The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

Journal of Chemical Physics

Volumn 141, Issue 8, 2014, Pages

  Distasio Jr , Robert A ^a   Santra, Biswajit ^a   Li, Zhaofeng ^a   Wu, Xifan ^b   Car, Roberto ^a,c  

^a PRINCETON UNIVERSITY   (United States)

^b Temple University   (United States)

^c Princeton University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; EXPERIMENTS; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR OXYGEN; QUANTUM ELECTRONICS; VAN DER WAALS FORCES;

AB INITIO MOLECULAR DYNAMICS SIMULATION; ELECTROSTATIC PROPERTIES; HIGHER ORDER CORRELATION; MICROSCOPIC STRUCTURES; MOLECULAR DIPOLE MOMENT; NUCLEAR QUANTUM EFFECTS; RADIAL DISTRIBUTION FUNCTIONS; SIMULATION TEMPERATURE;

LIQUIDS;

EID: 84906861614     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4893377     Document Type: Article

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