Density functional theory for efficient ab initio molecular dynamics simulations in solution

Journal of Computational Chemistry

Volumn 23, Issue 6, 2002, Pages 662-666

  Fattebert, Jean Luc ^a   Gygi, François ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

Ab initio molecular dynamics; Continuum solvation model; Density functional theory; Real space grids

Indexed keywords

PHOSPHOLIPID; WATER;

ALGORITHM; ARTICLE; CHEMISTRY; COMPUTER SIMULATION; ELECTROMAGNETIC FIELD; LIPID BILAYER; PRESSURE; SURFACE TENSION;

ALGORITHMS; COMPUTER SIMULATION; ELECTROMAGNETIC FIELDS; LIPID BILAYERS; PHOSPHOLIPIDS; PRESSURE; SURFACE TENSION; WATER;

EID: 0037197255     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10069     Document Type: Article

References (37)