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Hybrid Quantum Classical Molecular Dynamics Simulation of the Proton-Transfer Reaction of HO - with HBr in Aqueous Clusters

✍ Scribed by Elola, M. Dolores; Estrin, Dario A.; Laria, Daniel


Book ID
126429134
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
107 KB
Volume
103
Category
Article
ISSN
1089-5639

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Quantum semiempirical parametrization of
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In this paper, the results of application of quantum semiempirical parametrization in molecular dynamics simulations of the intramolecular proton transfer reaction in the 2-[N,Ndimethylamino]-phenol in methanol solution are presented. Free energy difference of the proton transfer reaction in the stu