Rabady, Dinyar; Rahbaran, Babak; Rohringer, Herbert; Schöfbeck, Robert; Strauss, Josef; Taurok, Anton; Treberer-Treberspurg, Wolfgang; Waltenberger, Wolfgang; Wulz, Claudia-Elisabeth; Mossolov, Vladimir; Shumeiko, Nikolai; Suarez Gonzalez, Juan; Alderweireldt, Sara; Bansal, Monika; Bansal, Sunil; Cornelis, Tom; De Wolf, Eddi A; Janssen, Xavier; Knutsson, Albert; Luyckx, Sten; Ochesanu, Silvia; Rougny, Romain; Van De Klundert, Merijn; Van Haevermaet, Hans; Van Mechelen, Pierre; Van Remortel, Nick; Van Spilbeeck, Alex; Blekman, Freya; Blyweert, Stijn; D'Hondt, Jorgen; Daci, Nadir; Heracleous, Natalie; Keaveney, James; Lowette, Steven; Maes, Michael; Olbrechts, Annik; Python, Quentin; Strom, Derek; Tavernier, Stefaan; Van Doninck, Walter; Van Mulders, Petra; Van Onsem, Gerrit Patrick; Villella, Ilaria; Caillol, Cécile; Clerbaux, Barbara; De Lentdecker, Gilles; Dobur, Didar; Favart, Laurent; Gay, Arnaud; Grebenyuk, Anastasia; Léonard, Alexandre; Mohammadi, Abdollah; Perniè, Luca; Reis, Thomas; Seva, Tomislav; Thomas, Laurent; Vander Velde, Catherine; Vanlaer, Pascal; Wang, Jian; Zenoni, Florian; Adler, Volker; Beernaert, Kelly; Benucci, Leonardo; Cimmino, Anna; Costantini, Silvia; Crucy, Shannon; Dildick, Sven; Fagot, Alexis; Garcia, Guillaume; Mccartin, Joseph; Ocampo Rios, Alberto Andres; Ryckbosch, Dirk; Salva Diblen, Sinem; Sigamani, Michael; Strobbe, Nadja; Thyssen, Filip; Tytgat, Michael; Yazgan, Efe; Zaganidis, Nicolas; Basegmez, Suzan; Beluffi, Camille; Bruno, Giacomo; Castello, Roberto; Caudron, Adrien; Ceard, Ludivine; Da Silveira, Gustavo Gil; Delaere, Christophe; Du Pree, Tristan; Favart, Denis; Forthomme, Laurent; Giammanco, Andrea; Hollar, Jonathan; Jafari, Abideh; Jez, Pavel; Komm, Matthias; Lemaitre, Vincent; Nuttens, Claude; Pagano, Davide; Perrini, Lucia; Pin, Arnaud; Piotrzkowski, Krzysztof; Popov, Andrey; Quertenmont, Loic; Selvaggi, Michele; Vidal Marono, Miguel; Vizan Garcia, Jesus Manuel; Beliy, Nikita; Caebergs, Thierry; Daubie, Evelyne; Hammad, Gregory Habib; Aldá Júnior, Walter Luiz; Alves, Gilvan; Brito, Lucas; Correa Martins Junior, Marcos; Dos Reis Martins, Thiago; Mora Herrera, Clemencia; Pol, Maria Elena; Carvalho, Wagner; Chinellato, Jose; Custódio, Analu; Da Costa, Eliza Melo; De Jesus Damiao, Dilson; De Oliveira Martins, Carley; Fonseca De Souza, Sandro; Malbouisson, Helena; Matos Figueiredo, Diego; Mundim, Luiz; Nogima, Helio; Prado Da Silva, Wanda Lucia; Santaolalla, Javier; Santoro, Alberto; Sznajder, Andre; Tonelli Manganote, Edmilson José; Vilela Pereira, Antonio; Bernardes, Cesar Augusto; Dogra, Sunil; Tomei, Thiago; De Moraes Gregores, Eduardo; Mercadante, Pedro G; Novaes, Sergio F; Padula, Sandra; Aleksandrov, Aleksandar; Genchev, Vladimir; Iaydjiev, Plamen; Marinov, Andrey; Piperov, Stefan; Rodozov, Mircho; Stoykova, Stefka; Sultanov, Georgi; Tcholakov, Vanio; Vutova, Mariana; Dimitrov, Anton; Glushkov, Ivan; Hadjiiska, Roumyana; Kozhuharov, Venelin; Litov, Leander; Pavlov, Borislav; Petkov, Peicho; Bian, Jian-Guo; Chen, Guo-Ming; Chen, He-Sheng; Chen, Mingshui; Du, Ran; Jiang, Chun-Hua; Plestina, Roko; Romeo, Francesco; Tao, Junquan; Wang, Zheng; Asawatangtrakuldee, Chayanit; Ban, Yong; Li, Qiang; Liu, Shuai; Mao, Yajun; Qian, Si-Jin; Wang, Dayong; Zou, Wei; Avila, Carlos; Chaparro Sierra, Luisa Fernanda; Florez, Carlos; Gomez, Juan Pablo; Gomez Moreno, Bernardo; Sanabria, Juan Carlos; Godinovic, Nikola; Lelas, Damir; Polic, Dunja; Puljak, Ivica; Antunovic, Zeljko; Kovac, Marko; Brigljevic, Vuko; Kadija, Kreso; Luetic, Jelena; Mekterovic, Darko; Sudic, Lucija; Attikis, Alexandros; Mavromanolakis, Georgios; Mousa, Jehad; Nicolaou, Charalambos; Ptochos, Fotios; Razis, Panos A; Bodlak, Martin; Finger, Miroslav; Finger Jr, Michael; Assran, Yasser; Ellithi Kamel, Ali; Mahmoud, Mohammed; Radi, Amr; Kadastik, Mario; Murumaa, Marion; Raidal, Martti; Tiko, Andres; Eerola, Paula; Fedi, Giacomo; Voutilainen, Mikko; Härkönen, Jaakko; Karimäki, Veikko; Kinnunen, Ritva; Kortelainen, Matti J; Lampén, Tapio; Lassila-Perini, Kati; Lehti, Sami; Lindén, Tomas; Luukka, Panja-Riina; Mäenpää, Teppo; Peltola, Timo; Tuominen, Eija; Tuominiemi, Jorma; Tuovinen, Esa; Wendland, Lauri; Talvitie, Joonas; Tuuva, Tuure; Besancon, Marc; Couderc, Fabrice; Dejardin, Marc; Denegri, Daniel; Fabbro, Bernard; Faure, Jean-Louis; Favaro, Carlotta; Ferri, Federico; Ganjour, Serguei; Givernaud, Alain; Gras, Philippe; Hamel de Monchenault, Gautier; Jarry, Patrick; Locci, Elizabeth; Malcles, Julie; Rander, John; Rosowsky, André; Titov, Maksym; Baffioni, Stephanie; Beaudette, Florian; Busson, Philippe; Charlot, Claude; Dahms, Torsten; Dalchenko, Mykhailo; Dobrzynski, Ludwik; Filipovic, Nicolas; Florent, Alice; Granier de Cassagnac, Raphael; Mastrolorenzo, Luca; Miné, Philippe; Mironov, Camelia; Naranjo, Ivo Nicolas; Nguyen, Matthew; Ochando, Christophe; Paganini, Pascal; Regnard, Simon; Salerno, Roberto; Sauvan, Jean-Baptiste; Sirois, Yves; Veelken, Christian; Yilmaz, Yetkin; Zabi, Alexandre; Agram, Jean-Laurent; Andrea, Jeremy; Aubin, Alexandre; Bloch, Daniel; Brom, Jean-Marie; Chabert, Eric Christian; Collard, Caroline; Conte, Eric; Fontaine, Jean-Charles; Gelé, Denis; Goerlach, Ulrich; Goetzmann, Christophe; Le Bihan, Anne-Catherine; Van Hove, Pierre; Gadrat, Sébastien; Beauceron, Stephanie; Beaupere, Nicolas; Boudoul, Gaelle; Bouvier, Elvire; Brochet, Sébastien; Carrillo Montoya, Camilo Andres; Chasserat, Julien; Chierici, Roberto; Contardo, Didier; Depasse, Pierre; El Mamouni, Houmani; Fan, Jiawei; Fay, Jean; Gascon, Susan; Gouzevitch, Maxime; Ille, Bernard; Kurca, Tibor; Lethuillier, Morgan; Mirabito, Laurent; Perries, Stephane; Ruiz Alvarez, José David; Sabes, David; Sgandurra, Louis; Sordini, Viola; Vander Donckt, Muriel; Verdier, Patrice; Viret, Sébastien; Xiao, Hong; Bagaturia, Iuri; Autermann, Christian; Beranek, Sarah; Bontenackels, Michael; Edelhoff, Matthias; Feld, Lutz; Hindrichs, Otto; Klein, Katja; Ostapchuk, Andrey; Perieanu, Adrian; Raupach, Frank; Sammet, Jan; Schael, Stefan; Weber, Hendrik; Wittmer, Bruno; Zhukov, Valery; Ata, Metin; Brodski, Michael; Dietz-Laursonn, Erik; Duchardt, Deborah; Erdmann, Martin; Fischer, Robert; Güth, Andreas; Hebbeker, Thomas; Heidemann, Carsten; Hoepfner, Kerstin; Klingebiel, Dennis; Knutzen, Simon; Kreuzer, Peter; Merschmeyer, Markus; Meyer, Arnd; Millet, Philipp; Olschewski, Mark; Padeken, Klaas; Papacz, Paul; Reithler, Hans; Schmitz, Stefan Antonius; Sonnenschein, Lars; Teyssier, Daniel; Thüer, Sebastian; Weber, Martin; Cherepanov, Vladimir; Erdogan, Yusuf; Flügge, Günter; Geenen, Heiko; Geisler, Matthias; Haj Ahmad, Wael; Heister, Arno; Hoehle, Felix; Kargoll, Bastian; Kress, Thomas; Kuessel, Yvonne; Künsken, Andreas; Lingemann, Joschka; Nowack, Andreas; Nugent, Ian Michael; Perchalla, Lars; Pooth, Oliver; Stahl, Achim; Asin, Ivan; Bartosik, Nazar; Behr, Joerg; Behrenhoff, Wolf; Behrens, Ulf; Bell, Alan James; Bergholz, Matthias; Bethani, Agni; Borras, Kerstin; Burgmeier, Armin; Cakir, Altan; Calligaris, Luigi; Campbell, Alan; Choudhury, Somnath; Costanza, Francesco; Diez Pardos, Carmen; Dooling, Samantha; Dorland, Tyler; Eckerlin, Guenter; Eckstein, Doris; Eichhorn, Thomas; Flucke, Gero; Garay Garcia, Jasone; Geiser, Achim; Gunnellini, Paolo; Hauk, Johannes; Hempel, Maria; Horton, Dean; Jung, Hannes; Kalogeropoulos, Alexis; Kasemann, Matthias; Katsas, Panagiotis; Kieseler, Jan; Kleinwort, Claus; Krücker, Dirk; Lange, Wolfgang; Leonard, Jessica; Lipka, Katerina; Lobanov, Artur; Lohmann, Wolfgang; Lutz, Benjamin; Mankel, Rainer; Marfin, Ihar; Melzer-Pellmann, Isabell-Alissandra; Meyer, Andreas Bernhard; Mittag, Gregor; Mnich, Joachim; Mussgiller, Andreas; Naumann-Emme, Sebastian; Nayak, Aruna; Novgorodova, Olga; Ntomari, Eleni; Perrey, Hanno; Pitzl, Daniel; Placakyte, Ringaile; Raspereza, Alexei; Ribeiro Cipriano, Pedro M; Roland, Benoit; Ron, Elias; Sahin, Mehmet Özgür; Salfeld-Nebgen, Jakob; Saxena, Pooja; Schmidt, Ringo; Schoerner-Sadenius, Thomas; Schröder, Matthias; Seitz, Claudia; Spannagel, Simon; Vargas Trevino, Andrea Del Rocio; Walsh, Roberval; Wissing, Christoph; Aldaya Martin, Maria; Blobel, Volker; Centis Vignali, Matteo; Draeger, Arne-Rasmus; Erfle, Joachim; Garutti, Erika; Goebel, Kristin; Görner, Martin; Haller, Johannes; Hoffmann, Malte; Höing, Rebekka Sophie; Kirschenmann, Henning; Klanner, Robert; Kogler, Roman; Lange, Jörn; Lapsien, Tobias; Lenz, Teresa; Marchesini, Ivan; Ott, Jochen; Peiffer, Thomas; Pietsch, Niklas; Poehlsen, Jennifer; Pöhlsen, Thomas; Rathjens, Denis; Sander, Christian; Schettler, Hannes; Schleper, Peter; Schlieckau, Eike; Schmidt, Alexander; Seidel, Markus; Sola, Valentina; Stadie, Hartmut; Steinbrück, Georg; Troendle, Daniel; Usai, Emanuele; Vanelderen, Lukas; Vanhoefer, Annika; Barth, Christian; Baus, Colin; Berger, Joram; Böser, Christian; Butz, Erik; Chwalek, Thorsten; De Boer, Wim; Descroix, Alexis; Dierlamm, Alexander; Feindt, Michael; Frensch, Felix; Giffels, Manuel; Hartmann, Frank; Hauth, Thomas; Husemann, Ulrich; Katkov, Igor; Kornmayer, Andreas; Kuznetsova, Ekaterina; Lobelle Pardo, Patricia; Mozer, Matthias Ulrich; Müller, Thomas; Nürnberg, Andreas; Quast, Gunter; Rabbertz, Klaus; Ratnikov, Fedor; Röcker, Steffen; Sieber, Georg; Simonis, Hans-Jürgen; Stober, Fred-Markus Helmut; Ulrich, Ralf; Wagner-Kuhr, Jeannine; Wayand, Stefan; Weiler, Thomas; Wolf, Roger; Anagnostou, Georgios; Daskalakis, Georgios; Geralis, Theodoros; Giakoumopoulou, Viktoria Athina; Kyriakis, Aristotelis; Loukas, Demetrios; Markou, Athanasios; Markou, Christos; Psallidas, Andreas; Topsis-Giotis, Iasonas; Agapitos, Antonis; Kesisoglou, Stilianos; Panagiotou, Apostolos; Saoulidou, Niki; Stiliaris, Efstathios; Aslanoglou, Xenofon; Evangelou, Ioannis; Flouris, Giannis; Foudas, Costas; Kokkas, Panagiotis; Manthos, Nikolaos; Papadopoulos, Ioannis; Paradas, Evangelos; Bencze, Gyorgy; Hajdu, Csaba; Hidas, Pàl; Horvath, Dezso; Sikler, Ferenc; Veszpremi, Viktor; Vesztergombi, Gyorgy; Zsigmond, Anna Julia; Beni, Noemi; Czellar, Sandor; Karancsi, János; Molnar, Jozsef; Palinkas, Jozsef; Szillasi, Zoltan; Raics, Peter; Trocsanyi, Zoltan Laszlo; Ujvari, Balazs; Swain, Sanjay Kumar; Beri, Suman Bala; Bhatnagar, Vipin; Gupta, Ruchi; Bhawandeep, Bhawandeep; Kalsi, Amandeep Kaur; Kaur, Manjit; Kumar, Ramandeep; Mittal, Monika; Nishu, Nishu; Singh, Jasbir; Kumar, Ashok; Kumar, Arun; Ahuja, Sudha; Bhardwaj, Ashutosh; Choudhary, Brajesh C; Kumar, Ajay; Malhotra, Shivali; Naimuddin, Md; Ranjan, Kirti; Sharma, Varun; Banerjee, Sunanda; Bhattacharya, Satyaki; Chatterjee, Kalyanmoy; Dutta, Suchandra; Gomber, Bhawna; Jain, Sandhya; Jain, Shilpi; Khurana, Raman; Modak, Atanu; Mukherjee, Swagata; Roy, Debarati; Sarkar, Subir; Sharan, Manoj; Abdulsalam, Abdulla; Dutta, Dipanwita; Kailas, Swaminathan; Kumar, Vineet; Mohanty, Ajit Kumar; Pant, Lalit Mohan; Shukla, Prashant; Topkar, Anita; Aziz, Tariq; Banerjee, Sudeshna; Bhowmik, Sandeep; Chatterjee, Rajdeep Mohan; Dewanjee, Ram Krishna; Dugad, Shashikant; Ganguly, Sanmay; Ghosh, Saranya; Guchait, Monoranjan; Gurtu, Atul; Kole, Gouranga; Kumar, Sanjeev; Maity, Manas; Majumder, Gobinda; Mazumdar, Kajari; Mohanty, Gagan Bihari; Parida, Bibhuti; Sudhakar, Katta; Wickramage, Nadeesha; Bakhshiansohi, Hamed; Behnamian, Hadi; Etesami, Seyed Mohsen; Fahim, Ali; Goldouzian, Reza; Khakzad, Mohsen; Mohammadi Najafabadi, Mojtaba; Naseri, Mohsen; Paktinat Mehdiabadi, Saeid; Rezaei Hosseinabadi, Ferdos; Safarzadeh, Batool; Zeinali, Maryam; Felcini, Marta; Grunewald, Martin; Abbrescia, Marcello; Barbone, Lucia; Calabria, Cesare; Chhibra, Simranjit Singh; Colaleo, Anna; Creanza, Donato; De Filippis, Nicola; De Palma, Mauro; Fiore, Luigi; Iaselli, Giuseppe; Maggi, Giorgio; Maggi, Marcello; My, Salvatore; Nuzzo, Salvatore; Pompili, Alexis; Pugliese, Gabriella; Radogna, Raffaella; Selvaggi, Giovanna; Silvestris, Lucia; Venditti, Rosamaria; Zito, Giuseppe; Abbiendi, Giovanni; Benvenuti, Alberto; Bonacorsi, Daniele; Braibant-Giacomelli, Sylvie; Brigliadori, Luca; Campanini, Renato; Capiluppi, Paolo; Castro, Andrea; Cavallo, Francesca Romana; Codispoti, Giuseppe; Cuffiani, Marco; Dallavalle, Gaetano-Marco; Fabbri, Fabrizio; Fanfani, Alessandra; Fasanella, Daniele; Giacomelli, Paolo; Grandi, Claudio; Guiducci, Luigi; Marcellini, Stefano; Masetti, Gianni; Montanari, Alessandro; Navarria, Francesco; Perrotta, Andrea; Primavera, Federica; Rossi, Antonio; Rovelli, Tiziano; Siroli, Gian Piero; Tosi, Nicolò; Travaglini, Riccardo; Albergo, Sebastiano; Cappello, Gigi; Chiorboli, Massimiliano; Costa, Salvatore; Giordano, Ferdinando; Potenza, Renato; Tricomi, Alessia; Tuve, Cristina; Barbagli, Giuseppe; Ciulli, Vitaliano; Civinini, Carlo; D'Alessandro, Raffaello; Focardi, Ettore; Gallo, Elisabetta; Gonzi, Sandro; Gori, Valentina; Lenzi, Piergiulio; Meschini, Marco; Paoletti, Simone; Sguazzoni, Giacomo; Tropiano, Antonio; Benussi, Luigi; Bianco, Stefano; Fabbri, Franco; Piccolo, Davide; Ferretti, Roberta; Ferro, Fabrizio; Lo Vetere, Maurizio; Robutti, Enrico; Tosi, Silvano; Dinardo, Mauro Emanuele; Fiorendi, Sara; Gennai, Simone; Gerosa, Raffaele; Ghezzi, Alessio; Govoni, Pietro; Lucchini, Marco Toliman; Malvezzi, Sandra; Manzoni, Riccardo Andrea; Martelli, Arabella; Marzocchi, Badder; Menasce, Dario; Moroni, Luigi; Paganoni, Marco; Pedrini, Daniele; Ragazzi, Stefano; Redaelli, Nicola; Tabarelli de Fatis, Tommaso; Buontempo, Salvatore; Cavallo, Nicola; Di Guida, Salvatore; Fabozzi, Francesco; Iorio, Alberto Orso Maria; Lista, Luca; Meola, Sabino; Merola, Mario; Paolucci, Pierluigi; Azzi, Patrizia; Bacchetta, Nicola; Bisello, Dario; Branca, Antonio; Carlin, Roberto; Checchia, Paolo; Dall'Osso, Martino; Dorigo, Tommaso; Galanti, Mario; Gasparini, Fabrizio; Gasparini, Ugo; Giubilato, Piero; Gozzelino, Andrea; Kanishchev, Konstantin; Lacaprara, Stefano; Margoni, Martino; Meneguzzo, Anna Teresa; Pazzini, Jacopo; Pozzobon, Nicola; Ronchese, Paolo; Simonetto, Franco; Torassa, Ezio; Tosi, Mia; Vanini, Sara; Ventura, Sandro; Zotto, Pierluigi; Zucchetta, Alberto; Gabusi, Michele; Ratti, Sergio P; Re, Valerio; Riccardi, Cristina; Salvini, Paola; Vitulo, Paolo; Biasini, Maurizio; Bilei, Gian