Computer simulation of solid and liquid benzene with an atomistic interaction potential derived from ab initio calculations

Journal of the American Chemical Society

Volumn 126, Issue 43, 2004, Pages 14278-14286

  Cacelli, Ivo ^a   Cinacchi, Giorgio ^a   Prampolini, Giacomo ^a   Tani, Alessandro ^a  

^a UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DATABASE SYSTEMS; MOLECULAR DYNAMICS; QUANTUM THEORY; THERMODYNAMICS; VISCOSITY;

BENZENE DIMERS; DIFFUSION COEFFICIENTS; DYNAMICAL PROPERTIES; INTERMOLECULAR POTENTIALS;

BENZENE;

AB INITIO CALCULATION; ARTICLE; COMPUTER SIMULATION; DIFFUSION COEFFICIENT; LIQUID; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MECHANICS; QUANTUM MECHANICS; RELIABILITY; SOLID; THERMODYNAMICS; VISCOELASTICITY;

EID: 7444226356     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja046642u     Document Type: Article

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