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Empirical valence bond study of radical reactions: hydrogen atom transfer in peroxidation of phenol
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Faculty of Science and Technology, Biology, Department of Cell and Molecular Biology.
2001 (English)In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 345, no 3-4, 345-352 p.Article in journal (Refereed) Published
Abstract [en]

The use of free energy perturbation empirical valence bond (FEP/EVB) molecular dynamics technique for microscopic modeling of atom exchange reactions is examined. In particular, the analytical Morse and anti-Morse potentials for unpaired electron interact

Place, publisher, year, edition, pages
2001. Vol. 345, no 3-4, 345-352 p.
Keyword [en]
MOLECULAR-DYNAMICS; PROTON-TRANSFER; ABSTRACTIONS; ENERGIES; MODEL; SIMULATIONS; ACTIVATION; FORCE
Identifiers
URN: urn:nbn:se:uu:diva-38280OAI: oai:DiVA.org:uu-38280DiVA: diva2:66179
Note
Addresses: Luzhkov VB, Uppsala Univ, Uppsala Biomed Ctr, Dept Cell & Mol Biol, Box 596, S-75124 Uppsala, Sweden. Uppsala Univ, Uppsala Biomed Ctr, Dept Cell & Mol Biol, S-75124 Uppsala, Sweden.Available from: 2005-05-12 Created: 2005-05-12 Last updated: 2011-01-14

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