排序方式: 共有24条查询结果,搜索用时 15 毫秒
1.
Alexopoulos T Allen C Anderson EW Areti H Banerjee S Beery PD Biswas NN Bujak A Carmony DD Carter T Cole P Choi Y De Bonte RJ Erwin AR Findeisen C Goshaw AT Gutay LJ Hirsch AS Hojvat C Kenney VP Lindsey CS LoSecco JM McMahon T McManus AP Morgan N Nelson KS Oh SH Piekarz J Porile NT Reeves D Scharenberg RP Stampke SR Stringfellow BC Thompson MA Turkot F Walker WD Wang CH Wesson DK 《Physical review letters》1990,64(9):991-994
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Alexopoulos T Allen C Anderson EW Balamurali V Banerjee S Beery PD Bhat P Bishop JM Biswas NN Bujak A Carmony DD Carter T Choi Y Cole P DeBonte R DeCarlo V Erwin AR Findeisen C Goshaw AT Gutay LJ Hirsch AS Hojvat C Jennings JR Kenney VP Lindsey CS Loomis C LoSecco JM McMahon T McManus AP Morgan N Nelson K Oh SH Porile NT Reeves D Rimai A Robertson WJ Scharenberg RP Stampke SR Stringfellow BC Thompson M Turkot F Walker WD Wang CH Warchol J Wesson DK Zhan Y 《Physical review D: Particles and fields》1993,48(3):984-997
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Oliwia M. Szklarczyk Eirini Arvaniti Wilfred F. van Gunsteren 《Journal of computational chemistry》2015,36(17):1311-1321
Force field parameters for polarizable coarse‐grained (CG) supra‐atomic models of liquid cyclohexane are proposed. Two different bead sizes were investigated, one representing two fine‐grained (FG) CH2r united atoms of the cyclohexane ring, and one representing three FG CH2r united atoms. Electronic polarizability is represented by a massless charge‐on‐spring particle connected to each CG bead. The model parameters were calibrated against the experimental density and heat of vaporization of liquid cyclohexane, and the free energy of cyclohexane hydration. Both models show good agreement with thermodynamic properties of cyclohexane, yet overestimate the self‐diffusion. The dielectric properties of the polarizable models agree very well with experiment. © 2015 Wiley Periodicals, Inc. 相似文献
4.
A polarizable empirical force field for molecular dynamics simulation of liquid hydrocarbons
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Oliwia M. Szklarczyk Stephan J. Bachmann Wilfred F. van Gunsteren 《Journal of computational chemistry》2014,35(10):789-801
Electronic polarizability is usually treated implicitly in molecular simulations, which may lead to imprecise or even erroneous molecular behavior in spatially electronically inhomogeneous regions of systems such as proteins, membranes, interfaces between compounds, or mixtures of solvents. The majority of available molecular force fields and molecular dynamics simulation software packages does not account explicitly for electronic polarization. Even the simplest charge‐on‐spring (COS) models have only been developed for few types of molecules. In this work, we report a polarizable COS model for cyclohexane, as this molecule is a widely used solvent, and for linear alkanes, which are also used as solvents, and are the precursors of lipids, amino acid side chains, carbohydrates, or nucleic acid backbones. The model is an extension of a nonpolarizable united‐atom model for alkanes that had been calibrated against experimental values of the density, the heat of vaporization and the Gibbs free energy of hydration for each alkane. The latter quantity was used to calibrate the parameters governing the interaction of the polarizable alkanes with water. Subsequently, the model was tested for other structural, thermodynamic, dielectric, and dynamic properties such as trans/gauche ratios, excess free energy, static dielectric permittivity, and self‐diffusion. A good agreement with the experimental data for a large set of properties for each considered system was obtained, resulting in a transferable set of polarizable force‐field parameters for CH2, CH3, and CH4 moieties. © 2014 Wiley Periodicals, Inc. 相似文献
5.