Mario; Ciangottini, Diego; Fanò, Livio; Lariccia, Paolo; Mantovani, Giancarlo; Menichelli, Mauro; Saha, Anirban; Santocchia, Attilio; Spiezia, Aniello; Androsov, Konstantin; Azzurri, Paolo; Bagliesi, Giuseppe; Bernardini, Jacopo; Boccali, Tommaso; Broccolo, Giuseppe; Castaldi, Rino; Ciocci, Maria Agnese; Dell'Orso, Roberto; Donato, Silvio; Fiori, Francesco; Foà, Lorenzo; Giassi, Alessandro; Grippo, Maria Teresa; Ligabue, Franco; Lomtadze, Teimuraz; Martini, Luca; Messineo, Alberto; Moon, Chang-Seong; Palla, Fabrizio; Rizzi, Andrea; Savoy-Navarro, Aurore; Serban, Alin Titus; Spagnolo, Paolo; Squillacioti, Paola; Tenchini, Roberto; Tonelli, Guido; Venturi, Andrea; Verdini, Piero Giorgio; Vernieri, Caterina; Barone, Luciano; Cavallari, Francesca; D'imperio, Giulia; Del Re, Daniele; Diemoz, Marcella; Grassi, Marco; Jorda, Clara; Longo, Egidio; Margaroli, Fabrizio; Meridiani, Paolo; Micheli, Francesco; Nourbakhsh, Shervin; Organtini, Giovanni; Paramatti, Riccardo; Rahatlou, Shahram; Rovelli, Chiara; Santanastasio, Francesco; Soffi, Livia; Traczyk, Piotr; Amapane, Nicola; Arcidiacono, Roberta; Argiro, Stefano; Arneodo, Michele; Bellan, Riccardo; Biino, Cristina; Cartiglia, Nicolo; Casasso, Stefano; Costa, Marco; Degano, Alessandro; Demaria, Natale; Finco, Linda; Mariotti, Chiara; Maselli, Silvia; Migliore, Ernesto; Monaco, Vincenzo; Musich, Marco; Obertino, Maria Margherita; Ortona, Giacomo; Pacher, Luca; Pastrone, Nadia; Pelliccioni, Mario; Pinna Angioni, Gian Luca; Potenza, Alberto; Romero, Alessandra; Ruspa, Marta; Sacchi, Roberto; Solano, Ada; Staiano, Amedeo; Tamponi, Umberto; Belforte, Stefano; Candelise, Vieri; Casarsa, Massimo; Cossutti, Fabio; Della Ricca, Giuseppe; Gobbo, Benigno; La Licata, Chiara; Marone, Matteo; Schizzi, Andrea; Umer, Tomo; Zanetti, Anna; Chang, Sunghyun; Kropivnitskaya, Anna; Nam, Soon-Kwon; Kim, Dong Hee; Kim, Gui Nyun; Kim, Min Suk; Kong, Dae Jung; Lee, Sangeun; Oh, Young Do; Park, Hyangkyu; Sakharov, Alexandre; Son, Dong-Chul; Kim, Tae Jeong; Kim, Jae Yool; Song, Sanghyeon; Choi, Suyong; Gyun, Dooyeon; Hong, Byung-Sik; Jo, Mihee; Kim, Hyunchul; Kim, Yongsun; Lee, Byounghoon; Lee, Kyong Sei; Park, Sung Keun; Roh, Youn; Choi, Minkyoo; Kim, Ji Hyun; Park, Inkyu; Ryu, Geonmo; Ryu, Min Sang; Choi, Young-Il; Choi, Young Kyu; Goh, Junghwan; Kim, Donghyun; Kwon, Eunhyang; Lee, Jongseok; Seo, Hyunkwan; Yu, Intae; Juodagalvis, Andrius; Komaragiri, Jyothsna Rani; Md Ali, Mohd Adli Bin; Castilla-Valdez, Heriberto; De La Cruz-Burelo, Eduard; Heredia-de La Cruz, Ivan; Hernandez-Almada, Alberto; Lopez-Fernandez, Ricardo; Sánchez Hernández, Alberto; Carrillo Moreno, Salvador; Vazquez Valencia, Fabiola; Pedraza, Isabel; Salazar Ibarguen, Humberto Antonio; Casimiro Linares, Edgar; Morelos Pineda, Antonio; Krofcheck, David; Butler, Philip H; Reucroft, Steve; Ahmad, Ashfaq; Ahmad, Muhammad; Hassan, Qamar; Hoorani, Hafeez R; Khalid, Shoaib; Khan, Wajid Ali; Khurshid, Taimoor; Shah, Mehar Ali; Shoaib, Muhammad; Bialkowska, Helena; Bluj, Michal; Boimska, Bożena; Frueboes, Tomasz; Górski, Maciej; Kazana, Malgorzata; Nawrocki, Krzysztof; Romanowska-Rybinska, Katarzyna; Szleper, Michal; Zalewski, Piotr; Brona, Grzegorz; Bunkowski, Karol; Cwiok, Mikolaj; Dominik, Wojciech; Doroba, Krzysztof; Kalinowski, Artur; Konecki, Marcin; Krolikowski, Jan; Misiura, Maciej; Olszewski, Michał; Wolszczak, Weronika; Bargassa, Pedrame; Beirão Da Cruz E Silva, Cristóvão; Faccioli, Pietro; Ferreira Parracho, Pedro Guilherme; Gallinaro, Michele; Lloret Iglesias, Lara; Nguyen, Federico; Rodrigues Antunes, Joao; Seixas, Joao; Varela, Joao; Vischia, Pietro; Afanasiev, Serguei; Bunin, Pavel; Gavrilenko, Mikhail; Golutvin, Igor; Gorbunov, Ilya; Kamenev, Alexey; Karjavin, Vladimir; Konoplyanikov, Viktor; Lanev, Alexander; Malakhov, Alexander; Matveev, Viktor; Moisenz, Petr; Palichik, Vladimir; Perelygin, Victor; Shmatov, Sergey; Skatchkov, Nikolai; Smirnov, Vitaly; Zarubin, Anatoli; Golovtsov, Victor; Ivanov, Yury; Kim, Victor; Levchenko, Petr; Murzin, Victor; Oreshkin, Vadim; Smirnov, Igor; Sulimov, Valentin; Uvarov, Lev; Vavilov, Sergey; Vorobyev, Alexey; Vorobyev, Andrey; Andreev, Yuri; Dermenev, Alexander; Gninenko, Sergei; Golubev, Nikolai; Kirsanov, Mikhail; Krasnikov, Nikolai; Pashenkov, Anatoli; Tlisov, Danila; Toropin, Alexander; Epshteyn, Vladimir; Gavrilov, Vladimir; Lychkovskaya, Natalia; Popov, Vladimir; Safronov, Grigory; Semenov, Sergey; Spiridonov, Alexander; Stolin, Viatcheslav; Vlasov, Evgueni; Zhokin, Alexander; Andreev, Vladimir; Azarkin, Maksim; Dremin, Igor; Kirakosyan, Martin; Leonidov, Andrey; Mesyats, Gennady; Rusakov, Sergey V; Vinogradov, Alexey; Belyaev, Andrey; Boos, Edouard; Dubinin, Mikhail; Dudko, Lev; Ershov, Alexander; Gribushin, Andrey; Klyukhin, Vyacheslav; Kodolova, Olga; Lokhtin, Igor; Obraztsov, Stepan; Petrushanko, Sergey; Savrin, Viktor; Snigirev, Alexander; Azhgirey, Igor; Bayshev, Igor; Bitioukov, Sergei; Kachanov, Vassili; Kalinin, Alexey; Konstantinov, Dmitri; Krychkine, Victor; Petrov, Vladimir; Ryutin, Roman; Sobol, Andrei; Tourtchanovitch, Leonid; Troshin, Sergey; Tyurin, Nikolay; Uzunian, Andrey; Volkov, Alexey; Adzic, Petar; Ekmedzic, Marko; Milosevic, Jovan; Rekovic, Vladimir; Alcaraz Maestre, Juan; Battilana, Carlo; Calvo, Enrique; Cerrada, Marcos; Chamizo Llatas, Maria; Colino, Nicanor; De La Cruz, Begona; Delgado Peris, Antonio; Domínguez Vázquez, Daniel; Escalante Del Valle, Alberto; Fernandez Bedoya, Cristina; Fernández Ramos, Juan Pablo; Flix, Jose; Fouz, Maria Cruz; Garcia-Abia, Pablo; Gonzalez Lopez, Oscar; Goy Lopez, Silvia; Hernandez, Jose M; Josa, Maria Isabel; Navarro De Martino, Eduardo; Pérez-Calero Yzquierdo, Antonio María; Puerta Pelayo, Jesus; Quintario Olmeda, Adrián; Redondo, Ignacio; Romero, Luciano; Soares, Mara Senghi; Albajar, Carmen; de Trocóniz, Jorge F; Missiroli, Marino; Moran, Dermot; Brun, Hugues; Cuevas, Javier; Fernandez Menendez, Javier; Folgueras, Santiago; Gonzalez Caballero, Isidro; Brochero Cifuentes, Javier Andres; Cabrillo, Iban Jose; Calderon, Alicia; Duarte Campderros, Jordi; Fernandez, Marcos; Gomez, Gervasio; Graziano, Alberto; Lopez Virto, Amparo; Marco, Jesus; Marco, Rafael; Martinez Rivero, Celso; Matorras, Francisco; Munoz Sanchez, Francisca Javiela; Piedra Gomez, Jonatan; Rodrigo, Teresa; Rodríguez-Marrero, Ana Yaiza; Ruiz-Jimeno, Alberto; Scodellaro, Luca; Vila, Ivan; Vilar Cortabitarte, Rocio; Abbaneo, Duccio; Auffray, Etiennette; Auzinger, Georg; Bachtis, Michail; Baillon, Paul; Ball, Austin; Barney, David; Benaglia, Andrea; Bendavid, Joshua; Benhabib, Lamia; Benitez, Jose F; Bernet, Colin; Bianchi, Giovanni; Bloch, Philippe; Bocci, Andrea; Bonato, Alessio; Bondu, Olivier; Botta, Cristina; Breuker, Horst; Camporesi, Tiziano; Cerminara, Gianluca; Colafranceschi, Stefano; D'Alfonso, Mariarosaria; D'Enterria, David; Dabrowski, Anne; David Tinoco Mendes, Andre; De Guio, Federico; De Roeck, Albert; De Visscher, Simon; Di Marco, Emanuele; Dobson, Marc; Dordevic, Milos; Dorney, Brian; Dupont-Sagorin, Niels; Elliott-Peisert, Anna; Eugster, Jürg; Franzoni, Giovanni; Funk, Wolfgang; Gigi, Dominique; Gill, Karl; Giordano, Domenico; Girone, Maria; Glege, Frank; Guida, Roberto; Gundacker, Stefan; Guthoff, Moritz; Hammer, Josef; Hansen, Magnus; Harris, Philip; Hegeman, Jeroen; Innocente, Vincenzo; Janot, Patrick; Kousouris, Konstantinos; Krajczar, Krisztian; Lecoq, Paul; Lourenco, Carlos; Magini, Nicolo; Malgeri, Luca; Mannelli, Marcello; Marrouche, Jad; Masetti, Lorenzo; Meijers, Frans; Mersi, Stefano; Meschi, Emilio; Moortgat, Filip; Morovic, Srecko; Mulders, Martijn; Musella, Pasquale; Orsini, Luciano; Pape, Luc; Perez, Emmanuelle; Perrozzi, Luca; Petrilli, Achille; Petrucciani, Giovanni; Pfeiffer, Andreas; Pierini, Maurizio; Pimiä, Martti; Piparo, Danilo; Plagge, Michael; Racz, Attila; Rolandi, Gigi; Rovere, Marco; Sakulin, Hannes; Schäfer, Christoph; Schwick, Christoph; Sharma, Archana; Siegrist, Patrice; Silva, Pedro; Simon, Michal; Sphicas, Paraskevas; Spiga, Daniele; Steggemann, Jan; Stieger, Benjamin; Stoye, Markus; Takahashi, Yuta; Treille, Daniel; Tsirou, Andromachi; Veres, Gabor Istvan; Wardle, Nicholas; Wöhri, Hermine Katharina; Wollny, Heiner; Zeuner, Wolfram Dietrich; Bertl, Willi; Deiters, Konrad; Erdmann, Wolfram; Horisberger, Roland; Ingram, Quentin; Kaestli, Hans-Christian; Kotlinski, Danek; Langenegger, Urs; Renker, Dieter; Rohe, Tilman; Bachmair, Felix; Bäni, Lukas; Bianchini, Lorenzo; Buchmann, Marco-Andrea; Casal, Bruno; Chanon, Nicolas; Dissertori, Günther; Dittmar, Michael; Donegà, Mauro; Dünser, Marc; Eller, Philipp; Grab, Christoph; Hits, Dmitry; Hoss, Jan; Lustermann, Werner; Mangano, Boris; Marini, Andrea Carlo; Martinez Ruiz del Arbol, Pablo; Masciovecchio, Mario; Meister, Daniel; Mohr, Niklas; 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Olsen, James; Piroué, Pierre; Quan, Xiaohang; Saka, Halil; Stickland, David; Tully, Christopher; Werner, Jeremy Scott; Zuranski, Andrzej; Brownson, Eric; Mendez, Hector; Ramirez Vargas, Juan Eduardo; Barnes, Virgil E; Benedetti, Daniele; Bortoletto, Daniela; De Mattia, Marco; Gutay, Laszlo; Hu, Zhen; Jha, Manoj; Jones, Matthew; Jung, Kurt; Kress, Matthew; Leonardo, Nuno; Lopes Pegna, David; Maroussov, Vassili; Miller, David Harry; Neumeister, Norbert; Radburn-Smith, Benjamin Charles; Shi, Xin; Shipsey, Ian; Silvers, David; Svyatkovskiy, Alexey; Wang, Fuqiang; Xie, Wei; Xu, Lingshan; Yoo, Hwi Dong; Zablocki, Jakub; Zheng, Yu; Parashar, Neeti; Stupak, John; Adair, Antony; Akgun, Bora; Ecklund, Karl Matthew; Geurts, Frank JM; Li, Wei; Michlin, Benjamin; Padley, Brian Paul; Redjimi, Radia; Roberts, Jay; Zabel, James; Betchart, Burton; Bodek, Arie; Covarelli, Roberto; de Barbaro, Pawel; Demina, Regina; Eshaq, Yossof; Ferbel, Thomas; Garcia-Bellido, Aran; Goldenzweig, Pablo; Han, Jiyeon; Harel, Amnon; 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Faulkner, James; Kovitanggoon, Kittikul; Kunori, Shuichi; Lee, Sung Won; Libeiro, Terence; Volobouev, Igor; Appelt, Eric; Delannoy, Andrés G; Greene, Senta; Gurrola, Alfredo; Johns, Willard; Maguire, Charles; Mao, Yaxian; Melo, Andrew; Sharma, Monika; Sheldon, Paul; Snook, Benjamin; Tuo, Shengquan; Velkovska, Julia; Arenton, Michael Wayne; Boutle, Sarah; Cox, Bradley; Francis, Brian; Goodell, Joseph; Hirosky, Robert; Ledovskoy, Alexander; Li, Hengne; Lin, Chuanzhe; Neu, Christopher; Wood, John; Clarke, Christopher; Harr, Robert; Karchin, Paul Edmund; Kottachchi Kankanamge Don, Chamath; Lamichhane, Pramod; Sturdy, Jared; Belknap, Donald; Carlsmith, Duncan; Cepeda, Maria; Dasu, Sridhara; Dodd, Laura; Duric, Senka; Friis, Evan; Hall-Wilton, Richard; Herndon, Matthew; Hervé, Alain; Klabbers, Pamela; Lanaro, Armando; Lazaridis, Christos; Levine, Aaron; Loveless, Richard; Mohapatra, Ajit; Ojalvo, Isabel; Perry, Thomas; Pierro, Giuseppe Antonio; Polese, Giovanni; Ross, Ian; Sarangi, Tapas; Savin, Alexander; Smith, Wesley H; Taylor, Devin; Verwilligen, Piet; Vuosalo, Carl; Woods, Nathaniel
2015-01-01
This paper presents a measurement of the inclusive 3-jet production differential cross section at a proton-proton centre-of-mass energy of 7 TeV using data corresponding to an integrated luminosity of 5 fb$^{-1}$ collected with the CMS detector. The analysis is based on the three jets with the highest transverse momenta. The cross section is measured as a function of the invariant mass of the three jets in a range of 445-3270 GeV and in two bins of the maximum rapidity of the jets up to a value of 2. A comparison between the measurement and the prediction from perturbative QCD at next-to-leading order is performed. Within uncertainties, data and theory are in agreement. The sensitivity of the observable to parameters of the theory such as the parton distribution functions of the proton and the strong coupling constant $\\alpha_S$ is studied. A fit to all data points with 3-jet masses larger than 664 GeV gives a value of the strong coupling constant of $\\alpha_S(M_\\mathrm{Z})$ = 0.1171 $\\pm$ 0.0013 (exp) $^{+0...
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This paper presents a measurement of the inclusive 3-jet production differential cross section at a proton-proton centre-of-mass energy of 7 TeV using data corresponding to an integrated luminosity of 5[Formula: see text]collected with the CMS detector. The analysis is based on the three jets with the highest transverse momenta. The cross section is measured as a function of the invariant mass of the three jets in a range of 445-3270 GeV and in two bins of the maximum rapidity of the jets up to a value of 2. A comparison between the measurement and the prediction from perturbative QCD at next-to-leading order is performed. Within uncertainties, data and theory are in agreement. The sensitivity of the observable to the strong coupling constant [Formula: see text] is studied. A fit to all data points with 3-jet masses larger than 664 GeV gives a value of the strong coupling constant of [Formula: see text].
Fermandjian, S; Sakarellos, C; Aumelas, A; Toma, F; Gresh, N
1990-05-01
We report the results of a joint NMR and theoretical investigation devoted to the conformational properties of N-acetyl-N'-methylamides of aliphatic amino acids with side chains of increasing bulkiness: Gly, Ala, Leu, Ile, and tert.Leu. In this series, determination of the coupling constants 3JHNC alpha H together with the coupling constants 3JC'NC alpha H (thanks to specific carbon-13 labeling of the N-acetyl carbonyl group) led to the derivation of alternative A, B, and C parameters in a Karplus-type relation expressing the dependence of 3JC'NC alpha H upon the phi dihedral angle. The value of the latter is found to increase regularly following the increase of the side-chain bulkiness. The theoretical conformational analysis is performed by applying the SIBFA procedure, which uses empirical formulas based on ab initio SCF computations. The conformational energy maps illustrate the progressive distortion of the backbone conformation incurred in the series Gly to tert.Leu. Theoretical values computed for 3JHNC alpha H and 3JC'NC alpha H are found to be in a good quantitative agreement with the experimental ones.
