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Theoretical investigation of adenine radicals generated in irradiated DNA components
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- Wetmore, SD (author)
- Uppsala universitet,Institutionen för kvantkemi
- Boyd, RJ (author)
- Eriksson, LA (author)
- (creator_code:org_t)
- 1998
- 1998
- English.
- In: JOURNAL OF PHYSICAL CHEMISTRY B. - 1089-5647. ; 102:51, s. 10602-10614
- Journal article (other academic/artistic)
Abstract
Subject headings
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- 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
Keyword
- MOLECULAR-ORBITAL METHODS; ELECTRON-PARAMAGNETIC-RESONANCE; NUCLEAR DOUBLE-RESONANCE; GAUSSIAN-BASIS SETS; SINGLE-CRYSTALS; RADIATION-DAMAGE; 10 K; ORGANIC-MOLECULES; HARTREE-FOCK; SOLID-STATE
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- vet (subject category)
- art (subject category)
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