Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System

Journal of Physical Chemistry B

Volumn 120, Issue 1, 2016, Pages 217-221

  Nakai, Hiromi ^a,b,c   Sakti, Aditya Wibawa ^a   Nishimura, Yoshifumi ^a,d  

^a WASEDA UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c KYOTO UNIVERSITY   (Japan)

^d INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BINS; DIFFUSION; DIFFUSION BARRIERS; MOLECULES; TEMPERATURE DISTRIBUTION;

CONVENTIONAL TREATMENTS; DENSITY FUNCTIONAL TIGHT BINDINGS; DIVIDE AND CONQUER; EXPERIMENTAL VALUES; MOLECULAR DYNAMICS SIMULATIONS; REASONABLE ACCURACY; TEMPERATURE DEPENDENCE; TEMPERATURE FLUCTUATION;

MOLECULAR DYNAMICS;

EID: 84955297312     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.5b12439     Document Type: Article

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