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Viret, Sébastien; Xiao, Hong; Tsamalaidze, Zviad; Autermann, Christian; Beranek, Sarah; Bontenackels, Michael; Edelhoff, Matthias; Feld, Lutz; Hindrichs, Otto; Klein, Katja; Ostapchuk, Andrey; Perieanu, Adrian; Raupach, Frank; Sammet, Jan; Schael, Stefan; Weber, Hendrik; Wittmer, Bruno; Zhukov, Valery; Ata, Metin; Brodski, Michael; Dietz-Laursonn, Erik; Duchardt, Deborah; Erdmann, Martin; Fischer, Robert; Güth, Andreas; Hebbeker, Thomas; Heidemann, Carsten; Hoepfner, Kerstin; Klingebiel, Dennis; Knutzen, Simon; Kreuzer, Peter; Merschmeyer, Markus; Meyer, Arnd; Millet, Philipp; Olschewski, Mark; Padeken, Klaas; Papacz, Paul; Reithler, Hans; Schmitz, Stefan Antonius; Sonnenschein, Lars; Teyssier, Daniel; Thüer, Sebastian; Weber, Martin; Cherepanov, Vladimir; Erdogan, Yusuf; Flügge, Günter; Geenen, Heiko; Geisler, Matthias; Haj Ahmad, Wael; Heister, Arno; Hoehle, Felix; Kargoll, Bastian; Kress, Thomas; Kuessel, Yvonne; Künsken, Andreas; Lingemann, Joschka; Nowack, Andreas; Nugent, Ian Michael; Perchalla, Lars; Pooth, Oliver; Stahl, Achim; Asin, Ivan; Bartosik, Nazar; Behr, Joerg; Behrenhoff, Wolf; Behrens, Ulf; Bell, Alan James; Bergholz, Matthias; Bethani, Agni; Borras, Kerstin; Burgmeier, Armin; Cakir, Altan; Calligaris, Luigi; Campbell, Alan; Choudhury, Somnath; Costanza, Francesco; Diez Pardos, Carmen; Dooling, Samantha; Dorland, Tyler; Eckerlin, Guenter; Eckstein, Doris; Eichhorn, Thomas; Flucke, Gero; Garay Garcia, Jasone; Geiser, Achim; Gunnellini, Paolo; Hauk, Johannes; Hempel, Maria; Horton, Dean; Jung, Hannes; Kalogeropoulos, Alexis; Kasemann, Matthias; Katsas, Panagiotis; Kieseler, Jan; Kleinwort, Claus; Krücker, Dirk; Lange, Wolfgang; Leonard, Jessica; Lipka, Katerina; Lobanov, Artur; Lohmann, Wolfgang; Lutz, Benjamin; Mankel, Rainer; Marfin, Ihar; Melzer-Pellmann, Isabell-Alissandra; Meyer, Andreas Bernhard; Mittag, Gregor; Mnich, Joachim; Mussgiller, Andreas; Naumann-Emme, Sebastian; Nayak, Aruna; Novgorodova, Olga; Ntomari, Eleni; Perrey, Hanno; Pitzl, Daniel; Placakyte, Ringaile; Raspereza, Alexei; Ribeiro Cipriano, Pedro M; Roland, Benoit; Ron, Elias; Sahin, Mehmet Özgür; Salfeld-Nebgen, Jakob; Saxena, Pooja; Schmidt, Ringo; Schoerner-Sadenius, Thomas; Schröder, Matthias; Seitz, Claudia; Spannagel, Simon; Vargas Trevino, Andrea Del Rocio; Walsh, Roberval; Wissing, Christoph; Aldaya Martin, Maria; Blobel, Volker; Centis Vignali, Matteo; Draeger, Arne-Rasmus; Erfle, Joachim; Garutti, Erika; Goebel, Kristin; Görner, Martin; Haller, Johannes; Hoffmann, Malte; Höing, Rebekka Sophie; Kirschenmann, Henning; Klanner, Robert; Kogler, Roman; Lange, Jörn; Lapsien, Tobias; Lenz, Teresa; Marchesini, Ivan; Ott, Jochen; Peiffer, Thomas; Pietsch, Niklas; Poehlsen, Jennifer; Pöhlsen, Thomas; Rathjens, Denis; Sander, Christian; Schettler, Hannes; Schleper, Peter; Schlieckau, Eike; Schmidt, Alexander; Seidel, Markus; Sola, Valentina; Stadie, Hartmut; Steinbrück, Georg; Troendle, Daniel; Usai, Emanuele; Vanelderen, Lukas; Vanhoefer, Annika; Barth, Christian; Baus, Colin; Berger, Joram; Böser, Christian; Butz, Erik; Chwalek, Thorsten; De Boer, Wim; Descroix, Alexis; Dierlamm, Alexander; Feindt, Michael; Frensch, Felix; Giffels, Manuel; Hartmann, Frank; Hauth, Thomas; Husemann, Ulrich; Katkov, Igor; Kornmayer, Andreas; Kuznetsova, Ekaterina; Lobelle Pardo, Patricia; Mozer, Matthias Ulrich; Müller, Thomas; Nürnberg, Andreas; Quast, Gunter; Rabbertz, Klaus; Ratnikov, Fedor; Röcker, Steffen; Sieber, Georg; Simonis, Hans-Jürgen; Stober, Fred-Markus Helmut; Ulrich, Ralf; Wagner-Kuhr, Jeannine; Wayand, Stefan; Weiler, Thomas; Wolf, Roger; Anagnostou, Georgios; Daskalakis, Georgios; Geralis, Theodoros; Giakoumopoulou, Viktoria Athina; Kyriakis, Aristotelis; Loukas, Demetrios; Markou, Athanasios; Markou, Christos; Psallidas, Andreas; Topsis-Giotis, Iasonas; Agapitos, Antonis; Kesisoglou, Stilianos; Panagiotou, Apostolos; Saoulidou, Niki; Stiliaris, Efstathios; Aslanoglou, Xenofon; Evangelou, Ioannis; Flouris, Giannis; Foudas, Costas; Kokkas, Panagiotis; Manthos, Nikolaos; Papadopoulos, Ioannis; Paradas, Evangelos; Bencze, Gyorgy; Hajdu, Csaba; Hidas, Pàl; Horvath, Dezso; Sikler, Ferenc; Veszpremi, Viktor; Vesztergombi, Gyorgy; Zsigmond, Anna Julia; Beni, Noemi; Czellar, Sandor; Karancsi, János; Molnar, Jozsef; Palinkas, Jozsef; Szillasi, Zoltan; Makovec, Alajos; Raics, Peter; Trocsanyi, Zoltan Laszlo; Ujvari, Balazs; Swain, Sanjay Kumar; Beri, Suman Bala; Bhatnagar, Vipin; Gupta, Ruchi; Bhawandeep, Bhawandeep; Kalsi, Amandeep Kaur; Kaur, Manjit; Kumar, Ramandeep; Mittal, Monika; Nishu, Nishu; Singh, Jasbir; Kumar, Ashok; Kumar, Arun; Ahuja, Sudha; Bhardwaj, Ashutosh; Choudhary, Brajesh C; Kumar, Ajay; Malhotra, Shivali; Naimuddin, Md; Ranjan, Kirti; Sharma, Varun; Banerjee, Sunanda; Bhattacharya, Satyaki; Chatterjee, Kalyanmoy; Dutta, Suchandra; Gomber, Bhawna; Jain, Sandhya; Jain, Shilpi; Khurana, Raman; Modak, Atanu; Mukherjee, Swagata; Roy, Debarati; Sarkar, Subir; Sharan, Manoj; Abdulsalam, Abdulla; Dutta, Dipanwita; Kailas, Swaminathan; Kumar, Vineet; Mohanty, Ajit Kumar; Pant, Lalit Mohan; Shukla, Prashant; Topkar, Anita; Aziz, Tariq; Banerjee, Sudeshna; Bhowmik, Sandeep; Chatterjee, Rajdeep Mohan; Dewanjee, Ram Krishna; Dugad, Shashikant; Ganguly, Sanmay; Ghosh, Saranya; Guchait, Monoranjan; Gurtu, Atul; Kole, Gouranga; Kumar, Sanjeev; Maity, Manas; Majumder, Gobinda; Mazumdar, Kajari; Mohanty, Gagan Bihari; Parida, Bibhuti; Sudhakar, Katta; Wickramage, Nadeesha; Bakhshiansohi, Hamed; Behnamian, Hadi; Etesami, Seyed Mohsen; Fahim, Ali; Goldouzian, Reza; Khakzad, Mohsen; Mohammadi Najafabadi, Mojtaba; Naseri, Mohsen; Paktinat Mehdiabadi, Saeid; Rezaei Hosseinabadi, Ferdos; Safarzadeh, Batool; Zeinali, Maryam; Felcini, Marta; Grunewald, Martin; Abbrescia, Marcello; Calabria, Cesare; Chhibra, Simranjit Singh; Colaleo, Anna; Creanza, Donato; De Filippis, Nicola; De Palma, Mauro; Fiore, Luigi; Iaselli, Giuseppe; Maggi, Giorgio; Maggi, Marcello; My, Salvatore; Nuzzo, Salvatore; Pompili, Alexis; Pugliese, Gabriella; Radogna, Raffaella; Selvaggi, Giovanna; Sharma, Archana; Silvestris, Lucia; Venditti, Rosamaria; Abbiendi, Giovanni; Benvenuti, Alberto; Bonacorsi, Daniele; Braibant-Giacomelli, Sylvie; Brigliadori, Luca; Campanini, Renato; Capiluppi, Paolo; Castro, Andrea; Cavallo, Francesca Romana; Codispoti, Giuseppe; Cuffiani, Marco; Dallavalle, Gaetano-Marco; Fabbri, Fabrizio; Fanfani, Alessandra; Fasanella, Daniele; Giacomelli, Paolo; Grandi, Claudio; Guiducci, Luigi; Marcellini, Stefano; Masetti, Gianni; Montanari, Alessandro; Navarria, Francesco; Perrotta, Andrea; Primavera, Federica; Rossi, Antonio; Rovelli, Tiziano; Siroli, Gian Piero; Tosi, Nicolò; Travaglini, Riccardo; Albergo, Sebastiano; Cappello, Gigi; Chiorboli, Massimiliano; Costa, Salvatore; Giordano, Ferdinando; Potenza, Renato; Tricomi, Alessia; Tuve, Cristina; Barbagli, Giuseppe; Ciulli, Vitaliano; Civinini, Carlo; D'Alessandro, Raffaello; Focardi, Ettore; Gallo, Elisabetta; Gonzi, Sandro; Gori, Valentina; Lenzi, Piergiulio; Meschini, Marco; Paoletti, Simone; Sguazzoni, Giacomo; Tropiano, Antonio; Benussi, Luigi; Bianco, Stefano; Fabbri, Franco; Piccolo, Davide; Ferretti, Roberta; Ferro, Fabrizio; Lo Vetere, Maurizio; Robutti, Enrico; Tosi, Silvano; Dinardo, Mauro Emanuele; Fiorendi, Sara; Gennai, Simone; Gerosa, Raffaele; Ghezzi, Alessio; Govoni, Pietro; Lucchini, Marco Toliman; Malvezzi, Sandra; Manzoni, Riccardo Andrea; Martelli, Arabella; Marzocchi, Badder; Menasce, Dario; Moroni, Luigi; Paganoni, Marco; Pedrini, Daniele; Ragazzi, Stefano; Redaelli, Nicola; Tabarelli de Fatis, Tommaso; Buontempo, Salvatore; Cavallo, Nicola; Di Guida, Salvatore; Fabozzi, Francesco; Iorio, Alberto Orso Maria; Lista, Luca; Meola, Sabino; Merola, Mario; Paolucci, Pierluigi; Azzi, Patrizia; Bacchetta, Nicola; Biasotto, Massimo; Bisello, Dario; Branca, Antonio; Carlin, Roberto; Checchia, Paolo; Dall'Osso, Martino; Dorigo, Tommaso; Dosselli, Umberto; Galanti, Mario; Gasparini, Fabrizio; Gasparini, Ugo; Giubilato, Piero; Gonella, Franco; Gozzelino, Andrea; Kanishchev, Konstantin; Lacaprara, Stefano; Margoni, Martino; Montecassiano, Fabio; Pazzini, Jacopo; Pozzobon, Nicola; Ronchese, Paolo; Tosi, Mia; Vanini, Sara; Ventura, Sandro; Zucchetta, Alberto; Gabusi, Michele; Ratti, Sergio P; Re, Valerio; Riccardi, Cristina; Salvini, Paola; Vitulo, Paolo; Biasini, Maurizio; Bilei, Gian Mario; Ciangottini, Diego; Fanò, Livio; Lariccia, Paolo; Mantovani, Giancarlo; Menichelli, Mauro; Saha, Anirban; Santocchia, Attilio; Spiezia, Aniello; Androsov, Konstantin; Azzurri, Paolo; Bagliesi, Giuseppe; Bernardini, Jacopo; Boccali, Tommaso; Broccolo, Giuseppe; Castaldi, Rino; Ciocci, Maria Agnese; Dell'Orso, Roberto; Donato, Silvio; Fiori, Francesco; Foà, Lorenzo; Giassi, Alessandro; Grippo, Maria Teresa; Ligabue, Franco; Lomtadze, Teimuraz; Martini, Luca; Messineo, Alberto; Moon, Chang-Seong; Palla, Fabrizio; Rizzi, Andrea; Savoy-Navarro, Aurore; Serban, Alin Titus; Spagnolo, Paolo; Squillacioti, Paola; Tenchini, Roberto; Tonelli, Guido; Venturi, Andrea; Verdini, Piero Giorgio; Vernieri, Caterina; Barone, Luciano; Cavallari, Francesca; D'imperio, Giulia; Del Re, Daniele; Diemoz, Marcella; Jorda, Clara; Longo, Egidio; Margaroli, Fabrizio; Meridiani, Paolo; Micheli, Francesco; Nourbakhsh, Shervin; Organtini, Giovanni; Paramatti, Riccardo; Rahatlou, Shahram; Rovelli, Chiara; Santanastasio, Francesco; Soffi, Livia; Traczyk, Piotr; Amapane, Nicola; Arcidiacono, Roberta; Argiro, Stefano; Arneodo, Michele; Bellan, Riccardo; Biino, Cristina; Cartiglia, Nicolo; Casasso, Stefano; Costa, Marco; Degano, Alessandro; Demaria, Natale; Finco, Linda; Mariotti, Chiara; Maselli, Silvia; Migliore, Ernesto; Monaco, Vincenzo; Musich, Marco; Obertino, Maria Margherita; Ortona, Giacomo; Pacher, Luca; Pastrone, Nadia; Pelliccioni, Mario; Pinna Angioni, Gian Luca; Potenza, Alberto; Romero, Alessandra; Ruspa, Marta; Sacchi, Roberto; Solano, Ada; Staiano, Amedeo; Tamponi, Umberto; Belforte, Stefano; Candelise, Vieri; Casarsa, Massimo; Cossutti, Fabio; Della Ricca, Giuseppe; Gobbo, Benigno; La Licata, Chiara; Marone, Matteo; Schizzi, Andrea; Umer, Tomo; Zanetti, Anna; Chang, Sunghyun; Kropivnitskaya, Anna; Nam, Soon-Kwon; Kim, Dong Hee; Kim, Gui Nyun; Kim, Min Suk; Kong, Dae Jung; Lee, Sangeun; Oh, Young Do; Park, Hyangkyu; Sakharov, Alexandre; Son, Dong-Chul; Kim, Tae Jeong; Kim, Jae Yool; Song, Sanghyeon; Choi, Suyong; Gyun, Dooyeon; Hong, Byung-Sik; Jo, Mihee; Kim, Hyunchul; Kim, Yongsun; Lee, Byounghoon; Lee, Kyong Sei; Park, Sung Keun; Roh, Youn; Choi, Minkyoo; Kim, Ji Hyun; Park, Inkyu; Ryu, Geonmo; Ryu, Min Sang; Choi, Young-Il; Choi, Young Kyu; Goh, Junghwan; Kim, Donghyun; Kwon, Eunhyang; Lee, Jongseok; Seo, Hyunkwan; Yu, Intae; Juodagalvis, Andrius; Komaragiri, Jyothsna Rani; Md Ali, Mohd Adli Bin; Casimiro Linares, Edgar; Castilla-Valdez, Heriberto; De La Cruz-Burelo, Eduard; Heredia-de La Cruz, Ivan; Hernandez-Almada, Alberto; Lopez-Fernandez, Ricardo; Sánchez Hernández, Alberto; Carrillo Moreno, Salvador; Vazquez Valencia, Fabiola; Pedraza, Isabel; Salazar Ibarguen, Humberto Antonio; Morelos Pineda, Antonio; Krofcheck, David; Butler, Philip H; Reucroft, Steve; Ahmad, Ashfaq; Ahmad, Muhammad; Hassan, Qamar; Hoorani, Hafeez R; Khan, Wajid Ali; Khurshid, Taimoor; Shoaib, Muhammad; Bialkowska, Helena; Bluj, Michal; Boimska, Bożena; Frueboes, Tomasz; Górski, Maciej; Kazana, Malgorzata; Nawrocki, Krzysztof; Romanowska-Rybinska, Katarzyna; Szleper, Michal; Zalewski, Piotr; Brona, Grzegorz; Bunkowski, Karol; Cwiok, Mikolaj; Dominik, Wojciech; Doroba, Krzysztof; Kalinowski, Artur; Konecki, Marcin; Krolikowski, Jan; Misiura, Maciej; Olszewski, Michał; Wolszczak, Weronika; Bargassa, Pedrame; Beirão Da Cruz E Silva, Cristóvão; Faccioli, Pietro; Ferreira Parracho, Pedro Guilherme; Gallinaro, Michele; Lloret Iglesias, Lara; Nguyen, Federico; Rodrigues Antunes, Joao; Seixas, Joao; Varela, Joao; Vischia, Pietro; Afanasiev, Serguei; Bunin, Pavel; Gavrilenko, Mikhail; Golutvin, Igor; Gorbunov, Ilya; Kamenev, Alexey; Karjavin, Vladimir; Konoplyanikov, Viktor; Lanev, Alexander; Malakhov, Alexander; Matveev, Viktor; Moisenz, Petr; Palichik, Vladimir; Perelygin, Victor; Shmatov, Sergey; Skatchkov, Nikolai; Smirnov, Vitaly; Zarubin, Anatoli; Golovtsov, Victor; Ivanov, Yury; Kim, Victor; Levchenko, Petr; Murzin, Victor; Oreshkin, Vadim; Smirnov, Igor; Sulimov, Valentin; Uvarov, Lev; Vavilov, Sergey; Vorobyev, Alexey; Vorobyev, Andrey; Andreev, Yuri; Dermenev, Alexander; Gninenko, Sergei; Golubev, Nikolai; Kirsanov, Mikhail; Krasnikov, Nikolai; Pashenkov, Anatoli; Tlisov, Danila; Toropin, Alexander; Epshteyn, Vladimir; Gavrilov, Vladimir; Lychkovskaya, Natalia; Popov, Vladimir; Pozdnyakov, Ivan; Safronov, Grigory; Semenov, Sergey; Spiridonov, Alexander; Stolin, Viatcheslav; Vlasov, Evgueni; Zhokin, Alexander; Andreev, Vladimir; Azarkin, Maksim; Dremin, Igor; Kirakosyan, Martin; Leonidov, Andrey; Mesyats, Gennady; Rusakov, Sergey V; Vinogradov, Alexey; Belyaev, Andrey; Boos, Edouard; Dubinin, Mikhail; Dudko, Lev; Ershov, Alexander; Gribushin, Andrey; Klyukhin, Vyacheslav; Kodolova, Olga; Lokhtin, Igor; Obraztsov, Stepan; Petrushanko, Sergey; Savrin, Viktor; Snigirev, Alexander; Azhgirey, Igor; Bayshev, Igor; Bitioukov, Sergei; Kachanov, Vassili; Kalinin, Alexey; Konstantinov, Dmitri; Krychkine, Victor; Petrov, Vladimir; Ryutin, Roman; Sobol, Andrei; Tourtchanovitch, Leonid; Troshin, Sergey; Tyurin, Nikolay; Uzunian, Andrey; Volkov, Alexey; Adzic, Petar; Ekmedzic, Marko; Milosevic, Jovan; Rekovic, Vladimir; Alcaraz Maestre, Juan; Battilana, Carlo; Calvo, Enrique; Cerrada, Marcos; Chamizo Llatas, Maria; Colino, Nicanor; De La Cruz, Begona; Delgado Peris, Antonio; Domínguez Vázquez, Daniel; Escalante Del Valle, Alberto; Fernandez Bedoya, Cristina; Fernández Ramos, Juan Pablo; Flix, Jose; Fouz, Maria Cruz; Garcia-Abia, Pablo; Gonzalez Lopez, Oscar; Goy Lopez, Silvia; Hernandez, Jose M; Josa, Maria Isabel; Navarro De Martino, Eduardo; Pérez-Calero Yzquierdo, Antonio María; Puerta Pelayo, Jesus; Quintario Olmeda, Adrián; Redondo, Ignacio; Romero, Luciano; Senghi Soares, Mara; Albajar, Carmen; de Trocóniz, Jorge F; Missiroli, Marino; Moran, Dermot; Brun, Hugues; Cuevas, Javier; Fernandez Menendez, Javier; Folgueras, Santiago; Gonzalez Caballero, Isidro; Brochero Cifuentes, Javier Andres; Cabrillo, Iban Jose; Calderon, Alicia; Duarte Campderros, Jordi; Fernandez, Marcos; Gomez, Gervasio; Graziano, Alberto; Lopez Virto, Amparo; Marco, Jesus; Marco, Rafael; Martinez Rivero, Celso; Matorras, Francisco; Munoz