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Density functional and electrostatics study of oxidized and reduced ribonucleotide reductase; comparisons with methane monooxygenase

✍ Scribed by Lovell, Timothy; Li, Jian; Noodleman, Louis


Book ID
113052730
Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
436 KB
Volume
7
Category
Article
ISSN
1432-1327

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Ab initio and density functional theory (DFT) methods have been applied to generated geometries of chemical systems built only from nitrogen and oxygen. The results of hybrid, local, and nonlocal DFT methods were compared with ab initio HF and MP2 methods. The suitability of DFT methods for modeling