Density, structure, and dynamics of water: The effect of van der Waals interactions

Journal of Chemical Physics

Volumn 134, Issue 2, 2011, Pages

  Wang, Jue ^a   Roman Perez G ^b   Soler, Jose M ^c   Artacho, Emilio ^a   Fernandez Serra M V ^a  

^a STONY BROOK UNIVERSITY   (United States)

^b UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; AMBIENT CONDITIONS; COMMONLY USED; CONSTANT TEMPERATURE; COORDINATION SHELLS; DENSITY DIFFERENCE; DENSITY FUNCTIONALS; DENSITY OF WATER; DIFFUSIVE PROPERTIES; DIFFUSIVITIES; EQUILIBRIUM DENSITY; EXCHANGE AND CORRELATION; EXCHANGE FUNCTIONAL; EXPERIMENTAL DIFFUSIVITY; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; H-BOND NETWORK; H-BONDED; INTERSTITIAL SITES; LIQUID WATER; PAIR POTENTIAL; STRUCTURAL PROBLEMS; THERMAL CORRECTION; VAN DER WAALS; VAN DER WAALS INTERACTION; VAN DER WAALS INTERACTIONS;

LIQUIDS; MOLECULAR DYNAMICS; VAN DER WAALS FORCES;

DENSITY FUNCTIONAL THEORY;

WATER;

ARTICLE; CHEMICAL PHENOMENA; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY; TEMPERATURE;

HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; QUANTUM THEORY; TEMPERATURE; WATER;

EID: 78751546212     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3521268     Document Type: Article

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