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Theoretical investigation of adenine radicals generated in irradiated DNA components
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1998 (English)In: JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1089-5647, Vol. 102, no 51, 10602-10614 p.Article in journal (Other scientific) Published
Abstract [en]

Density functional theory is used to investigate various hydrogenated, dehydrogenated, and hydroxylated radicals formed upon irradiation of adenine. The relative energies, geometries, and hyperfine coupling constants of possible radicals are discussed. Th

Place, publisher, year, edition, pages
1998. Vol. 102, no 51, 10602-10614 p.
Keyword [en]
MOLECULAR-ORBITAL METHODS; ELECTRON-PARAMAGNETIC-RESONANCE; NUCLEAR DOUBLE-RESONANCE; GAUSSIAN-BASIS SETS; SINGLE-CRYSTALS; RADIATION-DAMAGE; 10 K; ORGANIC-MOLECULES; HARTREE-FOCK; SOLID-STATE
Identifiers
URN: urn:nbn:se:uu:diva-41243OAI: oai:DiVA.org:uu-41243DiVA: diva2:69144
Note
Boyd RJ, Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada. Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada. Univ Uppsala, Dept Quantum Chem, S-75120 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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