TITLE

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

AUTHOR(S)
Tunon, I.; Martins-Costa, M. T. C.
PUB. DATE
March 1997
SOURCE
Journal of Chemical Physics;3/1/1997, Vol. 106 Issue 9, p3633
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Presents a molecular dynamics (MD) simulation of a chemical process in solution with an ab initio description of the reactant species. Classical representation of the solvent; Dynamics of proton transfer in strongly hydrogen-bonded systems; Energy surface presenting a double well separated by a low activation barrier.
ACCESSION #
4149063

 

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