Vapor-liquid equilibria of water from first principles: Comparison of density functionals and basis sets

Molecular Physics

Volumn 104, Issue 22-24, 2006, Pages 3619-3626

  McGrath, M J ^a   Siepmann, J I ^a   Kuo, I F W ^b   Mundy, C J ^b  

^a UNIVERSITY OF MINNESOTA   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

Density functional theory; Monte Carlo; Phase equilibria; Water

Indexed keywords

BOILING POINT; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; MONTE CARLO METHODS; PHASE EQUILIBRIA; THERMAL EFFECTS;

CORRELATION DENSITY FUNCTIONALS; HIGHER CRITICAL TEMPERATURE; SATURATED LIQUID DENSITIES; VAPOR-LIQUID EQUILIBRIA;

WATER;

EID: 34547725670     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970601014781     Document Type: Conference Paper

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