TITLE

Molecular dynamics simulations of elementary chemical processes in liquid water using combined

AUTHOR(S)
Strnad, M.; Martins-Costa, M. T. C.
PUB. DATE
March 1997
SOURCE
Journal of Chemical Physics;3/1/1997, Vol. 106 Issue 9, p3643
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Presents an approach to carry out molecular dynamics simulations of chemical reactions in solution. Use of combined density functional theory/molecular mechanics potentials; Analysis of reactive trajectories; Dynamic solvent effects; Transmission coefficient; Describing the chemical system with rigorous quantum mechanical calculations.
ACCESSION #
4149070

 

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