On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields

Journal of Chemical Physics

Volumn 137, Issue 24, 2012, Pages

  Pascal, Tod A ^a,b   Schärf, Daniel ^c   Jung, Yousung ^b   Kühne, Thomas D ^c  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

^c JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ENTHALPY; ENTROPY; FREE ENERGY; LIQUIDS; SPECIFIC HEAT;

AB INITIO MOLECULAR DYNAMICS; CLASSICAL MOLECULAR DYNAMICS; EMPIRICAL FORCE FIELDS; FIRST PRINCIPLES MOLECULAR DYNAMICS; REACTIVE FORCE FIELD; ROTATIONAL ENTROPY; THERMODYNAMIC METHODS; TRANSLATIONAL ENTROPIES;

MOLECULAR DYNAMICS;

EID: 84872034622     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4771974     Document Type: Article

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