Sanchez, Francisca Javiela; Piedra Gomez, Jonatan; Rodrigo, Teresa; Rodríguez-Marrero, Ana Yaiza; Ruiz-Jimeno, Alberto; Scodellaro, Luca; Vila, Ivan; Vilar Cortabitarte, Rocio; Abbaneo, Duccio; Auffray, Etiennette; Auzinger, Georg; Bachtis, Michail; Baillon, Paul; Ball, Austin; Barney, David; Benaglia, Andrea; Bendavid, Joshua; Benhabib, Lamia; Benitez, Jose F; Bernet, Colin; Bloch, Philippe; Bocci, Andrea; Bonato, Alessio; Bondu, Olivier; Botta, Cristina; Breuker, Horst; Camporesi, Tiziano; Cerminara, Gianluca; Colafranceschi, Stefano; D'Alfonso, Mariarosaria; D'Enterria, David; Dabrowski, Anne; David Tinoco Mendes, Andre; De Guio, Federico; De Roeck, Albert; De Visscher, Simon; Di Marco, Emanuele; Dobson, Marc; Dordevic, Milos; Dupont-Sagorin, Niels; Elliott-Peisert, Anna; Eugster, Jürg; Franzoni, Giovanni; Funk, Wolfgang; Gigi, Dominique; Gill, Karl; Giordano, Domenico; Girone, Maria; Glege, Frank; Guida, Roberto; Gundacker, Stefan; Guthoff, Moritz; Hammer, Josef; Hansen, Magnus; Harris, Philip; Hegeman, Jeroen; Innocente, Vincenzo; Janot, Patrick; Kousouris, Konstantinos; Krajczar, Krisztian; Lecoq, Paul; Lourenco, Carlos; Magini, Nicolo; Malgeri, Luca; Mannelli, Marcello; Marrouche, Jad; Masetti, Lorenzo; Meijers, Frans; Mersi, Stefano; Meschi, Emilio; Moortgat, Filip; Morovic, Srecko; Mulders, Martijn; Musella, Pasquale; Orsini, Luciano; Pape, Luc; Perez, Emmanuelle; Perrozzi, Luca; Petrilli, Achille; Petrucciani, Giovanni; Pfeiffer, Andreas; Pierini, Maurizio; Pimiä, Martti; Piparo, Danilo; Plagge, Michael; Racz, Attila; Rolandi, Gigi; Rovere, Marco; Sakulin, Hannes; Schäfer, Christoph; Schwick, Christoph; Sharma, Archana; Siegrist, Patrice; Silva, Pedro; Simon, Michal; Sphicas, Paraskevas; Spiga, Daniele; Steggemann, Jan; Stieger, Benjamin; Stoye, Markus; Takahashi, Yuta; Treille, Daniel; Tsirou, Andromachi; Veres, Gabor Istvan; Wardle, Nicholas; Wöhri, Hermine Katharina; Wollny, Heiner; Zeuner, Wolfram Dietrich; Bertl, Willi; Deiters, Konrad; Erdmann, Wolfram; Horisberger, Roland; Ingram, Quentin; Kaestli, Hans-Christian; Kotlinski, Danek; Langenegger, Urs; Renker, Dieter; Rohe, Tilman; Bachmair, Felix; Bäni, Lukas; Bianchini, Lorenzo; Buchmann, Marco-Andrea; Casal, Bruno; Chanon, Nicolas; Dissertori, Günther; Dittmar, Michael; Donegà, Mauro; Dünser, Marc; Eller, Philipp; Grab, Christoph; Hits, Dmitry; Hoss, Jan; Lustermann, Werner; Mangano, Boris; Marini, Andrea Carlo; Martinez Ruiz del Arbol, Pablo; Masciovecchio, Mario; Meister, Daniel; Mohr, Niklas; Nägeli, Christoph; Nessi-Tedaldi, Francesca; Pandolfi, Francesco; Pauss, Felicitas; Peruzzi, Marco; Quittnat, Milena; Rebane, Liis; Rossini, Marco; Starodumov, Andrei; Takahashi, Maiko; Theofilatos, Konstantinos; Wallny, Rainer; Weber, Hannsjoerg Artur; Amsler, Claude; Canelli, Maria Florencia; Chiochia, Vincenzo; De Cosa, Annapaola; Hinzmann, Andreas; Hreus, Tomas; Kilminster, Benjamin; Lange, Clemens; Millan Mejias, Barbara; Ngadiuba, Jennifer; Robmann, Peter; Ronga, Frederic Jean; Taroni, Silvia; Verzetti, Mauro; Yang, Yong; Cardaci, Marco; Chen, Kuan-Hsin; Ferro, Cristina; Kuo, Chia-Ming; Lin, Willis; Lu, Yun-Ju; Volpe, Roberta; Yu, Shin-Shan; Chang, Paoti; Chang, You-Hao; Chang, Yu-Wei; Chao, Yuan; Chen, Kai-Feng; Chen, Po-Hsun; Dietz, Charles; Grundler, Ulysses; Hou, George Wei-Shu; Kao, Kai-Yi; Lei, Yeong-Jyi; Liu, Yueh-Feng; Lu, Rong-Shyang; Majumder, Devdatta; Petrakou, Eleni; Tzeng, Yeng-Ming; Wilken, Rachel; Asavapibhop, Burin; Singh, Gurpreet; Srimanobhas, Norraphat; Suwonjandee, Narumon; Adiguzel, Aytul; Bakirci, Mustafa Numan; Cerci, Salim; Dozen, Candan; Dumanoglu, Isa; Eskut, Eda; Girgis, Semiray; Gokbulut, Gul; Gurpinar, Emine; Hos, Ilknur; Kangal, Evrim Ersin; Kayis Topaksu, Aysel; Onengut, Gulsen; Ozdemir, Kadri; Ozturk, Sertac; Polatoz, Ayse; Sunar Cerci, Deniz; Tali, Bayram; Topakli, Huseyin; Vergili, Mehmet; Akin, Ilina Vasileva; Bilin, Bugra; Bilmis, Selcuk; Gamsizkan, Halil; Karapinar, Guler; Ocalan, Kadir; Sekmen, Sezen; Surat, Ugur Emrah; Yalvac, Metin; Zeyrek, Mehmet; Albayrak, Elif Asli; Gülmez, Erhan; Isildak, Bora; Kaya, Mithat; Kaya, Ozlem; Yetkin, Taylan; Cankocak, Kerem; Vardarli, Fuat Ilkehan; Levchuk, Leonid; Sorokin, Pavel; Brooke, James John; Clement, Emyr; Cussans, David; Flacher, Henning; Goldstein, Joel; Grimes, Mark; Heath, Greg P; Heath, Helen F; Jacob, Jeson; Kreczko, Lukasz; Lucas, Chris; Meng, Zhaoxia; Newbold, Dave M; Paramesvaran, Sudarshan; Poll, Anthony; Senkin, Sergey; Smith, Vincent J; Williams, Thomas; Bell, Ken W; Belyaev, Alexander; Brew, Christopher; Brown, Robert M; Cockerill, David JA; Coughlan, John A; Harder, Kristian; Harper, Sam; Olaiya, Emmanuel; Petyt, David; Shepherd-Themistocleous, Claire; Thea, Alessandro; Tomalin, Ian R; Womersley, William John; Worm, Steven; Baber, Mark; Bainbridge, Robert; Buchmuller, Oliver; Burton, Darren; Colling, David; Cripps, Nicholas; Cutajar, Michael; Dauncey, Paul; Davies, Gavin; Della Negra, Michel; Dunne, Patrick; Ferguson, William; Fulcher, Jonathan; Futyan, David; Gilbert, Andrew; Hall, Geoffrey; Iles, Gregory; Jarvis, Martyn; Karapostoli, Georgia; Kenzie, Matthew; Lane, Rebecca; Lucas, Robyn; Lyons, Louis; Magnan, Anne-Marie; Malik, Sarah; Mathias, Bryn; Nash, Jordan; Nikitenko, Alexander; Pela, Joao; Pesaresi, Mark; Petridis, Konstantinos; Raymond, David Mark; Rogerson, Samuel; Rose, Andrew; Seez, Christopher; Sharp, Peter; Tapper, Alexander; Vazquez Acosta, Monica; Virdee, Tejinder; Zenz, Seth Conrad; Cole, Joanne; Hobson, Peter R; Khan, Akram; Kyberd, Paul; Leggat, Duncan; Leslie, Dawn; Martin, William; Reid, Ivan; Symonds, Philip; 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Smith, John; Squires, Michael; Stolp, Dustin; Tripathi, Mani; Wilbur, Scott; Yohay, Rachel; Cousins, Robert; Everaerts, Pieter; Farrell, Chris; Hauser, Jay; Ignatenko, Mikhail; Rakness, Gregory; Takasugi, Eric; Valuev, Vyacheslav; Weber, Matthias; Burt, Kira; Clare, Robert; Ellison, John Anthony; Gary, J William; Hanson, Gail; Heilman, Jesse; Ivova Rikova, Mirena; Jandir, Pawandeep; Kennedy, Elizabeth; Lacroix, Florent; Long, Owen Rosser; Luthra, Arun; Malberti, Martina; Olmedo Negrete, Manuel; Shrinivas, Amithabh; Sumowidagdo, Suharyo; Wimpenny, Stephen; Branson, James G; Cerati, Giuseppe Benedetto; Cittolin, Sergio; D'Agnolo, Raffaele Tito; Holzner, André; Kelley, Ryan; Klein, Daniel; Letts, James; Macneill, Ian; Olivito, Dominick; Padhi, Sanjay; Palmer, Christopher; Pieri, Marco; Sani, Matteo; Sharma, Vivek; Simon, Sean; Sudano, Elizabeth; Tadel, Matevz; Tu, Yanjun; Vartak, Adish; Welke, Charles; Würthwein, Frank; Yagil, Avraham; Barge, Derek; Bradmiller-Feld, John; Campagnari, Claudio; 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Demortier, Luc; Goulianos, Konstantin; Lungu, Gheorghe; Mesropian, Christina; Arora, Sanjay; Barker, Anthony; Chou, John Paul; Contreras-Campana, Christian; Contreras-Campana, Emmanuel; Duggan, Daniel; Ferencek, Dinko; Gershtein, Yuri; Gray, Richard; Halkiadakis, Eva; Hidas, Dean; Kaplan, Steven; Lath, Amitabh; Panwalkar, Shruti; Park, Michael; Patel, Rishi; Salur, Sevil; Schnetzer, Steve; Somalwar, Sunil; Stone, Robert; Thomas, Scott; Thomassen, Peter; Walker, Matthew; Rose, Keith; Spanier, Stefan; York, Andrew; Bouhali, Othmane; Castaneda Hernandez, Alfredo; Eusebi, Ricardo; Flanagan, Will; Gilmore, Jason; Kamon, Teruki; Khotilovich, Vadim; Krutelyov, Vyacheslav; Montalvo, Roy; Osipenkov, Ilya; Pakhotin, Yuriy; Perloff, Alexx; Roe, Jeffrey; Rose, Anthony; Safonov, Alexei; Sakuma, Tai; Suarez, Indara; Tatarinov, Aysen; Akchurin, Nural; Cowden, Christopher; Damgov, Jordan; Dragoiu, Cosmin; Dudero, Phillip Russell; Faulkner, James; Kovitanggoon, Kittikul; Kunori, Shuichi; Lee, Sung Won; 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Woods, Nathaniel
2015-06-26
The inclusive jet cross section for proton-proton collisions at a centre-of-mass energy of 7$~\\mathrm{TeV}$ was measured by the CMS Collaboration at the LHC with data corresponding to an integrated luminosity of 5.0$~\\mathrm{fb}^{-1}$. The measurement covers a phase space up to 2$~\\mathrm{TeV}$ in jet transverse momentum and 2.5 in absolute jet rapidity. The statistical precision of these data leads to stringent constraints on the parton distribution functions of the proton. The data provide important input for the gluon density at high fractions of the proton momentum and for the strong coupling constant at large energy scales. Using predictions from perturbative quantum chromodynamics at next-to-leading order, complemented with electroweak corrections, the constraining power of these data is investigated and the strong coupling constant at the Z boson mass $M_{\\mathrm{Z}}$ is determined to be $\\alpha_S(M_{\\mathrm{Z}}) = 0.1185 \\pm 0.0019\\,(\\mathrm{exp})\\,^{+0.0060}_{-0.0037}\\,(\\mathrm{theo})$, which is in a...
Khachatryan, Vardan; Tumasyan, Armen; Adam, Wolfgang; Bergauer, Thomas; Dragicevic, Marko; Erö, Janos; Fabjan, Christian; Friedl, Markus; Fruehwirth, Rudolf; Ghete, Vasile Mihai; Hartl, Christian; Hörmann, Natascha; Hrubec, Josef; Jeitler, Manfred; Kiesenhofer, Wolfgang; Knünz, Valentin; Krammer, Manfred; Krätschmer, Ilse; Liko, Dietrich; Mikulec, Ivan; Rabady, Dinyar; Rahbaran, Babak; Rohringer, Herbert; Schöfbeck, Robert; Strauss, Josef; Taurok, Anton; Treberer-Treberspurg, Wolfgang; Waltenberger, Wolfgang; Wulz, Claudia-Elisabeth; Mossolov, Vladimir; Shumeiko, Nikolai; Suarez Gonzalez, Juan; Alderweireldt, Sara; Bansal, Monika; Bansal, Sunil; Cornelis, Tom; De Wolf, Eddi A; Janssen, Xavier; Knutsson, Albert; Luyckx, Sten; Ochesanu, Silvia; Rougny, Romain; Van De Klundert, Merijn; Van Haevermaet, Hans; Van Mechelen, Pierre; Van Remortel, Nick; Van Spilbeeck, Alex; Blekman, Freya; Blyweert, Stijn; D'Hondt, Jorgen; Daci, Nadir; Heracleous, Natalie; Keaveney, James; Lowette, Steven; Maes, Michael; 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Mastrolorenzo, Luca; Miné, Philippe; Mironov, Camelia; Naranjo, Ivo Nicolas; Nguyen, Matthew; Ochando, Christophe; Paganini, Pascal; Regnard, Simon; Salerno, Roberto; Sauvan, Jean-Baptiste; Sirois, Yves; Veelken, Christian; Yilmaz, Yetkin; Zabi, Alexandre; Agram, Jean-Laurent; Andrea, Jeremy; Aubin, Alexandre; Bloch, Daniel; Brom, Jean-Marie; Chabert, Eric Christian; Collard, Caroline; Conte, Eric; Fontaine, Jean-Charles; Gelé, Denis; Goerlach, Ulrich; Goetzmann, Christophe; Le Bihan, Anne-Catherine; Van Hove, Pierre; Gadrat, Sébastien; Beauceron, Stephanie; Beaupere, Nicolas; Boudoul, Gaelle; Bouvier, Elvire; Brochet, Sébastien; Carrillo Montoya, Camilo Andres; Chasserat, Julien; Chierici, Roberto; Contardo, Didier; Depasse, Pierre; El Mamouni, Houmani; Fan, Jiawei; Fay, Jean; Gascon, Susan; Gouzevitch, Maxime; Ille, Bernard; Kurca, Tibor; Lethuillier, Morgan; Mirabito, Laurent; Perries, Stephane; Ruiz Alvarez, José David; Sabes, David; Sgandurra, Louis; Sordini, Viola; Vander Donckt, Muriel; Verdier, Patrice; Viret, Sébastien; Xiao, Hong; Bagaturia, Iuri; Autermann, Christian; Beranek, Sarah; Bontenackels, Michael; Edelhoff, Matthias; Feld, Lutz; Hindrichs, Otto; Klein, Katja; Ostapchuk, Andrey; Perieanu, Adrian; Raupach, Frank; Sammet, Jan; Schael, Stefan; Weber, Hendrik; Wittmer, Bruno; Zhukov, Valery; Ata, Metin; Brodski, Michael; Dietz-Laursonn, Erik; Duchardt, Deborah; Erdmann, Martin; Fischer, Robert; Güth, Andreas; Hebbeker, Thomas; Heidemann, Carsten; Hoepfner, Kerstin; Klingebiel, Dennis; Knutzen, Simon; Kreuzer, Peter; Merschmeyer, Markus; Meyer, Arnd; Millet, Philipp; Olschewski, Mark; Padeken, Klaas; Papacz, Paul; Reithler, Hans; Schmitz, Stefan Antonius; Sonnenschein, Lars; Teyssier, Daniel; Thüer, Sebastian; Weber, Martin; Cherepanov, Vladimir; Erdogan, Yusuf; Flügge, Günter; Geenen, Heiko; Geisler, Matthias; Haj Ahmad, Wael; Heister, Arno; Hoehle, Felix; Kargoll, Bastian; Kress, Thomas; Kuessel, Yvonne; Künsken, Andreas; Lingemann, Joschka; Nowack, Andreas; Nugent, Ian Michael; Perchalla, Lars; Pooth, Oliver; Stahl, Achim; Asin, Ivan; Bartosik, Nazar; Behr, Joerg; Behrenhoff, Wolf; Behrens, Ulf; Bell, Alan James; Bergholz, Matthias; Bethani, Agni; Borras, Kerstin; Burgmeier, Armin; Cakir, Altan; Calligaris, Luigi; Campbell, Alan; Choudhury, Somnath; Costanza, Francesco; Diez Pardos, Carmen; Dooling, Samantha; Dorland, Tyler; Eckerlin, Guenter; Eckstein, Doris; Eichhorn, Thomas; Flucke, Gero; Garay Garcia, Jasone; Geiser, Achim; Gunnellini, Paolo; Hauk, Johannes; Hempel, Maria; Horton, Dean; Jung, Hannes; Kalogeropoulos, Alexis; Kasemann, Matthias; Katsas, Panagiotis; Kieseler, Jan; Kleinwort, Claus; Krücker, Dirk; Lange, Wolfgang; Leonard, Jessica; Lipka, Katerina; Lobanov, Artur; Lohmann, Wolfgang; Lutz, Benjamin; Mankel, Rainer; Marfin, Ihar; Melzer-Pellmann, Isabell-Alissandra; Meyer, Andreas Bernhard; Mittag, Gregor; Mnich, Joachim; Mussgiller, Andreas; Naumann-Emme, Sebastian; Nayak, Aruna; Novgorodova, Olga; Ntomari, Eleni; Perrey, Hanno; Pitzl, Daniel; Placakyte, Ringaile; Raspereza, Alexei; Ribeiro Cipriano, Pedro M; Roland, Benoit; Ron, Elias; Sahin, Mehmet Özgür; Salfeld-Nebgen, Jakob; Saxena, Pooja; Schmidt, Ringo; Schoerner-Sadenius, Thomas; Schröder, Matthias; Seitz, Claudia; Spannagel, Simon; Vargas Trevino, Andrea Del Rocio; Walsh, Roberval; Wissing, Christoph; Aldaya Martin, Maria; Blobel, Volker; Centis Vignali, Matteo; Draeger, Arne-Rasmus; Erfle, Joachim; Garutti, Erika; Goebel, Kristin; Görner, Martin; Haller, Johannes; Hoffmann, Malte; Höing, Rebekka Sophie; Kirschenmann, Henning; Klanner, Robert; Kogler, Roman; Lange, Jörn; Lapsien, Tobias; Lenz, Teresa; Marchesini, Ivan; Ott, Jochen; Peiffer, Thomas; Pietsch, Niklas; Poehlsen, Jennifer; Pöhlsen, Thomas; Rathjens, Denis; Sander, Christian; Schettler, Hannes; Schleper, Peter; Schlieckau, Eike; Schmidt, Alexander; Seidel, Markus; Sola, Valentina; Stadie, Hartmut; Steinbrück, Georg; Troendle, Daniel; Usai, Emanuele; Vanelderen, Lukas; Vanhoefer, Annika; Barth, Christian; Baus, Colin; Berger, Joram; Böser, Christian; Butz, Erik; Chwalek, Thorsten; De Boer, Wim; Descroix, Alexis; Dierlamm, Alexander; Feindt, Michael; Frensch, Felix; Giffels, Manuel; Hartmann, Frank; Hauth, Thomas; Husemann, Ulrich; Katkov, Igor; Kornmayer, Andreas; Kuznetsova, Ekaterina; Lobelle Pardo, Patricia; Mozer, Matthias Ulrich; Müller, Thomas; Nürnberg, Andreas; Quast, Gunter; Rabbertz, Klaus; Ratnikov, Fedor; Röcker, Steffen; Sieber, Georg; Simonis, Hans-Jürgen; Stober, Fred-Markus Helmut; Ulrich, Ralf; Wagner-Kuhr, Jeannine; Wayand, Stefan; Weiler, Thomas; Wolf, Roger; Anagnostou, Georgios; Daskalakis, Georgios; Geralis, Theodoros; Giakoumopoulou, Viktoria