Antoniazzi L Arenton M Cao Z Chen T Conetti S Cox B Delchamps S Fortney L Guffey K Haire M Ioannou P Jenkins CM Judd DJ Kourkoumelis C Manousakis-Katsikakis A Kuzminski J LeCompte T Marchionni A He M Mazur PO Murphy CT Pramantiotis P Rameika R Resvanis LK Rosati M Rosen J Shen C Shen Q Simard A Smith RP Spiegel L Stairs DG Tan Y Tesarek RJ Turkington T Turnbull L Turkot F Tzamarias S Voulgaris G Wagoner DE Wang C Yang W Yao N Zhang N Zhang X Zioulas G Zou B 《Physical review D: Particles and fields》1992,46(11):4828-4835
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7.
P. Belov D. Britzger S. Camarda A. M. Cooper-Sarkar C. Diaconu J. Feltesse A. Gizhko A. Glazov V. Kolesnikov K. Lohwasser A. Luszczak V. Myronenko H. Pirumov R. Plačakytė K. Rabbertz V. Radescu A. Sapronov A. Schöning S. Shushkevich W. Slominski P. Starovoitov M. Sutton J. Tomaszewska O. Turkot G. Watt K. Wichmann M. Lisovyi HERAFitter developers’ team 《The European Physical Journal C - Particles and Fields》2014,74(10):1-10
Sets of parton distribution functions (PDFs) of the proton are reported for the leading (LO), next-to-leading (NLO) and next-to-next-to-leading-order (NNLO) QCD calculations. The parton distribution functions are determined with the HERAFitter program using the data from the HERA experiments and preserving correlations between uncertainties for the LO, NLO and NNLO PDF sets. The sets are used to study cross-section ratios and their uncertainties when calculated at different orders in QCD. A reduction of the overall theoretical uncertainty is observed if correlations between the PDF sets are taken into account for the ratio of \(WW\) di-boson to \(Z\) boson production cross sections at the LHC. 相似文献
8.
Katsanevas S Kourkoumelis C Markou A Resvanis LK Tzamarias S Voulgaris G Binkley M Cox B Enagonio J Hojvat C Judd D Kephart RD Malhotra PK Mazur PO Murphy CT Turkot F Wagner RL Wagoner DE Yang W Areti H Conetti S Lebrun P Ryan D Ryan T Schappert W Stairs DG Akerlof C Kraushaar P Nitz D Thun R Mao H Zhang Nai-jian 《Physical review letters》1988,60(21):2121-2124
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Antoniazzi L Arenton M Cao Z Chen T Conetti S Corti G Cox B Delchamps S Fortney L Guffey K Haire M Ioannou P Jenkins CM Judd DJ Kourkoumelis C Manousakis-Katsikakis A Kuzminski J LeCompte T Marchionni A He M Mazur PO Murphy CT Pramantiotis P Rameika R Resvanis LK Rosati M Rosen J Shen C Shen Q Simard A Smith RP Spiegel L Stairs DG Tan Y Tesarek RJ Turkington T Turnbull L Turkot F Tzamarias S Voulgaris G Wagoner DE Wang C Yang W Yao N Zhang N Zhang X Zioulas G Zou B 《Physical review D: Particles and fields》1994,50(7):4258-4264
10.
Alexopoulos T Allen C Anderson EW Areti H Banerjee S Beery PD Biswas NN Bujak A Carmony DD Carter T Cole P Choi Y De Bonte R Erwin A Findeisen C Goshaw AT Gutay LJ Hirsch AS Hojvat C Kenney VP Koltick D Lindsey CS LoSecco JM McMahon T McManus AP Morgan N Nelson K Oh SH Piekarz J Porile NT Reeves D Scharenberg RP Stringfellow BC Stampke SR Thompson M Turkot F Walker WD Wang CH Wesson DK 《Physical review letters》1988,60(16):1622-1625