Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory

Journal of Chemical Physics

Volumn 135, Issue 12, 2011, Pages

  Baer, Marcel D ^a   Mundy, Christopher J ^a   McGrath, Matthew J ^b,f   Kuo, I F Will ^c   Siepmann, J Ilja ^d   Tobias, Douglas J ^e  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF HELSINKI   (Finland)

^c LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF MINNESOTA   (United States)

^e UNIVERSITY OF CALIFORNIA   (United States)

^f KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AIR WATER INTERFACES; DISPERSION CORRECTION; DISPERSION INTERACTION; ELECTRONIC STRUCTURE CALCULATIONS; EMPIRICAL FORCE; EXCHANGE CORRELATION ENERGY; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL DATA; FIRST-PRINCIPLES; FIRST-PRINCIPLES SIMULATIONS; GENERALIZED GRADIENT APPROXIMATIONS; INTERFACIAL SYSTEMS; INTERFACIAL WATER; MOLECULAR DYNAMICS SIMULATIONS; VAPOR-LIQUID INTERFACES;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; DISPERSIONS; DYNAMICS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; RHENIUM; STRONTIUM COMPOUNDS; THERMODYNAMIC PROPERTIES;

PHASE INTERFACES;

EID: 80053462940     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3633239     Document Type: Article

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