Structure, dynamics, and spectral diffusion of water from first-principles molecular dynamics

Journal of Physical Chemistry C

Volumn 118, Issue 50, 2014, Pages 29401-29411

  Bankura, Arindam ^a   Karmakar, Anwesa ^b   Carnevale, Vincenzo ^c   Chandra, Amalendu ^b   Klein, Michael L ^a  

^a Temple University   (United States)

^b INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^c NONE

Author keywords

[No Author keywords available]

Indexed keywords

DIFFUSION; HEAVY WATER; HYDROGEN BONDS; MOLECULAR DYNAMICS; VAN DER WAALS FORCES;

BORN-OPPENHEIMER MOLECULAR DYNAMICS; CORRELATION FUNCTIONALS; DYNAMICAL PROPERTIES; EXCHANGE AND CORRELATION FUNCTIONALS; FIRST PRINCIPLES MOLECULAR DYNAMICS; HYDROGEN BOND DYNAMICS; HYDROGEN BONDED NETWORK; STRUCTURE OF LIQUIDS;

DENSITY FUNCTIONAL THEORY;

EID: 84918827508     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp506120t     Document Type: Article

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