Molecular simulation of water and hydration effects in different environments: Challenges and developments for DFTB based models

Journal of Physical Chemistry B

Volumn 118, Issue 38, 2014, Pages 11007-11027

  Goyal, Puja ^a,e   Qian, Hu Jun ^b,c   Irle, Stephan ^b   Lu, Xiya ^a   Roston, Daniel ^a   Mori, Toshifumi ^a,f   Elstner, Marcus ^d   Cui, Qiang ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b NAGOYA UNIVERSITY   (Japan)

^c JILIN UNIVERSITY   (China)

^d KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^e UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^f INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

HYDRATION EFFECTS; MOLECULAR SIMULATIONS;

WATER;

CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

MODELS, MOLECULAR; QUANTUM THEORY; WATER;

EID: 84907467876     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp503372v     Document Type: Article

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