Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: An assessment of the structure and density of water at near-ambient conditions

Journal of Physical Chemistry B

Volumn 113, Issue 35, 2009, Pages 11959-11964

  Schmidt, Jochen ^a   Vandevondele, Joost ^b   William Kuo, I F ^c   Sebastiani, Daniel ^a   Ilja Siepmann, J ^d   Hutter, Jürg ^b   Mundy, Christopher J ^e  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^b UNIVERSITY OF ZURICH   (Switzerland)

^c LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF MINNESOTA   (United States)

^e PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY OF LIQUIDS; DISPERSIONS; DISTRIBUTION FUNCTIONS; ISOTHERMS; LIQUIDS; MOLECULAR DYNAMICS; OXYGEN;

AMBIENT CONDITIONS; DENSITY OF WATER; DISPERSION CORRECTION; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTIONALS; GRADIENT-CORRECTED; ISOBARIC-ISOTHERMAL; ISOBARIC-ISOTHERMAL ENSEMBLE; MOLECULAR DYNAMICS SIMULATIONS; RADIAL DISTRIBUTION FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 69549116877     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp901990u     Document Type: Article

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