First principles and classical molecular dynamics simulations of solvated benzene

Journal of Chemical Physics

Volumn 128, Issue 1, 2008, Pages

  Allesch, Markus ^a,b   Lightstone, Felice C ^b   Schwegler, Eric ^b   Galli, Giulia ^b,c  

^a GRAZ UNIVERSITY OF TECHNOLOGY   (Austria)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; SOLVATION; WATER;

RIGID WATER MODELS; SOLVATED BENZENE;

BENZENE;

EID: 38049031597     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2806288     Document Type: Article

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