Athina; Kyriakis, Aristotelis; Loukas, Demetrios; Markou, Athanasios; Markou, Christos; Psallidas, Andreas; Topsis-Giotis, Iasonas; Agapitos, Antonis; Kesisoglou, Stilianos; Panagiotou, Apostolos; Saoulidou, Niki; Stiliaris, Efstathios; Aslanoglou, Xenofon; Evangelou, Ioannis; Flouris, Giannis; Foudas, Costas; Kokkas, Panagiotis; Manthos, Nikolaos; Papadopoulos, Ioannis; Paradas, Evangelos; Bencze, Gyorgy; Hajdu, Csaba; Hidas, Pàl; Horvath, Dezso; Sikler, Ferenc; Veszpremi, Viktor; Vesztergombi, Gyorgy; Zsigmond, Anna Julia; Beni, Noemi; Czellar, Sandor; Karancsi, János; Molnar, Jozsef; Palinkas, Jozsef; Szillasi, Zoltan; Raics, Peter; Trocsanyi, Zoltan Laszlo; Ujvari, Balazs; Swain, Sanjay Kumar; Beri, Suman Bala; Bhatnagar, Vipin; Gupta, Ruchi; Bhawandeep, Bhawandeep; Kalsi, Amandeep Kaur; Kaur, Manjit; Kumar, Ramandeep; Mittal, Monika; Nishu, Nishu; Singh, Jasbir; Kumar, Ashok; Kumar, Arun; Ahuja, Sudha; Bhardwaj, Ashutosh; Choudhary, Brajesh C; Kumar, Ajay; Malhotra, Shivali; Naimuddin, Md; Ranjan, Kirti; Sharma, Varun; Banerjee, Sunanda; Bhattacharya, Satyaki; Chatterjee, Kalyanmoy; Dutta, Suchandra; Gomber, Bhawna; Jain, Sandhya; Jain, Shilpi; Khurana, Raman; Modak, Atanu; Mukherjee, Swagata; Roy, Debarati; Sarkar, Subir; Sharan, Manoj; Abdulsalam, Abdulla; Dutta, Dipanwita; Kailas, Swaminathan; Kumar, Vineet; Mohanty, Ajit Kumar; Pant, Lalit Mohan; Shukla, Prashant; Topkar, Anita; Aziz, Tariq; Banerjee, Sudeshna; Bhowmik, Sandeep; Chatterjee, Rajdeep Mohan; Dewanjee, Ram Krishna; Dugad, Shashikant; Ganguly, Sanmay; Ghosh, Saranya; Guchait, Monoranjan; Gurtu, Atul; Kole, Gouranga; Kumar, Sanjeev; Maity, Manas; Majumder, Gobinda; Mazumdar, Kajari; Mohanty, Gagan Bihari; Parida, Bibhuti; Sudhakar, Katta; Wickramage, Nadeesha; Bakhshiansohi, Hamed; Behnamian, Hadi; Etesami, Seyed Mohsen; Fahim, Ali; Goldouzian, Reza; Khakzad, Mohsen; Mohammadi Najafabadi, Mojtaba; Naseri, Mohsen; Paktinat Mehdiabadi, Saeid; Rezaei Hosseinabadi, Ferdos; Safarzadeh, Batool; Zeinali, Maryam; Felcini, Marta; Grunewald, Martin; Abbrescia, Marcello; Barbone, Lucia; Calabria, Cesare; Chhibra, Simranjit Singh; Colaleo, Anna; Creanza, Donato; De Filippis, Nicola; De Palma, Mauro; Fiore, Luigi; Iaselli, Giuseppe; Maggi, Giorgio; Maggi, Marcello; My, Salvatore; Nuzzo, Salvatore; Pompili, Alexis; Pugliese, Gabriella; Radogna, Raffaella; Selvaggi, Giovanna; Silvestris, Lucia; Venditti, Rosamaria; Zito, Giuseppe; Abbiendi, Giovanni; Benvenuti, Alberto; Bonacorsi, Daniele; Braibant-Giacomelli, Sylvie; Brigliadori, Luca; Campanini, Renato; Capiluppi, Paolo; Castro, Andrea; Cavallo, Francesca Romana; Codispoti, Giuseppe; Cuffiani, Marco; Dallavalle, Gaetano-Marco; Fabbri, Fabrizio; Fanfani, Alessandra; Fasanella, Daniele; Giacomelli, Paolo; Grandi, Claudio; Guiducci, Luigi; Marcellini, Stefano; Masetti, Gianni; Montanari, Alessandro; Navarria, Francesco; Perrotta, Andrea; Primavera, Federica; Rossi, Antonio; Rovelli, Tiziano; Siroli, Gian Piero; Tosi, Nicolò; Travaglini, Riccardo; Albergo, Sebastiano; Cappello, Gigi; Chiorboli, Massimiliano; Costa, Salvatore; Giordano, Ferdinando; Potenza, Renato; Tricomi, Alessia; Tuve, Cristina; Barbagli, Giuseppe; Ciulli, Vitaliano; Civinini, Carlo; D'Alessandro, Raffaello; Focardi, Ettore; Gallo, Elisabetta; Gonzi, Sandro; Gori, Valentina; Lenzi, Piergiulio; Meschini, Marco; Paoletti, Simone; Sguazzoni, Giacomo; Tropiano, Antonio; Benussi, Luigi; Bianco, Stefano; Fabbri, Franco; Piccolo, Davide; Ferretti, Roberta; Ferro, Fabrizio; Lo Vetere, Maurizio; Robutti, Enrico; Tosi, Silvano; Dinardo, Mauro Emanuele; Fiorendi, Sara; Gennai, Simone; Gerosa, Raffaele; Ghezzi, Alessio; Govoni, Pietro; Lucchini, Marco Toliman; Malvezzi, Sandra; Manzoni, Riccardo Andrea; Martelli, Arabella; Marzocchi, Badder; Menasce, Dario; Moroni, Luigi; Paganoni, Marco; Pedrini, Daniele; Ragazzi, Stefano; Redaelli, Nicola; Tabarelli de Fatis, Tommaso; Buontempo, Salvatore; Cavallo, Nicola; Di Guida, Salvatore; Fabozzi, Francesco; Iorio, Alberto Orso Maria; Lista, Luca; Meola, Sabino; Merola, Mario; Paolucci, Pierluigi; Azzi, Patrizia; Bacchetta, Nicola; Bisello, Dario; Branca, Antonio; Carlin, Roberto; Checchia, Paolo; Dall'Osso, Martino; Dorigo, Tommaso; Galanti, Mario; Gasparini, Fabrizio; Gasparini, Ugo; Giubilato, Piero; Gozzelino, Andrea; Kanishchev, Konstantin; Lacaprara, Stefano; Margoni, Martino; Meneguzzo, Anna Teresa; Pazzini, Jacopo; Pozzobon, Nicola; Ronchese, Paolo; Simonetto, Franco; Torassa, Ezio; Tosi, Mia; Vanini, Sara; Ventura, Sandro; Zotto, Pierluigi; Zucchetta, Alberto; Gabusi, Michele; Ratti, Sergio P; Re, Valerio; Riccardi, Cristina; Salvini, Paola; Vitulo, Paolo; Biasini, Maurizio; Bilei, Gian Mario; Ciangottini, Diego; Fanò, Livio; Lariccia, Paolo; Mantovani, Giancarlo; Menichelli, Mauro; Saha, Anirban; Santocchia, Attilio; Spiezia, Aniello; Androsov, Konstantin; Azzurri, Paolo; Bagliesi, Giuseppe; Bernardini, Jacopo; Boccali, Tommaso; Broccolo, Giuseppe; Castaldi, Rino; Ciocci, Maria Agnese; Dell'Orso, Roberto; Donato, Silvio; Fiori, Francesco; Foà, Lorenzo; Giassi, Alessandro; Grippo, Maria Teresa; Ligabue, Franco; Lomtadze, Teimuraz; Martini, Luca; Messineo, Alberto; Moon, Chang-Seong; Palla, Fabrizio; Rizzi, Andrea; Savoy-Navarro, Aurore; Serban, Alin Titus; Spagnolo, Paolo; Squillacioti, Paola; Tenchini, Roberto; Tonelli, Guido; Venturi, Andrea; Verdini, Piero Giorgio; Vernieri, Caterina; Barone, Luciano; Cavallari, Francesca; D'imperio, Giulia; Del Re, Daniele; Diemoz, Marcella; Grassi, Marco; Jorda, Clara; Longo, Egidio; Margaroli, Fabrizio; Meridiani, Paolo; Micheli, Francesco; Nourbakhsh, Shervin; Organtini, Giovanni; Paramatti, Riccardo; Rahatlou, Shahram; Rovelli, Chiara; Santanastasio, Francesco; Soffi, Livia; Traczyk, Piotr; Amapane, Nicola; Arcidiacono, Roberta; Argiro, Stefano; Arneodo, Michele; Bellan, Riccardo; Biino, Cristina; Cartiglia, Nicolo; Casasso, Stefano; Costa, Marco; Degano, Alessandro; Demaria, Natale; Finco, Linda; Mariotti, Chiara; Maselli, Silvia; Migliore, Ernesto; Monaco, Vincenzo; Musich, Marco; Obertino, Maria Margherita; Ortona, Giacomo; Pacher, Luca; Pastrone, Nadia; Pelliccioni, Mario; Pinna Angioni, Gian Luca; Potenza, Alberto; Romero, Alessandra; Ruspa, Marta; Sacchi, Roberto; Solano, Ada; Staiano, Amedeo; Tamponi, Umberto; Belforte, Stefano; Candelise, Vieri; Casarsa, Massimo; Cossutti, Fabio; Della Ricca, Giuseppe; Gobbo, Benigno; La Licata, Chiara; Marone, Matteo; Schizzi, Andrea; Umer, Tomo; Zanetti, Anna; Chang, Sunghyun; Kropivnitskaya, Anna; Nam, Soon-Kwon; Kim, Dong Hee; Kim, Gui Nyun; Kim, Min Suk; Kong, Dae Jung; Lee, Sangeun; Oh, Young Do; Park, Hyangkyu; Sakharov, Alexandre; Son, Dong-Chul; Kim, Tae Jeong; Kim, Jae Yool; Song, Sanghyeon; Choi, Suyong; Gyun, Dooyeon; Hong, Byung-Sik; Jo, Mihee; Kim, Hyunchul; Kim, Yongsun; Lee, Byounghoon; Lee, Kyong Sei; Park, Sung Keun; Roh, Youn; Choi, Minkyoo; Kim, Ji Hyun; Park, Inkyu; Ryu, Geonmo; Ryu, Min Sang; Choi, Young-Il; Choi, Young Kyu; Goh, Junghwan; Kim, Donghyun; Kwon, Eunhyang; Lee, Jongseok; Seo, Hyunkwan; Yu, Intae; Juodagalvis, Andrius; Komaragiri, Jyothsna Rani; Md Ali, Mohd Adli Bin; Castilla-Valdez, Heriberto; De La Cruz-Burelo, Eduard; Heredia-de La Cruz, Ivan; Hernandez-Almada, Alberto; Lopez-Fernandez, Ricardo; Sánchez Hernández, Alberto; Carrillo Moreno, Salvador; Vazquez Valencia, Fabiola; Pedraza, Isabel; Salazar Ibarguen, Humberto Antonio; Casimiro Linares, Edgar; Morelos Pineda, Antonio; Krofcheck, David; Butler, Philip H; Reucroft, Steve; Ahmad, Ashfaq; Ahmad, Muhammad; Hassan, Qamar; Hoorani, Hafeez R; Khalid, Shoaib; Khan, Wajid Ali; Khurshid, Taimoor; Shah, Mehar Ali; Shoaib, Muhammad; Bialkowska, Helena; Bluj, Michal; Boimska, Bożena; Frueboes, Tomasz; Górski, Maciej; Kazana, Malgorzata; Nawrocki, Krzysztof; Romanowska-Rybinska, Katarzyna; Szleper, Michal; Zalewski, Piotr; Brona, Grzegorz; Bunkowski, Karol; Cwiok, Mikolaj; Dominik, Wojciech; Doroba, Krzysztof; Kalinowski, Artur; Konecki, Marcin; Krolikowski, Jan; Misiura, Maciej; Olszewski, Michał; Wolszczak, Weronika; Bargassa, Pedrame; Beirão Da Cruz E Silva, Cristóvão; Faccioli, Pietro; Ferreira Parracho, Pedro Guilherme; Gallinaro, Michele; Lloret Iglesias, Lara; Nguyen, Federico; Rodrigues Antunes, Joao; Seixas, Joao; Varela, Joao; Vischia, Pietro; Afanasiev, Serguei; Bunin, Pavel; Gavrilenko, Mikhail; Golutvin, Igor; Gorbunov, Ilya; Kamenev, Alexey; Karjavin, Vladimir; Konoplyanikov, Viktor; Lanev, Alexander; Malakhov, Alexander; Matveev, Viktor; Moisenz, Petr; Palichik, Vladimir; Perelygin, Victor; Shmatov, Sergey; Skatchkov, Nikolai; Smirnov, Vitaly; Zarubin, Anatoli; Golovtsov, Victor; Ivanov, Yury; Kim, Victor; Levchenko, Petr; Murzin, Victor; Oreshkin, Vadim; Smirnov, Igor; Sulimov, Valentin; Uvarov, Lev; Vavilov, Sergey; Vorobyev, Alexey; Vorobyev, Andrey; Andreev, Yuri; Dermenev, Alexander; Gninenko, Sergei; Golubev, Nikolai; Kirsanov, Mikhail; Krasnikov, Nikolai; Pashenkov, Anatoli; Tlisov, Danila; Toropin, Alexander; Epshteyn, Vladimir; Gavrilov, Vladimir; Lychkovskaya, Natalia; Popov, Vladimir; Safronov, Grigory; Semenov, Sergey; Spiridonov, Alexander; Stolin, Viatcheslav; Vlasov, Evgueni; Zhokin, Alexander; Andreev, Vladimir; Azarkin, Maksim; Dremin, Igor; Kirakosyan, Martin; Leonidov, Andrey; Mesyats, Gennady; Rusakov, Sergey V; Vinogradov, Alexey; Belyaev, Andrey; Boos, Edouard; Dubinin, Mikhail; Dudko, Lev; Ershov, Alexander; Gribushin, Andrey; Klyukhin, Vyacheslav; Kodolova, Olga; Lokhtin, Igor; Obraztsov, Stepan; Petrushanko, Sergey; Savrin, Viktor; Snigirev, Alexander; Azhgirey, Igor; Bayshev, Igor; Bitioukov, Sergei; Kachanov, Vassili; Kalinin, Alexey; Konstantinov, Dmitri; Krychkine, Victor; Petrov, Vladimir; Ryutin, Roman; Sobol, Andrei; Tourtchanovitch, Leonid; Troshin, Sergey; Tyurin, Nikolay; Uzunian, Andrey; Volkov, Alexey; Adzic, Petar; Ekmedzic, Marko; Milosevic, Jovan; Rekovic, Vladimir; Alcaraz Maestre, Juan; Battilana, Carlo; Calvo, Enrique; Cerrada, Marcos; Chamizo Llatas, Maria; Colino, Nicanor; De La Cruz, Begona; Delgado Peris, Antonio; Domínguez Vázquez, Daniel; Escalante Del Valle, Alberto; Fernandez Bedoya, Cristina; Fernández Ramos, Juan Pablo; Flix, Jose; Fouz, Maria Cruz; Garcia-Abia, Pablo; Gonzalez Lopez, Oscar; Goy Lopez, Silvia; Hernandez, Jose M; Josa, Maria Isabel; Navarro De Martino, Eduardo; Pérez-Calero Yzquierdo, Antonio María; Puerta Pelayo, Jesus; Quintario Olmeda, Adrián; Redondo, Ignacio; Romero, Luciano; Senghi Soares, Mara; Albajar, Carmen; de Trocóniz, Jorge F; Missiroli, Marino; Moran, Dermot; Brun, Hugues; Cuevas, Javier; Fernandez Menendez, Javier; Folgueras, Santiago; Gonzalez Caballero, Isidro; Brochero Cifuentes, Javier Andres; Cabrillo, Iban Jose; Calderon, Alicia; Duarte Campderros, Jordi; Fernandez, Marcos; Gomez, Gervasio; Graziano, Alberto; Lopez Virto, Amparo; Marco, Jesus; Marco, Rafael; Martinez Rivero, Celso; Matorras, Francisco; Munoz Sanchez, Francisca Javiela; Piedra Gomez, Jonatan; Rodrigo, Teresa; Rodríguez-Marrero, Ana Yaiza; Ruiz-Jimeno, Alberto; Scodellaro, Luca; Vila, Ivan; Vilar Cortabitarte, Rocio; Abbaneo, Duccio; Auffray, Etiennette; Auzinger, Georg; Bachtis, Michail; Baillon, Paul; Ball, Austin; Barney, David; Benaglia, Andrea; Bendavid, Joshua; Benhabib, Lamia; Benitez, Jose F; Bernet, Colin; Bianchi, Giovanni; Bloch, Philippe; Bocci, Andrea; Bonato, Alessio; Bondu, Olivier; Botta, Cristina; Breuker, Horst; Camporesi, Tiziano; Cerminara, Gianluca; Colafranceschi, Stefano; D'Alfonso, Mariarosaria; D'Enterria, David; Dabrowski, Anne; David Tinoco Mendes, Andre; De Guio, Federico; De Roeck, Albert; De Visscher, Simon; Di Marco, Emanuele; Dobson, Marc; Dordevic, Milos; Dorney, Brian; Dupont-Sagorin, Niels; Elliott-Peisert, Anna; Eugster, Jürg; Franzoni, Giovanni; Funk, Wolfgang; Gigi, Dominique; Gill, Karl; Giordano, Domenico; Girone, Maria; Glege, Frank; Guida, Roberto; Gundacker, Stefan; Guthoff, Moritz; Hammer, Josef; Hansen, Magnus; Harris, Philip; Hegeman, Jeroen; Innocente, Vincenzo; Janot, Patrick; Kousouris, Konstantinos; Krajczar, Krisztian; Lecoq, Paul; Lourenco, Carlos; Magini, Nicolo; Malgeri, Luca; Mannelli, Marcello; Marrouche, Jad; Masetti, Lorenzo; Meijers, Frans; Mersi, Stefano; Meschi, Emilio; Moortgat, Filip; Morovic, Srecko; Mulders, Martijn; Musella, Pasquale; Orsini, Luciano; Pape, Luc; Perez, Emmanuelle; Perrozzi, Luca; Petrilli, Achille; Petrucciani, Giovanni; Pfeiffer, Andreas; Pierini, Maurizio; Pimiä, Martti; Piparo, Danilo; Plagge, Michael; Racz, Attila; Rolandi, Gigi; Rovere, Marco; Sakulin, Hannes; Schäfer, Christoph; Schwick, Christoph; Sharma, Archana; Siegrist, Patrice; Silva, Pedro; Simon, Michal; Sphicas, Paraskevas; Spiga, Daniele; Steggemann, Jan; Stieger, Benjamin; Stoye, Markus; Takahashi, Yuta; Treille, Daniel; Tsirou, Andromachi; Veres, Gabor Istvan; Wardle, Nicholas; Wöhri, Hermine Katharina; Wollny, Heiner; Zeuner, Wolfram Dietrich; Bertl, Willi; Deiters, Konrad; Erdmann, Wolfram; Horisberger, Roland; Ingram, Quentin; Kaestli, Hans-Christian; Kotlinski, Danek; Langenegger, Urs; Renker, Dieter; Rohe, Tilman; Bachmair, Felix; Bäni, Lukas; Bianchini, Lorenzo; Buchmann, Marco-Andrea; Casal, Bruno; Chanon, Nicolas; Dissertori, Günther; Dittmar, Michael; Donegà, Mauro; Dünser, Marc; Eller, Philipp; Grab, Christoph; Hits, Dmitry; Hoss, Jan; Lustermann, Werner; Mangano, Boris; Marini, Andrea Carlo; Martinez Ruiz del Arbol, Pablo; Masciovecchio, Mario; Meister, Daniel; Mohr, Niklas; Nägeli, Christoph; Nessi-Tedaldi, Francesca; Pandolfi, Francesco; Pauss, Felicitas; Peruzzi, Marco; Quittnat, Milena; Rebane, Liis; Rossini, Marco; Starodumov, Andrei; Takahashi, Maiko; Theofilatos, Konstantinos; Wallny, Rainer; Weber, Hannsjoerg Artur; Amsler, Claude; Canelli, Maria Florencia; Chiochia, Vincenzo; De Cosa, Annapaola; Hinzmann, Andreas; Hreus, Tomas; Kilminster, Benjamin; Lange, Clemens; Millan Mejias, Barbara; Ngadiuba, Jennifer; Robmann, Peter; Ronga, Frederic Jean; Taroni, Silvia; Verzetti, Mauro; Yang, Yong; Cardaci, Marco; Chen, Kuan-Hsin; Ferro, Cristina; Kuo, Chia-Ming; Lin, Willis; Lu, Yun-Ju; Volpe, Roberta; Yu, Shin-Shan; Chang, Paoti; Chang, You-Hao; Chang, Yu-Wei; Chao, Yuan; Chen, Kai-Feng; Chen, Po-Hsun; Dietz, Charles; Grundler, Ulysses; Hou, George Wei-Shu; Kao, Kai-Yi; Lei, Yeong-Jyi; Liu, Yueh-Feng; Lu, Rong-Shyang; Majumder, Devdatta; Petrakou, Eleni; Tzeng, Yeng-Ming; Wilken, Rachel; Asavapibhop, Burin; Singh, Gurpreet; Srimanobhas, Norraphat; Suwonjandee, Narumon; Adiguzel, Aytul; Bakirci, Mustafa Numan; Cerci, Salim; Dozen, Candan; Dumanoglu, Isa; Eskut, Eda; Girgis, Semiray; Gokbulut, Gul; Gurpinar, Emine; Hos, Ilknur; Kangal, Evrim