Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials

Journal of Molecular Modeling

Volumn 19, Issue 2, 2013, Pages 551-558

  Xu, Peijun ^a,b   Shen, Hujun ^a   Yang, Lu ^a,b   Ding, Yang ^a,b   Li, Beibei ^a,b   Shao, Ying ^c   Mao, Yingchen ^b   Li, Guohui ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^b LIAONING NORMAL UNIVERSITY   (China)

^c DALIAN MARITIME UNIVERSITY   (China)

Author keywords

Ab initio QM; AMOEBA force field; Coarse grained model; Diffusion coefficient; Radial distribution function

Indexed keywords

ANISOTROPY; ARTICLE; ATOM; CHEMICAL INTERACTION; ELECTRIC MULTIPOLE POTENTIAL; ELECTRIC POTENTIAL; LIQUID; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; POLARIZATION; PRIORITY JOURNAL; QUALITATIVE ANALYSIS; SIMULATION; STRUCTURE ANALYSIS;

EID: 84877156642     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1562-5     Document Type: Article

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