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B3LYP, Hybrid Density Functional Studies of the Durosemiquinone Radical: The Effect of Symmetrical and Asymmetrical Hydrogen Bonding on Spin Densities and Hyperfine Couplings

โœ Scribed by O'Malley, Patrick J.


Book ID
127192324
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
147 KB
Volume
102
Category
Article
ISSN
1089-5639

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Hybrid density functional studies of a b
โœ O'malley, Patrick J. ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 208 KB ๐Ÿ‘ 2 views

Hybrid density functional calculations are performed on models of the bacteriopheophytin a molecule, which acts as an electron acceptor in the initial electron transfer events of bacterial photosynthesis. The geometry of the neutral and one-electron reduced free radical form are calculated. Little v