Ersin; Kayis Topaksu, Aysel; Onengut, Gulsen; Ozdemir, Kadri; Ozturk, Sertac; Polatoz, Ayse; Sunar Cerci, Deniz; Tali, Bayram; Topakli, Huseyin; Vergili, Mehmet; Akin, Ilina Vasileva; Bilin, Bugra; Bilmis, Selcuk; Gamsizkan, Halil; Karapinar, Guler; Ocalan, Kadir; Sekmen, Sezen; Surat, Ugur Emrah; Yalvac, Metin; Zeyrek, Mehmet; Gülmez, Erhan; Isildak, Bora; Kaya, Mithat; Kaya, Ozlem; Cankocak, Kerem; Vardarlı, Fuat Ilkehan; Levchuk, Leonid; Sorokin, Pavel; Brooke, James John; Clement, Emyr; Cussans, David; Flacher, Henning; Goldstein, Joel; Grimes, Mark; Heath, Greg P; Heath, Helen F; Jacob, Jeson; Kreczko, Lukasz; Lucas, Chris; Meng, Zhaoxia; Newbold, Dave M; Paramesvaran, Sudarshan; Poll, Anthony; Senkin, Sergey; Smith, Vincent J; Williams, Thomas; Bell, Ken W; Belyaev, Alexander; Brew, Christopher; Brown, Robert M; Cockerill, David JA; Coughlan, John A; Harder, Kristian; Harper, Sam; Olaiya, Emmanuel; Petyt, David; Shepherd-Themistocleous, Claire; Thea, Alessandro; Tomalin, Ian R; Womersley, William John; Worm, Steven; Baber, Mark; Bainbridge, Robert; Buchmuller, Oliver; Burton, Darren; Colling, David; Cripps, Nicholas; Cutajar, Michael; Dauncey, Paul; Davies, Gavin; Della Negra, Michel; Dunne, Patrick; Ferguson, William; Fulcher, Jonathan; Futyan, David; Gilbert, Andrew; Hall, Geoffrey; Iles, Gregory; Jarvis, Martyn; Karapostoli, Georgia; Kenzie, Matthew; Lane, Rebecca; Lucas, Robyn; Lyons, Louis; Magnan, Anne-Marie; Malik, Sarah; Mathias, Bryn; Nash, Jordan; Nikitenko, Alexander; Pela, Joao; Pesaresi, Mark; Petridis, Konstantinos; Raymond, David Mark; Rogerson, Samuel; Rose, Andrew; Seez, Christopher; Sharp, Peter; Tapper, Alexander; Vazquez Acosta, Monica; Virdee, Tejinder; Zenz, Seth Conrad; Cole, Joanne; Hobson, Peter R; Khan, Akram; Kyberd, Paul; Leggat, Duncan; Leslie, Dawn; Martin, William; Reid, Ivan; Symonds, Philip; Teodorescu, Liliana; Turner, Mark; Dittmann, Jay; Hatakeyama, Kenichi; Kasmi, Azeddine; Liu, Hongxuan; Scarborough, Tara; Charaf, Otman; Cooper, Seth; Henderson, Conor; Rumerio, Paolo; Avetisyan, Aram; Bose, Tulika; Fantasia, Cory; Lawson, Philip; Richardson, Clint; Rohlf, James; St John, Jason; Sulak, Lawrence; Alimena, Juliette; Berry, Edmund; Bhattacharya, Saptaparna; Christopher, Grant; Cutts, David; Demiragli, Zeynep; Dhingra, Nitish; Ferapontov, Alexey; Garabedian, Alex; Heintz, Ulrich; Kukartsev, Gennadiy; Laird, Edward; Landsberg, Greg; Luk, Michael; Narain, Meenakshi; Segala, Michael; Sinthuprasith, Tutanon; Speer, Thomas; Swanson, Joshua; Breedon, Richard; Breto, Guillermo; Calderon De La Barca Sanchez, Manuel; Chauhan, Sushil; Chertok, Maxwell; Conway, John; Conway, Rylan; Cox, Peter Timothy; Erbacher, Robin; Gardner, Michael; Ko, Winston; Lander, Richard; Miceli, Tia; Mulhearn, Michael; Pellett, Dave; Pilot, Justin; Ricci-Tam, Francesca; Searle, Matthew; Shalhout, Shalhout; Smith, John; Squires, Michael; Stolp, Dustin; Tripathi, Mani; Wilbur, Scott; Yohay, Rachel; Cousins, Robert; Everaerts, Pieter; Farrell, Chris; Hauser, Jay; Ignatenko, Mikhail; Rakness, Gregory; Takasugi, Eric; Valuev, Vyacheslav; Weber, Matthias; Burt, Kira; Clare, Robert; Ellison, John Anthony; Gary, J William; Hanson, Gail; Heilman, Jesse; Ivova Rikova, Mirena; Jandir, Pawandeep; Kennedy, Elizabeth; Lacroix, Florent; Long, Owen Rosser; Luthra, Arun; Malberti, Martina; Nguyen, Harold; Olmedo Negrete, Manuel; Shrinivas, Amithabh; Sumowidagdo, Suharyo; Wimpenny, Stephen; Andrews, Warren; Branson, James G; Cerati, Giuseppe Benedetto; Cittolin, Sergio; D'Agnolo, Raffaele Tito; Evans, David; Holzner, André; Kelley, Ryan; Klein, Daniel; Lebourgeois, Matthew; Letts, James; Macneill, Ian; Olivito, Dominick; Padhi, Sanjay; Palmer, Christopher; Pieri, Marco; Sani, Matteo; Sharma, Vivek; Simon, Sean; Sudano, Elizabeth; Tadel, Matevz; Tu, Yanjun; Vartak, Adish; Welke, Charles; Würthwein, Frank; Yagil, Avraham; Barge, Derek; Bradmiller-Feld, John; Campagnari, Claudio; Danielson, Thomas; Dishaw, Adam; Flowers, Kristen; Franco Sevilla, Manuel; Geffert, Paul; George, Christopher; Golf, Frank; Gouskos, Loukas; Incandela, Joe; Justus, Christopher; Mccoll, Nickolas; Richman, Jeffrey; Stuart, David; To, Wing; West, Christopher; Yoo, Jaehyeok; Apresyan, Artur; Bornheim, Adolf; Bunn, Julian; Chen, Yi; Duarte, Javier; Mott, Alexander; Newman, Harvey B; Pena, Cristian; Rogan, Christopher; Spiropulu, Maria; Timciuc, Vladlen; Vlimant, Jean-Roch; Wilkinson, Richard; Xie, Si; Zhu, Ren-Yuan; Azzolini, Virginia; Calamba, Aristotle; Carlson, Benjamin; Ferguson, Thomas; Iiyama, Yutaro; Paulini, Manfred; Russ, James; Vogel, Helmut; Vorobiev, Igor; Cumalat, John Perry; Ford, William T; Gaz, Alessandro; Luiggi Lopez, Eduardo; Nauenberg, Uriel; Smith, James; Stenson, Kevin; Ulmer, Keith; Wagner, Stephen Robert; Alexander, James; Chatterjee, Avishek; Chu, Jennifer; Dittmer, Susan; Eggert, Nicholas; Mirman, Nathan; Nicolas Kaufman, Gala; Patterson, Juliet Ritchie; Ryd, Anders; Salvati, Emmanuele; Skinnari, Louise; Sun, Werner; Teo, Wee Don; Thom, Julia; Thompson, Joshua; Tucker, Jordan; Weng, Yao; Winstrom, Lucas; Wittich, Peter; Winn, Dave; Abdullin, Salavat; Albrow, Michael; Anderson, Jacob; Apollinari, Giorgio; Bauerdick, Lothar AT; Beretvas, Andrew; Berryhill, Jeffrey; Bhat, Pushpalatha C; Bolla, Gino; Burkett, Kevin; Butler, Joel Nathan; Cheung, Harry; Chlebana, Frank; Cihangir, Selcuk; Elvira, Victor Daniel; Fisk, Ian; Freeman, Jim; Gao, Yanyan; Gottschalk, Erik; Gray, Lindsey; Green, Dan; Grünendahl, Stefan; Gutsche, Oliver; Hanlon, Jim; Hare, Daryl; Harris, Robert M; Hirschauer, James; Hooberman, Benjamin; Jindariani, Sergo; Johnson, Marvin; Joshi, Umesh; Kaadze, Ketino; Klima, Boaz; Kreis, Benjamin; Kwan, Simon; Linacre, Jacob; Lincoln, Don; Lipton, Ron; Liu, Tiehui; Lykken, Joseph; Maeshima, Kaori; Marraffino, John Michael; Martinez Outschoorn, Verena Ingrid; Maruyama, Sho; Mason, David; McBride, Patricia; Merkel, Petra; Mishra, Kalanand; Mrenna, Stephen; Musienko, Yuri; Nahn, Steve; Newman-Holmes, Catherine; O'Dell, Vivian; Prokofyev, Oleg; Sexton-Kennedy, Elizabeth; Sharma, Seema; Soha, Aron; Spalding, William J; Spiegel, Leonard; Taylor, Lucas; Tkaczyk, Slawek; Tran, Nhan Viet; Uplegger, Lorenzo; Vaandering, Eric Wayne; Vidal, Richard; Whitbeck, Andrew; Whitmore, Juliana; Yang, Fan; Acosta, Darin; Avery, Paul; Bortignon, Pierluigi; Bourilkov, Dimitri; Carver, Matthew; Cheng, Tongguang; Curry, David; Das, Souvik; De Gruttola, Michele; Di Giovanni, Gian Piero; Field, Richard D; Fisher, Matthew; Furic, Ivan-Kresimir; Hugon, Justin; Konigsberg, Jacobo; Korytov, Andrey; Kypreos, Theodore; Low, Jia Fu; Matchev, Konstantin; Milenovic, Predrag; Mitselmakher, Guenakh; Muniz, Lana; Rinkevicius, Aurelijus; Shchutska, Lesya; Snowball, Matthew; Sperka, David; Yelton, John; Zakaria, Mohammed; Hewamanage, Samantha; Linn, Stephan; Markowitz, Pete; Martinez, German; Rodriguez, Jorge Luis; Adams, Todd; Askew, Andrew; Bochenek, Joseph; Diamond, Brendan; Haas, Jeff; Hagopian, Sharon; Hagopian, Vasken; Johnson, Kurtis F; Prosper, Harrison; Veeraraghavan, Venkatesh; Weinberg, Marc; Baarmand, Marc M; Hohlmann, Marcus; Kalakhety, Himali; Yumiceva, Francisco; Adams, Mark Raymond; Apanasevich, Leonard; Bazterra, Victor Eduardo; Berry, Douglas; Betts, Russell Richard; Bucinskaite, Inga; Cavanaugh, Richard; Evdokimov, Olga; Gauthier, Lucie; Gerber, Cecilia Elena; Hofman, David Jonathan; Khalatyan, Samvel; Kurt, Pelin; Moon, Dong Ho; O'Brien, Christine; Silkworth, Christopher; Turner, Paul; Varelas, Nikos; Albayrak, Elif Asli; Bilki, Burak; Clarida, Warren; Dilsiz, Kamuran; Duru, Firdevs; Haytmyradov, Maksat; Merlo, Jean-Pierre; Mermerkaya, Hamit; Mestvirishvili, Alexi; Moeller, Anthony; Nachtman, Jane; Ogul, Hasan; Onel, Yasar; Ozok, Ferhat; Penzo, Aldo; Rahmat, Rahmat; Sen, Sercan; Tan, Ping; Tiras, Emrah; Wetzel, James; Yetkin, Taylan; Yi, Kai; Barnett, Bruce Arnold; Blumenfeld, Barry; Bolognesi, Sara; Fehling, David; Gritsan, Andrei; Maksimovic, Petar; Martin, Christopher; Swartz, Morris; Baringer, Philip; Bean, Alice; Benelli, Gabriele; Bruner, Christopher; Kenny III, Raymond Patrick; Malek, Magdalena; Murray, Michael; Noonan, Daniel; Sanders, Stephen; Sekaric, Jadranka; Stringer, Robert; Wang, Quan; Wood, Jeffrey Scott; Barfuss, Anne-Fleur; Chakaberia, Irakli; Ivanov, Andrew; Khalil, Sadia; Makouski, Mikhail; Maravin, Yurii; Saini, Lovedeep Kaur; Shrestha, Shruti; Skhirtladze, Nikoloz; Svintradze, Irakli; Gronberg, Jeffrey; Lange, David; Rebassoo, Finn; Wright, Douglas; Baden, Drew; Belloni, Alberto; Calvert, Brian; Eno, Sarah Catherine; Gomez, Jaime; Hadley, Nicholas John; Kellogg, Richard G; Kolberg, Ted; Lu, Ying; Marionneau, Matthieu; Mignerey, Alice; Pedro, Kevin; Skuja, Andris; Tonjes, Marguerite; Tonwar, Suresh C; Apyan, Aram; Barbieri, Richard; Bauer, Gerry; Busza, Wit; Cali, Ivan Amos; Chan, Matthew; Di Matteo, Leonardo; Dutta, Valentina; Gomez Ceballos, Guillelmo; Goncharov, Maxim; Gulhan, Doga; Klute, Markus; Lai, Yue Shi; Lee, Yen-Jie; Levin, Andrew; Luckey, Paul David; Ma, Teng; Paus, Christoph; Ralph, Duncan; Roland, Christof; Roland, Gunther; Stephans, George; Stöckli, Fabian; Sumorok, Konstanty; Velicanu, Dragos; Veverka, Jan; Wyslouch, Bolek; Yang, Mingming; Zanetti, Marco; Zhukova, Victoria; Dahmes, Bryan; Gude, Alexander; Kao, Shih-Chuan; Klapoetke, Kevin; Kubota, Yuichi; Mans, Jeremy; Pastika, Nathaniel; Rusack, Roger; Singovsky, Alexander; Tambe, Norbert; Turkewitz, Jared; Acosta, John Gabriel; Oliveros, Sandra; Avdeeva, Ekaterina; Bloom, Kenneth; Bose, Suvadeep; Claes, Daniel R; Dominguez, Aaron; Gonzalez Suarez, Rebeca; Keller, Jason; Knowlton, Dan; Kravchenko, Ilya; Lazo-Flores, Jose; Malik, Sudhir; Meier, Frank; Snow, Gregory R; Zvada, Marian; Dolen, James; Godshalk, Andrew; Iashvili, Ia; Kharchilava, Avto; Kumar, Ashish; Rappoccio, Salvatore; Alverson, George; Barberis, Emanuela; Baumgartel, Darin; Chasco, Matthew; Haley, Joseph; Massironi, Andrea; Morse, David Michael; Nash, David; Orimoto, Toyoko; Trocino, Daniele; Wang, Ren-Jie; Wood, Darien; Zhang, Jinzhong; Hahn, Kristan Allan; Kubik, Andrew; Mucia, Nicholas; Odell, Nathaniel; Pollack, Brian; Pozdnyakov, Andrey; Schmitt, Michael Henry; Stoynev, Stoyan; Sung, Kevin; Velasco, Mayda; Won, Steven; Brinkerhoff, Andrew; Chan, Kwok Ming; Drozdetskiy, Alexey; Hildreth, Michael; Jessop, Colin; Karmgard, Daniel John; Kellams, Nathan; Lannon, Kevin; Luo, Wuming; Lynch, Sean; Marinelli, Nancy; Pearson, Tessa; Planer, Michael; Ruchti, Randy; Valls, Nil; Wayne, Mitchell; Wolf, Matthias; Woodard, Anna; Antonelli, Louis; Brinson, Jessica; Bylsma, Ben; Durkin, Lloyd Stanley; Flowers, Sean; Hill, Christopher; Hughes, Richard; Kotov, Khristian; Ling, Ta-Yung; Puigh, Darren; Rodenburg, Marissa; Smith, Geoffrey; Winer, Brian L; Wolfe, Homer; Wulsin, Howard Wells; Driga, Olga; Elmer, Peter; Hebda, Philip; Hunt, Adam; Koay, Sue Ann; Lujan, Paul; Marlow, Daniel; Medvedeva, Tatiana; 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Han, Jiyeon; Harel, Amnon; Khukhunaishvili, Aleko; Petrillo, Gianluca; Vishnevskiy, Dmitry; Ciesielski, Robert; Demortier, Luc; Goulianos, Konstantin; Lungu, Gheorghe; Mesropian, Christina; Arora, Sanjay; Barker, Anthony; Chou, John Paul; Contreras-Campana, Christian; Contreras-Campana, Emmanuel; Duggan, Daniel; Ferencek, Dinko; Gershtein, Yuri; Gray, Richard; Halkiadakis, Eva; Hidas, Dean; Kaplan, Steven; Lath, Amitabh; Panwalkar, Shruti; Park, Michael; Patel, Rishi; Salur, Sevil; Schnetzer, Steve; Somalwar, Sunil; Stone, Robert; Thomas, Scott; Thomassen, Peter; Walker, Matthew; Rose, Keith; Spanier, Stefan; York, Andrew; Bouhali, Othmane; Castaneda Hernandez, Alfredo; Eusebi, Ricardo; Flanagan, Will; Gilmore, Jason; Kamon, Teruki; Khotilovich, Vadim; Krutelyov, Vyacheslav; Montalvo, Roy; Osipenkov, Ilya; Pakhotin, Yuriy; Perloff, Alexx; Roe, Jeffrey; Rose, Anthony; Safonov, Alexei; Sakuma, Tai; Suarez, Indara; Tatarinov, Aysen; Akchurin, Nural; Cowden, Christopher; Damgov, Jordan; Dragoiu, Cosmin; 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Sarangi, Tapas; Savin, Alexander; Smith, Wesley H; Taylor, Devin; Verwilligen, Piet; Vuosalo, Carl; Woods, Nathaniel
2015-05-01
This paper presents a measurement of the inclusive 3-jet production differential cross section at a proton-proton centre-of-mass energy of 7 TeV using data corresponding to an integrated luminosity of 5 fb$^{-1}$ collected with the CMS detector. The analysis is based on the three jets with the highest transverse momenta. The cross section is measured as a function of the invariant mass of the three jets in a range of 445-3270 GeV and in two bins of the maximum rapidity of the jets up to a value of 2. A comparison between the measurement and the prediction from perturbative QCD at next-to-leading order is performed. Within uncertainties, data and theory are in agreement. The sensitivity of the observable to parameters of the theory such as the parton distribution functions of the proton and the strong coupling constant $\\alpha_S$ is studied. A fit to all data points with 3-jet masses larger than 664 GeV gives a value of the strong coupling constant of $\\alpha_S(M_\\mathrm{Z})$ = 0.1171 $\\pm$ 0.0013 (exp) $^{+0...
Energy Technology Data Exchange (ETDEWEB)
Grosche, C. [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik; Pogosyan, G.S. [Joint Inst. of Nuclear Research, Moscow (Russian Federation). Bogoliubov Lab. of Theoretical Physics]|[Guadalajara Univ., Jalisco (Mexico). Dept. de Matematicas CUCEI; Sissakian, A.N. [Joint Inst. of Nuclear Research, Moscow (Russian Federation). Bogoliubov Lab. of Theoretical Physics
2006-08-15
This is the second paper on the path integral approach of superintegrable systems on Darboux spaces, spaces of non-constant curvature. We analyze in the spaces D{sub III} and D{sub IV} five respectively four superintegrable potentials, which were first given by Kalnins et al. We are able to evaluate the path integral in most of the separating coordinate systems, leading to expressions for the Green functions, the discrete and continuous wave-functions, and the discrete energy-spectra. In some cases, however, the discrete spectrum cannot be stated explicitly, because it is determined by a higher order polynomial equation. We show that also the free motion in Darboux space of type III can contain bound states, provided the boundary conditions are appropriate. We state the energy spectrum and the wave-functions, respectively. (orig.)
Brauchler, R.; Cheng, J.; Dietrich, P.; Everett, M.; Johnson, B.; Sauter, M.
