A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

Journal of Chemical Physics

Volumn 124, Issue 7, 2006, Pages

  Scherlis, Damián A ^a,b   Fattebert, Jean Luc ^c   Gygi, Fraņois ^c   Cococcioni, Matteo ^d   Marzari, Nicola ^d  

^a Massachusetts Institute of Technology   (United States)

^b MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^c LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^d NONE

Author keywords

[No Author keywords available]

Indexed keywords

DIMERIZATION; ELECTROSTATICS; QUANTUM THEORY;

CAR-PARRINELLO SIMULATIONS; CAVITATION MODEL; ELECTROSTATIC CONTINUUM SOLVENT MODEL;

MOLECULAR DYNAMICS;

EID: 84962365861     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2168456     Document Type: Article

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