Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution

Journal of Physical Chemistry B

Volumn 117, Issue 40, 2013, Pages 12202-12211

  Várnai, Csilla ^a   Bernstein, Noam ^b   Mones, Letif ^a   Csányi, Gábor ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b NAVAL RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; CHLORINE COMPOUNDS; ELECTROSTATICS; MOLECULAR MODELING; QUANTUM THEORY; SOLUTIONS; SUBSTITUTION REACTIONS;

DEPROTONATION REACTION; FREE-ENERGY CALCULATIONS; GEOMETRICAL PROPERTY; METHYL CHLORIDES; NUCLEOPHILIC SUBSTITUTION REACTIONS; QM/MM CALCULATIONS; QUANTUM MECHANICS/MOLECULAR MECHANICS; REACTION FREE ENERGY;

FREE ENERGY;

EID: 84885600912     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp405974b     Document Type: Article

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