2005-12-01
Knowledge about the spatial variations in hydraulic properties plays an important role controlling solute movement in saturated flow systems. Traditional hydrogeological approaches appear to have difficulties providing high resolution parameter estimates. Thus, we have decided to develop an approach coupling the two existing hydraulic tomographic approaches: a) Inversion of the drawdown as a function of time (amplitude inversion) and b) the inversion of travel times of the pressure disturbance. The advantages of hydraulic travel time tomography are its high structural resolution and computational efficiency. However, travel times are primarily controlled by the aquifer diffusivity making it difficult to determine hydraulically conductivity and storage. Amplitude inversion on the other hand is able to determine hydraulic conductivity and storage separately, but the heavy computational burden of the amplitude inversion is often a shortcoming, especially for larger data sets. Our coupled inversion approach was developed and tested using synthetic data sets. The data base of the inversion comprises simulated slug tests, in which the position of the sources (injection ports) isolated with packers, are varied between the tests. The first step was the inversion of several characteristic travel times (e.g. early, intermediate and late travel times) in order to determine the diffusivity distribution. Secondly, the resulting diffusivity distributions were classified into homogeneous groups in order to differentiate between hydrogeological units characterized by a significant diffusivity contrast. The classification was performed by using multivariate statistics. With a numerical flow model and an automatic parameter estimator the amplitude inversion was performed in a final step. The classified diffusivity distribution is an excellent starting model for the amplitude inversion and allows to reduce strongly the calculation time. The final amplitude inversion overcomes
Guo, Bao-Zhu; Liu, Jun-Jun; AL-Fhaid, A. S.; Younas, Arshad Mahmood M.; Asiri, Asim
2015-08-01
We consider stabilisation for a linear ordinary differential equation system with input dynamics governed by a heat equation, subject to boundary control matched disturbance. The active disturbance rejection control approach is applied to estimate, in real time, the disturbance with both constant high gain and time-varying high gain. The disturbance is cancelled in the feedback loop. The closed-loop systems with constant high gain and time-varying high gain are shown, respectively, to be practically stable and asymptotically stable.
Yáñez, Manuel; Mó, Otilia; Alkorta, Ibon; Del Bene, Janet E
2008-11-11
The structures and bonding of a series of five-membered rings with BN bonds CxNyBzH5 (x + y + z = 5) and their most stable deprotonated anions CxNyBzH4(-) as well as anionic rings CxNyBzH5(-) have been investigated at the MP2/6-311++G(d,p) level of theory. The great majority of these rings present BN bond orders close to that found in borazine, suggesting that there is substantial electron delocalization in these rings. This observation is also supported by both NBO and ELF analyses. Ab initio equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) calculations have also been performed to obtain the (15)N-(11)B and (1)H-(11)B spin-spin coupling constants. For neutral systems, the former range from -10 to -35 Hz, thereby bracketing the value of (1)J(B-N) for borazine, which is -29 Hz. (1)J(B-N) spans an even greater range in the anions, from -3 to -36 Hz. The absolute value of (1)J(B-N) decreases upon deprotonation if coupling involves the deprotonated nitrogen or a boron atom bonded to the deprotonated N. (1)J(B-H) always decreases upon nitrogen deprotonation.
Institute of Scientific and Technical Information of China (English)
LIU Yu-Xin; CHAO Jing-Yi; CHANG Lei; YUAN Wei
2005-01-01
@@ With the Dyson-Schwinger equation formalism at finite chemical potential, we study the density dependence of the mass and decay constant of pion in nuclear matter. The calculated results indicate that both the mass and the decay constant remain almost constant at small chemical potential. As the chemical potential gets quite large, the decay constant increases and the mass decreases with the increasing of the chemical potential, and both of them vanish suddenly as a critical value is reached.
Bossa, Guilherme Volpe; Fahr, Alfred; Pereira de Souza, Tereza
2014-04-17
The determination of pK values of amino acid residues as a function of temperature and ionic concentration is crucial to understanding the dynamics of various biological processes such as adsorption of peptides and their interactions with active sites of enzymes. In this study we developed a mean-field model to calculate the position-dependent dielectric constants of ionizable groups and the mean electrostatic potential on the surface. Such potential, which takes into account the contributions exerted by neighboring groups and ions in solution, is responsible for the fine-tuning of the pK value of each residue. The proposed model was applied to the amino acids Asp, Glu, Lys, His, Tyr, and Cys, and since the results were consistent with experimentally obtained values, the model was extended and applied to computation of pK values of Gly and Ala pentapeptides and of ionizable residues of the enzyme staphylococcal nuclease (SNase). In this latter case, we used an approach similar to a first-neighbors approximation, and the results turned out to be in good agreement with previously reported data when considering only the interactions of charged groups located at distances of maximally 20 Å. These considerations and the little computational cost involved turn the suggested approach into a promising tool for the modeling of force fields in computational simulations.
Institute of Scientific and Technical Information of China (English)
Xiao Fang-Hong; Guo Shao-Hua; Hu Yuan-Tai
2006-01-01
An information-theoretic measure is introduced for evaluating the dynamical coupling of spatiotemporally chaotic signals produced by extended systems. The measure of the one-way coupled map lattices and the one-dimensional,homogeneous, diffusively coupled map lattices is computed with the symbolic analysis method. The numerical results show that the information measure is applicable to determining the dynamical coupling between two directly coupled or indirectly coupled chaotic signals.
Afonin, Andrei V; Ushakov, Igor A; Vashchenko, Alexander V; Kondrashov, Evgeniy V; Rulev, Alexander Yu
2010-09-01
In the series of diaminoenones, large high-frequency shifts of the (1)H NMR of the N-H group in the cis-position relative to the carbonyl group suggests strong N-H...O intramolecular hydrogen bonding comprising a six-membered chelate ring. The N-H...O hydrogen bond causes an increase of the (1)J(N,H) coupling constant by 2-4 Hz and high-frequency shift of the (15)N signal by 9-10 ppm despite of the lengthening of the relevant N-H bond. These experimental trends are substantiated by gauge-independent atomic orbital and density functional theory calculations of the shielding and coupling constants in the 3,3-bis(isopropylamino)-1-(aryl)prop-2-en-1-one (12) for conformations with the Z- and E-orientations of the carbonyl group relative to the N-H group. The effects of the N-H...O hydrogen-bond on the NMR parameters are analyzed with the atoms-in-molecules (AIM) and natural bond orbital (NBO) methods. The AIM method indicates a weakening of the N-H...O hydrogen bond as compared with that of 1,1-di(pyrrol-2-yl)-2-formylethene (13) where N-H...O hydrogen bridge establishes a seven-membered chelate ring, and the corresponding (1)J(N,H) coupling constant decreases. The NBO method reveals that the LP(O) --> sigma*(N-H) hyperconjugative interaction is weakened on going from the six-membered chelate ring to the seven-membered one due to a more bent hydrogen bond in the former case. A dominating effect of the N-H bond rehybridization, owing to an electrostatic term in the hydrogen bonding, seems to provide an increase of the (1)J(N,H) value as a consequence of the N-H...O hydrogen bonding in the studied diaminoenones. 2010 John Wiley & Sons, Ltd.
Directory of Open Access Journals (Sweden)
Francisco P. dos Santos
2007-01-01
Full Text Available The objective of this work was to determine the influence of hyperconjugative interactions on the ¹J CH coupling constant for hexamethylenetetramine (1 and adamantane (2. For this end, theoretical and experimental ¹J CH were obtained and hyperconjugative interactions were investigated using NBO. It was observed, theoretically and experimentally, that ¹J CH in 1 is 20 Hz larger than in 2, mainly due to the nN®s*C-H hyperconjugative interaction. This interaction occurs only in 1, with an energy of 9.30 kcal mol-1. It increases the s-character of the carbon atom in the C-H bond and the occupancy of the sigma*C-H orbital in (1.
Plasmon-coupled resonance energy transfer: A real-time electrodynamics approach.
Ding, Wendu; Hsu, Liang-Yan; Schatz, George C
2017-02-14
This paper presents a new real-time electrodynamics approach for determining the rate of resonance energy transfer (RET) between two molecules in the presence of plasmonic or other nanostructures (inhomogeneous absorbing and dispersive media). In this approach to plasmon-coupled resonance energy transfer (PC-RET), we develop a classical electrodynamics expression for the energy transfer matrix element which is evaluated using the finite-difference time-domain (FDTD) method to solve Maxwell's equations for the electric field generated by the molecular donor and evaluated at the position of the molecular acceptor. We demonstrate that this approach yields RET rates in homogeneous media that are in precise agreement with analytical theory based on quantum electrodynamics (QED). In the presence of gold nanoparticles, our theory shows that the long-range decay of the RET rates can be significantly modified by plasmon excitation, with rates increased by as much as a factor of 10(6) leading to energy transfer rates over hundreds of nm that are comparable to that over tens of nm in the absence of the nanoparticles. These promising results suggest important future applications of the PC-RET in areas involving light harvesting or sensing, where energy transfer processes involving inhomogeneous absorbing and dispersive media are commonplace.
Kaur, Anterpreet
2017-01-01
A measurement of inclusive multijet event cross sections is presented from proton-proton collisions recorded at 8 TeV with the CMS detector and corresponding to an integrated luminosity of 19.7/fb. Jets are reconstructed with the anti-kt clustering algorithm for a jet size parameter R=0.7 in a phase space region ranging up to jet transverse momenta pT of 2.0 TeV and rapidity of IyI lt 2.5. The inclusive 2-jet and 3-jet event cross sections are measured as a function of the average pT of the two leading jets. The results are compared to fixed-order predictions of perturbative QCD and to simulations using various Monte Carlo event generators including parton showers, hadronisation, and multiparton interactions. A fit of the strong coupling constant is performed with the ratio of the 3-jet over 2-jet event cross section.
Fowler, P. W.; Peebles, S. A.; Legon, A. C.; Sadlej, A. J.
1996-07-01
The generalised polarisabilities describing the response to an applied field of the electric field gradients at the nuclei of BrCl are calculated ab initio using the correlated CCSD(T) method with relativistic corrections estimated by the Douglas-Kroll 'no-pair' model. The magnitudes of 86.9 and 42.3 α0-1 for the electric field derivatives of the gradients at Br and Cl include substantial and opposing correlation and relativistic corrections amounting to -12% and -16% of the respective non-relativistic self-consistent-field values. Relevance of the calculations to the Townes-Dailey model of the measured nuclear quadrupole coupling constants of complexes B ⋯ BrCl of BrCl with a base B is discussed.
An Empirical Approach for Estimating Stress-Coupling Lengths for Marine-Terminating Glaciers
Directory of Open Access Journals (Sweden)
Ellyn Mary Enderlin
2016-12-01
Full Text Available Variability in the dynamic behavior of marine-terminating glaciers is poorly understood, despite an increase in the abundance and resolution of observations. When paired with ice thicknesses, surface velocities can be used to quantify the dynamic redistribution of stresses in response to environmental perturbations through computation of the glacier force balance. However, because the force balance is not purely local, force balance calculations must be performed at the spatial scale over which stresses are transferred within glacier ice, or the stress-coupling length (SCL. Here we present a new empirical method to estimate the SCL for marine-terminating glaciers using high-resolution observations. We use the empirically-determined periodicity in resistive stress oscillations as a proxy for the SCL. Application of our empirical method to two well-studied tidewater glaciers (Helheim Glacier, SE Greenland, and Columbia Glacier, Alaska, USA demonstrates that SCL estimates obtained using this approach are consistent with theory (i.e., can be parameterized as a function of the ice thickness and with prior, independent SCL estimates. In order to accurately resolve stress variations, we suggest that similar empirical stress-coupling parameterizations be employed in future analyses of glacier dynamics.
Bird impact at aircraft structure - Damage analysis using Coupled Euler Lagrangian Approach
Smojver, I.; Ivancevic, D.
2010-06-01
Numerical bird strike damage prediction procedure has been applied on the very detailed large airplane secondary structure consisting of sandwich, composite and metallic structural items. The impacted inboard flap finite element model is modelled using 3D, shell and continuum shell elements, coupled with appropriate kinematic constraints. The bird has been modelled using Coupled Euler Lagrangian approach, in order to avoid the numerical difficulties connected with mesh distortion. Various failure modes, such as Carbon Fibre Reinforced Plastics (CFRP) face layer rupture, failure of composite matrix, damage initiation / evolution in the sandwich structure Nomex core and elastoplastic failure of a metallic structure have been investigated. Besides, general contact has been applied as to efficiently capture the contact between Eulerian bird material and the structure, as well as large deformations of the different structural components. Compared to the classic Lagrangian modelling of the bird, the analysis has proven to be more stable, and the results, such as damage areas, physically more realistic. The impact has been applied in the area that is the most probably subjected to the impact damage during exploitation.
General model of wood in typical coupled tasks. Part I. – Phenomenological approach
Directory of Open Access Journals (Sweden)
Petr Koňas
2008-01-01
Full Text Available The main aim of this work is focused on FE modeling of wood structure. This task is conditioned mainly by different organized structures/regions (tissues, anomalies... and leads to homogenization process of multiphysics declaration of common scientific and engineering problems. The crucial role in this paper is played by derivation of coefficient form of general PDE which is solvable by nowadays numerical solvers. Generality of supposed model is given by wide range of coupled physical fields included in the model. Used approach summarizes and brings together models for various fields of matter and energy common in wood material in wood drying process, but is also suitable for a lot of different tasks of similar materials. Namely microwave drying of wood with orthotropic, visco-elastic material properties together with time, moisture and temperature dependency of structural strains by modified mechanical properties were included. Specific matrixes of elasticity for individual fields were derived. Thermal field in wood was described by conduction type of spreading. Coupling of physical fields is based on diffusive character of temperature, moisture, static pressure fields movement.
Energy Technology Data Exchange (ETDEWEB)
Feller, David, E-mail: dfeller@owt.com; Peterson, Kirk A. [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States); Davidson, Ernest R. [Department of Chemistry, University of Washington, Seattle, Washington 98195-1700 (United States)
2014-09-14
A systematic sequence of configuration interaction and coupled cluster calculations were used to describe selected low-lying singlet and triplet vertically excited states of ethylene with the goal of approaching the all electron, full configuration interaction/complete basis set limit. Included among these is the notoriously difficult, mixed valence/Rydberg {sup 1}B{sub 1u} V state. Techniques included complete active space and iterative natural orbital configuration interaction with large reference spaces which led to variational spaces of 1.8 × 10{sup 9} parameters. Care was taken to avoid unintentionally biasing the results due to the widely recognized sensitivity of the V state to the details of the calculation. The lowest vertical and adiabatic ionization potentials to the {sup 2}B{sub 3u} and {sup 2}B{sub 3} states were also determined. In addition, the heat of formation of twisted ethylene {sup 3}A{sub 1} was obtained from large basis set coupled cluster theory calculations including corrections for core/valence, scalar relativistic and higher order correlation recovery.
Directory of Open Access Journals (Sweden)
Ian S.O. Pimienta
2002-05-01
Full Text Available Abstract: A new approach to the many-electron correlation problem, termed the method of moments of coupled-cluster equations (MMCC, is further developed and tested. The main idea of the MMCC theory is that of the noniterative energy corrections which, when added to the energies obtained in the standard coupled-cluster calculations, recover the exact (full configuration interaction energy. The MMCC approximations require that a guess is provided for the electronic wave function of interest. The idea of using simple estimates of the wave function, provided by the inexpensive configuration interaction (CI methods employing small sets of active orbitals to define higherÃ¢Â€Â“thanÃ¢Â€Â“double excitations, is tested in this work. The CI-corrected MMCC methods are used to study the single bond breaking in HF and the simultaneous breaking of both OÃ¢Â€Â“H bonds in H2O.
Energy Technology Data Exchange (ETDEWEB)
Saxena, Sanjeev, E-mail: san_bpl@yahoo.co [Advanced Materials and Processes Research Institute (AMPRI), CSIR Concern, Hoshangabad Road, Bhopal 462026 (India); Ramakrishnan, N. [Advanced Materials and Processes Research Institute (AMPRI), CSIR Concern, Hoshangabad Road, Bhopal 462026 (India); Chouhan, J.S. [Civil Engineering Department, Samrat Ashok Technological Institute, Vidisha (India)
2010-04-15
The present study demonstrates the numerical prediction of experimental specimen J-R curve using Gurson-Tvergaard-Needleman phenomenologically based material model. The predicted specimen J-R curve is used to determine the geometric independent initiation fracture toughness (J{sub SZWc}) value that compares well with experimental result. Using the experimentally determined and numerically predicted J{sub SZWc} values and specimen J-R curves, the accuracy of predicting the fracture behaviour of the cracked component is judged. Thus the present study proposed a coupled phenomenological and fracture mechanics approach to predict the crack initiation and instability stages in cracked piping components using numerically predicted specimen J-R curve obtained from tensile specimens testing data.
DEFF Research Database (Denmark)
Ben Bouallègue, Zied; Heppelmann, Tobias; Theis, Susanne E.
2015-01-01
Probabilistic forecasts in the form of ensemble of scenarios are required for complex decision making processes. Ensemble forecasting systems provide such products but the spatio-temporal structures of the forecast uncertainty is lost when statistical calibration of the ensemble forecasts...... is applied for each lead time and location independently. Non-parametric approaches allow the reconstruction of spatio-temporal joint probability distributions at a low computational cost.For example, the ensemble copula coupling (ECC) method consists in rebuilding the multivariate aspect of the forecast...... from the original ensemble forecasts. Based on the assumption of error stationarity, parametric methods aim to fully describe the forecast dependence structures. In this study, the concept of ECC is combined with past data statistics in order to account for the autocorrelation of the forecast error...
DEFF Research Database (Denmark)
Ben Bouallègue, Zied; Heppelmann, Tobias; Theis, Susanne E.
2016-01-01
Probabilistic forecasts in the form of ensemble of scenarios are required for complex decision making processes. Ensemble forecasting systems provide such products but the spatio-temporal structures of the forecast uncertainty is lost when statistical calibration of the ensemble forecasts...... is applied for each lead time and location independently. Non-parametric approaches allow the reconstruction of spatio-temporal joint probability distributions at a low computational cost. For example, the ensemble copula coupling (ECC) method rebuilds the multivariate aspect of the forecast from...... the original ensemble forecasts. Based on the assumption of error stationarity, parametric methods aim to fully describe the forecast dependence structures. In this study, the concept of ECC is combined with past data statistics in order to account for the autocorrelation of the forecast error. The new...
Photoionization of few electron systems with a hybrid Coupled Channels approach
Majety, Vinay Pramod; Scrinzi, Armin
2014-01-01
We present the hybrid anti-symmetrized coupled channels method for the calculation of fully differential photo-electron spectra of multi-electron atoms and small molecules interacting with strong laser fields. The method unites quantum chemical few-body electronic structure with strong-field dynamics by solving the time dependent Schr\\"odinger equation in a fully anti-symmetrized basis composed of multi-electron states from quantum chemistry and a one-electron numerical basis. Photoelectron spectra are obtained via the time dependent surface flux (tSURFF) method. Performance and accuracy of the approach are demonstrated for spectra from the helium and berryllium atoms and the hydrogen molecule in linearly polarized laser fields at wavelength from 21 nm to 400 nm. At long wavelengths, helium and the hydrogen molecule at equilibrium inter-nuclear distance can be approximated as single channel systems whereas beryllium needs a multi-channel description.
Collevatti, Rosane G; Terribile, Levi Carina; Lima-Ribeiro, Matheus S; Nabout, João C; de Oliveira, Guilherme; Rangel, Thiago F; Rabelo, Suelen G; Diniz-Filho, Jose A F
2012-12-01
We investigated here the demographical history of Tabebuia impetiginosa (Bignoniaceae) to understand the dynamics of the disjunct geographical distribution of South American seasonally dry forests (SDFs), based on coupling an ensemble approach encompassing hindcasting species distribution modelling and statistical phylogeographical analysis. We sampled 17 populations (280 individuals) in central Brazil and analysed the polymorphisms at chloroplast (trnS-trnG, psbA-trnH, and ycf6-trnC intergenic spacers) and nuclear (ITS nrDNA) genomes. Phylogenetic analyses based on median-joining network showed no haplotype sharing among population but strong evidence of incomplete lineage sorting. Coalescent analyses showed historical constant populations size, negligible gene flow among populations, and an ancient time to most recent common ancestor dated from ~4.7 ± 1.1 Myr BP. Most divergences dated from the Lower Pleistocene, and no signal of important population size reduction was found in coalescent tree and tests of demographical expansion. Demographical scenarios were built based on past geographical range dynamic models, using two a priori biogeographical hypotheses ('Pleistocene Arc' and 'Amazonian SDF expansion') and on two additional hypotheses suggested by the palaeodistribution modelling built with several algorithms for distribution modelling and palaeoclimatic data. The simulation of these demographical scenarios showed that the pattern of diversity found so far for T. impetiginosa is in consonance with a palaeodistribution expansion during the last glacial maximum (LGM, 21 kyr BP), strongly suggesting that the current disjunct distribution of T. impetiginosa in SDFs may represent a climatic relict of a once more wide distribution.
