Evaluation procedure of electrostatic potential in 3D-RISM-SCF method and its application to hydrolyses of cis- and transplatin complexes

Journal of Physical Chemistry B

Volumn 116, Issue 43, 2012, Pages 13045-13062

  Aono, Shinji ^a   Sakaki, Shigeyoshi ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION FREE ENERGY; CCSD; CIS-PLATIN; DFT LEVELS; ELECTRONIC WAVE FUNCTIONS; ELECTROSTATIC POTENTIALS; ENDOTHERMICITY; FREE ENERGY CHANGE; POINT CHARGE; REFERENCE INTERACTION SITE MODELS; SELF-CONSISTENT FIELD; SOLVATION SHELL; SOLVATION STRUCTURE; THEORETICAL RESULT; TRANSPLATIN;

ELECTROSTATICS; FREE ENERGY; HYDROLYSIS; PLATINUM COMPOUNDS; SOLVATION; SWITCHING FUNCTIONS; THREE DIMENSIONAL COMPUTER GRAPHICS; WAVE FUNCTIONS;

THREE DIMENSIONAL;

EID: 84868237968     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp307879j     Document Type: Article

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