A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation

Journal of Computational Chemistry

Volumn 25, Issue 10, 2004, Pages 1227-1233

  Fdez Galvan I ^a   Martin M E ^a   Aguilar, M A ^a  

^a UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

ASEP MD; Menshutkin reaction; QM MM; Solvent effects

Indexed keywords

APPROXIMATION THEORY; DIELECTRIC DEVICES; FREE ENERGY; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; QUANTUM THEORY; SOLVENTS;

ELECTROSTATIC POTENTIALS; MINSHUTKIN REACTIONS; SOLUTE-SOLVENT SYSTEMS; SOLVENTS EFFECTS;

REACTION KINETICS;

EID: 3042681041     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20048     Document Type: Article

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