Kharga, Digvijay; Tajima, Hiroyuki; van Wyk, Pieter; Inotani, Daisuke; Ohashi, Yoji
2017-07-01
We theoretically investigate normal-state properties of a unitary Bose-Fermi mixture. Including strong hetero-pairing fluctuations, we evaluate the Bose and Fermi chemical potential, internal energy, pressure, entropy, as well as specific heat at constant volume CV, within the framework of a combined strong-coupling theory with exact thermodynamic identities. We show that hetero-pairing fluctuations at the unitarity cause non-monotonic temperature dependence of CV, being qualitatively different from the monotonic behavior of this quantity in the weak- and strong-coupling limit. On the other hand, such an anomalous behavior is not seen in the other quantities. Our results indicate that the specific heat CV, which has recently become observable in cold atom physics, is a useful quantity for understanding strong-coupling aspects of this quantum system.
Lacivita, Valentina; Rérat, Michel; Kirtman, Bernard; Ferrero, Mauro; Orlando, Roberto; Dovesi, Roberto
2009-11-01
The high-frequency dielectric ɛ and the first nonlinear electric susceptibility χ(2) tensors of crystalline potassium dihydrogen phosphate (KH2PO4) are calculated by using the coupled perturbed Hartree-Fock and Kohn-Sham methods as implemented in the CRYSTAL code. The effect of basis sets of increasing size on ɛ and χ(2) is explored. Five different levels of theory, namely, local-density approximation, generalized gradient approximation (PBE), hybrids (B3LYP and PBE0), and HF are compared using the experimental and theoretical structures corresponding not only to the tetragonal geometry I4d2 at room temperature but also to the orthorhombic phase Fdd2 at low temperature. Comparison between the two phases and their optical behavior is made. The calculated results for the tetragonal phase are in good agreement with the experimental data.
Energy Technology Data Exchange (ETDEWEB)
Manoli, Gabriele, E-mail: manoli@dmsa.unipd.it [Department of Mathematics, University of Padova, Via Trieste 63, 35121 Padova (Italy); Nicholas School of the Environment, Duke University, Durham, NC 27708 (United States); Rossi, Matteo [Department of Geosciences, University of Padova, Via Gradenigo 6, 35131 Padova (Italy); Pasetto, Damiano [Department of Mathematics, University of Padova, Via Trieste 63, 35121 Padova (Italy); Deiana, Rita [Dipartimento dei Beni Culturali, University of Padova, Piazza Capitaniato 7, 35139 Padova (Italy); Ferraris, Stefano [Interuniversity Department of Regional and Urban Studies and Planning, Politecnico and University of Torino, Viale Mattioli 39, 10125 Torino (Italy); Cassiani, Giorgio [Department of Geosciences, University of Padova, Via Gradenigo 6, 35131 Padova (Italy); Putti, Mario [Department of Mathematics, University of Padova, Via Trieste 63, 35121 Padova (Italy)
2015-02-15
The modeling of unsaturated groundwater flow is affected by a high degree of uncertainty related to both measurement and model errors. Geophysical methods such as Electrical Resistivity Tomography (ERT) can provide useful indirect information on the hydrological processes occurring in the vadose zone. In this paper, we propose and test an iterated particle filter method to solve the coupled hydrogeophysical inverse problem. We focus on an infiltration test monitored by time-lapse ERT and modeled using Richards equation. The goal is to identify hydrological model parameters from ERT electrical potential measurements. Traditional uncoupled inversion relies on the solution of two sequential inverse problems, the first one applied to the ERT measurements, the second one to Richards equation. This approach does not ensure an accurate quantitative description of the physical state, typically violating mass balance. To avoid one of these two inversions and incorporate in the process more physical simulation constraints, we cast the problem within the framework of a SIR (Sequential Importance Resampling) data assimilation approach that uses a Richards equation solver to model the hydrological dynamics and a forward ERT simulator combined with Archie's law to serve as measurement model. ERT observations are then used to update the state of the system as well as to estimate the model parameters and their posterior distribution. The limitations of the traditional sequential Bayesian approach are investigated and an innovative iterative approach is proposed to estimate the model parameters with high accuracy. The numerical properties of the developed algorithm are verified on both homogeneous and heterogeneous synthetic test cases based on a real-world field experiment.
Variation of the fine structure constant
Lipovka, Anton A
2016-01-01
In present paper we evaluate the fine structure constant variation which should take place as the Universe is expanded and its curvature is changed adiabatically. This changing of the fine structure constant is attributed to the energy lost by physical system (consist of baryonic component and electromagnetic field) due to expansion of our Universe. Obtained ratio (d alpha)/alpha = 1. 10{-18} (per second) is only five times smaller than actually reported experimental limit on this value. For this reason this variation can probably be measured within a couple of years. To argue the correctness of our approach we calculate the Planck constant as adiabatic invariant of electromagnetic field, from geometry of our Universe in the framework of the pseudo- Riemannian geometry. Finally we discuss the double clock experiment based on Al+ and Hg+ clocks carried out by T. Rosenband et al. (Science 2008). We show that in this particular case there is an error in method and this way the fine structure constant variation c...
Tagusari, Junta; Matsui, Toshihito
2016-03-25
Chronic sleep disturbance induced by traffic noise is considered to cause environmental sleep disorder, which increases the risk of cardiovascular disease, stroke, diabetes and other stress-related diseases. However, noise indices for the evaluation of sleep disturbance are not based on the neurophysiological process of awakening regulated by the brainstem. In this study, through the neurophysiological approach, we attempted (1) to investigate the thresholds of awakening due to external stimuli in the brainstem; (2) to evaluate the dynamic characteristics in the brainstem and (3) to verify the validity of existing noise indices. Using the mathematical Phillips-Robinson model, we obtained thresholds of awakening in the brainstem for different durations of external stimuli. The analysis revealed that the brainstem seemed insensitive to short stimuli and that the response to external stimuli in the brainstem could be approximated by a first-order lag system with a time constant of 10-100 s. These results suggest that the brainstem did not integrate sound energy as external stimuli, but neuroelectrical signals from auditory nerve. To understand the awakening risk accumulated in the brainstem, we introduced a new concept of "awakening potential" instead of sound energy.
Nguyen Lan, Tran; Kurashige, Yuki; Yanai, Takeshi
2015-01-13
We have developed a new computational scheme for high-accuracy prediction of the isotropic hyperfine coupling constant (HFCC) of heavy molecules, accounting for the high-level electron correlation effects, as well as the scalar-relativistic effects. For electron correlation, we employed the ab initio density matrix renormalization group (DMRG) method in conjunction with a complete active space model. The orbital-optimization procedure was employed to obtain the optimized orbitals required for accurately determining the isotropic HFCC. For the scalar-relativistic effects, we initially derived and implemented the Douglas-Kroll-Hess (DKH) hyperfine coupling operators up to the third order (DKH3) by using the direct transformation scheme. A set of 4d transition-metal radicals consisting of Ag atom, PdH, and RhH2 were chosen as test cases. Good agreement between the isotropic HFCC values obtained from DMRG/DKH3 and experiment was archived. Because there are no available gas-phase values for PdH and RhH2 radicals in the literature, the results from the present high-level theory may serve as benchmark data.
Different coupled atmosphere-recharge oscillator Low Order Models for ENSO: a projection approach.
Bianucci, Marco; Mannella, Riccardo; Merlino, Silvia; Olivieri, Andrea
2016-04-01
El Ninõ-Southern Oscillation (ENSO) is a large scale geophysical phenomenon where, according to the celebrated recharge oscillator model (ROM), the Ocean slow variables given by the East Pacific Sea Surface Temperature (SST) and the average thermocline depth (h), interact with some fast "irrelevant" ones, representing mostly the atmosphere (the westerly wind burst and the Madden-Julian Oscillation). The fast variables are usually inserted in the model as an external stochastic forcing. In a recent work (M. Bianucci, "Analytical probability density function for the statistics of the ENSO phenomenon: asymmetry and power law tail" Geophysical Research Letters, under press) the author, using a projection approach applied to general deterministic coupled systems, gives a physically reasonable explanation for the use of stochastic models for mimicking the apparent random features of the ENSO phenomenon. Moreover, in the same paper, assuming that the interaction between the ROM and the fast atmosphere is of multiplicative type, i.e., it depends on the SST variable, an analytical expression for the equilibrium density function of the anomaly SST is obtained. This expression fits well the data from observations, reproducing the asymmetry and the power law tail of the histograms of the NINÕ3 index. Here, using the same theoretical approach, we consider and discuss different kind of interactions between the ROM and the other perturbing variables, and we take into account also non linear ROM as a low order model for ENSO. The theoretical and numerical results are then compared with data from observations.
The Kalman filter approach to inductively coupled plasma atomic emission spectrometry
Van Veen, E. H.; Bosch, S.; De Loos-Vollebregt, M. T. C.
1994-07-01
This article is an electronic publication in Spectrochimica Acta Electronica (SAE), the electronic section of Spectrochimica Acta Part B (SAB). The hardcopy text, comprising the main article and two appendices, is accompanied by a disk containing the compiled program, a reference manual and data files. The work deals with data handling in inductively coupled plasma atomic emission spectrometry (ICP-AES). With this technique, the analyte signal is superimposed on a background signal. When separating the signals by manual or automated three-point background correction, there are many instances in which the data reduction fails. Based on scans recorded in a fast-scanning mode and on a library of pure-component scans, the Kaiman filter approach models the emission in the spectral window (about 100 pm) of the analyte and mathematically solves the problem of background correction. By using a criterion-based algorithm to correct for optical instability, the uncertainty in the determination of the interferent line signal is eliminated. Therefore, the present filter implementation yields more accurate and precise results, especially in the case of line overlap. The Kalman filter Approach to Atomic Spectrometry (KAAS) software automatically processes Perkin-Elmer Plasma 1000/2000 text files, but can also handle ASCII data files. Practical and comprehensive examples are given to evoke the "Kalman filter feeling" in the crucial step of creating the emission model.
Energy Technology Data Exchange (ETDEWEB)
Gromov, E. V. [Theoretical Chemistry, Institute of Physical Chemistry, University of Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany); Laboratory of Quantum Chemistry, Computer Center, Irkutsk State University, K. Marks 1, 664003 Irkutsk (Russian Federation); Reddy, V. Sivaranjana; Köppel, H. [Theoretical Chemistry, Institute of Physical Chemistry, University of Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany); Gatti, F. [CTMM, Institut Charles Gerhardt, UMR 5253, CC 1501, Université Montpellier II, 34095 Montpellier, Cedex 05 (France)
2013-12-21
A new general framework for treating the dynamics on intersecting multidimensional potential energy surfaces is presented. It rests on a sub-division of the nuclear coordinates into different classes, one of primary importance with large-amplitude displacements during the process of interest and another one with smaller displacements, thus permitting a more approximate description. The latter are treated within the well-known linear + quadratic vibronic coupling scheme, where, however, the expansion “coefficients” are general functions of the “primary” coordinates. This may be augmented by an effective-mode approach for further degrees of freedom acting as an environment for the dynamics of the original modes. Following the general considerations, the approach is applied to the nonadiabatic photodynamics of furan and is shown to allow for an eight-dimensional quantum treatment, of higher dimension than was possible so far. The influence of the various degrees of freedom on the dynamics and lifetime of furan due to nonadiabatic ring-opening is discussed.
Coupled human and natural systems approach to wildlife research and conservation
Directory of Open Access Journals (Sweden)
Neil H. Carter
2014-09-01
Full Text Available Conserving wildlife while simultaneously meeting the resource needs of a growing human population is a major sustainability challenge. As such, using combined social and environmental perspectives to understand how people and wildlife are interlinked, together with the mechanisms that may weaken or strengthen those linkages, is of utmost importance. However, such integrated information is lacking. To help fill this information gap, we describe an integrated coupled human and natural systems (CHANS approach for analyzing the patterns, causes, and consequences of changes in wildlife population and habitat, human population and land use, and their interactions. Using this approach, we synthesize research in two sites, Wolong Nature Reserve in China and Chitwan National Park in Nepal, to explicate key relationships between people and two globally endangered wildlife conservation icons, the giant panda and the Bengal tiger. This synthesis reveals that local resident characteristics such as household socioeconomics and demography, as well as community-level attributes such as resource management organizations, affect wildlife and their habitats in complex and even countervailing ways. Human impacts on wildlife and their habitats are in turn modifying the suite of ecosystem services that they provide to local residents in both sites, including access to forest products and cultural values. These interactions are further complicated by human and natural disturbance (e.g., civil wars, earthquakes, feedbacks (including policies, and telecouplings (socioeconomic and environmental interactions over distances that increasingly link the focal systems with other distant systems. We highlight several important implications of using a CHANS approach for wildlife research and conservation that is useful not only in China and Nepal but in many other places around the world facing similar challenges.
Ab initio calculation of the NMR shielding constants for histamine
Mazurek, A. P.; Dobrowolski, J. Cz.; Sadlej, J.
1997-12-01
The gage-independent atomic orbital (GIAO) approach is used within the coupled Hartree-Fock approximation to compute the 1H, 13C and 15N NMR shielding constants in two tautomeric forms of both the histamine molecule and its protonated form. An analysis of the results shows that the protonation on the end of the chain changes its nitrogen shielding constants of the pyridine and pyrrole type. These changes are much higher for the N(3)-H than for the N(1)-H tautomer.
Directory of Open Access Journals (Sweden)
T. Raatikainen
2012-01-01
Full Text Available This paper presents an approach to study droplet activation kinetics from measurements of CCN activity by the Continuous Flow Streamwise Thermal Gradient CCN Chamber (CFSTGC and a comprehensive model of the instrument and droplet growth. The model is evaluated against a series of experiments with ammonium sulfate calibration aerosol. Observed and model predicted droplet sizes are in excellent agreement for a water vapor uptake coefficient ~0.2, which is consistent with theoretical expectations. The model calculations can be considerably accelerated without significant loss of accuracy by assuming simplified instrument geometry and constant parabolic flow velocity profiles. With these assumptions, the model can be applied to large experimental data sets (to infer kinetic growth parameters while fully accounting for water vapor depletion effects and changes in instrument operation parameters such as the column temperature, flow rates, sheath and sample flow relative humidities, and pressure. When the effects of instrument operation parameters, water vapor depletion and equilibrium dry particle properties on droplet size are accounted for, the remaining variations in droplet size are most likely due to non-equilibrium processes such as those caused by organic surface films, slow solute dissociation and glassy or highly viscous particle states. As an example of model application, data collected during a research flight in the ARCTAS 2008 campaign are analyzed. The model shows that water vapor depletion effects can explain changes in the observed average droplet size.
Wagner, Norman; Bore, Thierry; Robinet, Jean-Charles; Coelho, Daniel; Taillade, Frederic; Delepine-Lesoille, Sylvie
2013-09-01
Water content is a key parameter to monitor in nuclear waste repositories such as the planed underground repository in Bure, France, in the Callovo-Oxfordian (COx) clay formation. High-frequency electromagnetic (HF-EM) measurement techniques, i.e., time or frequency domain reflectometry, offer useful tools for quantitative estimation of water content in porous media. However, despite the efficiency of HF-EM methods, the relationship between water content and dielectric material properties needs to be characterized. Moreover, the high amount of swelling clay in the COx clay leads to dielectric relaxation effects which induce strong dispersion coupled with high absorption of EM waves. Against this background, the dielectric relaxation behavior of the clay rock was studied at frequencies from 1 MHz to 10 GHz with network analyzer technique in combination with coaxial transmission line cells. For this purpose, undisturbed and disturbed clay rock samples were conditioned to achieve a water saturation range from 0.16 to nearly saturation. The relaxation behavior was quantified based on a generalized fractional relaxation model under consideration of an apparent direct current conductivity assuming three relaxation processes: a high-frequency water process and two interface processes which are related to interactions between the aqueous pore solution and mineral particles (adsorbed/hydrated water relaxation, counter ion relaxation and Maxwell-Wagner effects). The frequency-dependent HF-EM properties were further modeled based on a novel hydraulic-mechanical-electromagnetic coupling approach developed for soils. The results show the potential of HF-EM techniques for quantitative monitoring of the hydraulic state in underground repositories in clay formations.
Helldén, U.
2009-12-01
Drylands comprise one-third of the Earth’s land area. They pose research, management, and policy challenges impacting the livelihoods of 2.5 billion people. Desertification is said to affect some 10-20% of the drylands and is assumed to expand with climate change and population growth. Recent paradigms stress the importance of understanding linkages between human-ecological (H-E) systems in order to achieve sustainable management policies. Understanding coupled H-E systems is difficult at local levels. It represents an even greater challenge at regional scales to guide priorities and policy decisions at national and international levels. System dynamic modelling may help facilitating the probblem. Desertification and land degradation are often modelled and mathematically defined in terms of soil erosion. The soil erosion process is usually described as a function of vegetation ground cover, rainfall characteristics, topography, soil characteristics and land management. On-going research based on system dynamic modelling, focussing on elucidating the inherent complexity of H-E systems across multiple scales, enables an assessment of the relative roles that climate, policy, management, land condition, vulnerability and human adaptation may play in desertification and dryland development. An early approach (1995) to study desertification through an H-E coupled model considered desertification to be stress beyond resilience, i.e. irreversible, using a predator-prey system approach. As most predator-prey models, it was based on two linked differential equations describing the evolution of both a human population (predator) and natural resources (prey) in terms of gains, losses and interaction. A recent effort used a model approach to assess desertification risk through system stability condition analysis. It is based on the assumption that soil erosion and the soil sub-system play an overriding final role in the desertification processes. It is stressing the role and
Varying constants, Gravitation and Cosmology
Uzan, Jean-Philippe
2010-01-01
Fundamental constants are a cornerstone of our physical laws. Any constant varying in space and/or time would reflect the existence of an almost massless field that couples to matter. This will induce a violation of the universality of free fall. It is thus of utmost importance for our understanding of gravity and of the domain of validity of general relativity to test for their constancy. We thus detail the relations between the constants, the tests of the local position invariance and of the universality of free fall. We then review the main experimental and observational constraints that have been obtained from atomic clocks, the Oklo phenomenon, Solar system observations, meteorites dating, quasar absorption spectra, stellar physics, pulsar timing, the cosmic microwave background and big bang nucleosynthesis. At each step we describe the basics of each system, its dependence with respect to the constants, the known systematic effects and the most recent constraints that have been obtained. We then describ...
Landau, Arie
2013-07-07
This paper presents a new method for calculating spectroscopic properties in the framework of response theory utilizing a sequence of similarity transformations (STs). The STs are preformed using the coupled cluster (CC) and Fock-space coupled cluster operators. The linear and quadratic response functions of the new similarity transformed CC response (ST-CCR) method are derived. The poles of the linear response yield excitation-energy (EE) expressions identical to the ones in the similarity transformed equation-of-motion coupled cluster (STEOM-CC) approach. ST-CCR and STEOM-CC complement each other, in analogy to the complementarity of CC response (CCR) and equation-of-motion coupled cluster (EOM-CC). ST-CCR/STEOM-CC and CCR/EOM-CC yield size-extensive and size-intensive EEs, respectively. Other electronic-properties, e.g., transition dipole strengths, are also size-extensive within ST-CCR, in contrast to STEOM-CC. Moreover, analysis suggests that in comparison with CCR, the ST-CCR expressions may be confined to a smaller subspace, however, the precise scope of the truncation can only be determined numerically. In addition, reformulation of the time-independent STEOM-CC using the same parameterization as in ST-CCR, as well as an efficient truncation scheme, is presented. The shown convergence of the time-dependent and time-independent expressions displays the completeness of the presented formalism.
Xu, Sen; Hoshan, Linda; Jiang, Rubin; Gupta, Balrina; Brodean, Eric; O'Neill, Kristin; Seamans, T Craig; Bowers, John; Chen, Hao
2017-07-01
Bioreactor scale-up is a critical step in the production of therapeutic proteins such as monoclonal antibodies (MAbs). With the scale-up criterion such as similar power input per volume or O2 volumetric mass transfer coefficient ( kLa), adequate oxygen supply and cell growth can be largely achieved. However, CO2 stripping in the growth phase is often inadequate. This could cascade down to increased base addition and osmolality, as well as residual lactate increase and compromised production and product quality. Here we describe a practical approach in bioreactor scale-up and process transfer, where bioreactor information may be limited. We evaluated the sparger kLa and kLaCO2 (CO2 volumetric mass transfer coefficient) from a range of bioreactor scales (3-2,000 L) with different spargers. Results demonstrated that kLa for oxygen is not an issue when scaling from small-scale to large-scale bioreactor