Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions

Journal of Physical Chemistry B

Volumn 117, Issue 17, 2013, Pages 5165-5179

  Choi, Tae Hoon ^a   Liang, Ruibin ^c   Maupin, C Mark ^b   Voth, Gregory A ^c  

^a Chungnam National University   (South Korea)

^b Department of Metallurgical and Materials Engineering   (United States)

^c UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

SOLID STATE PHYSICS;

CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; COMPUTATIONAL RESULTS; CONDENSED-PHASE SIMULATIONS; DENSITY FUNCTIONAL TIGHT BINDINGS; ENERGETIC STABILITY; HYDROXIDE SOLUTIONS; REPULSIVE POTENTIALS; SELF-CONSISTENT CHARGES;

IONS;

EID: 84877082077     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp400953a     Document Type: Article

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