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

Tunon, I.; Martins-Costa, M. T. C.
March 1997
Journal of Chemical Physics;3/1/1997, Vol. 106 Issue 9, p3633
Academic Journal
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.


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