Found: 24
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Modeling water exchange on monomeric and dimeric Mn centers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 130, doi. 10.1007/s00214-003-0474-y
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- Article
The ground-state potential curve of the beryllium dimer.
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- International Journal of Quantum Chemistry, 1980, v. 18, p. 229, doi. 10.1002/qua.560180826
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- Article
Beryllium dimer, a critical test case of MBPT and CI methods.
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- International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 583, doi. 10.1002/qua.560140505
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- Article
How quantum chemistry can solve fundamental problems in bioenergetics.
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- 2015
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- Other
Reaction Mechanism of Apocarotenoid Oxygenase (ACO): A DFT Study.
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- Chemistry - A European Journal, 2008, v. 14, n. 7, p. 2264, doi. 10.1002/chem.200701344
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- Article
A Density Functional Study on a Biomimetic Non-Heme Iron Catalyst: Insights into Alkane Hydroxylation by a Formally HO—FeV=O Oxidant.
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- Chemistry - A European Journal, 2005, v. 11, n. 2, p. 692, doi. 10.1002/chem.200400383
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- Article
Mechanism of Aromatic Hydroxylation by an Activated Fe<sup>IV</sup>=O Core in Tetrahydrobiopterin-Dependent Hydroxylases.
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- Chemistry - A European Journal, 2003, v. 9, n. 17, p. 4055, doi. 10.1002/chem.200304768
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- Article
Mechanism of Dioxygen Cleavage in Tetrahydrobiopterin-Dependent Amino Acid Hydroxylases.
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- Chemistry - A European Journal, 2003, v. 9, n. 1, p. 106, doi. 10.1002/chem.200390006
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- Article
Two Faces of a Biomimetic Non-Heme HO—FeV=O Oxidant: Olefin Epoxidation versus cis-DihydroxylationThe bio-inspired catalysis work at the University of Minnesota is supported by the US Department of Energy (grant no. DE-FG02-03ER15455 to L.Q.). We gratefully acknowledge the National Supercomputer Center (Sweden) for generous grants of computer time. We thank Dr. Megumi Fujita for useful discussions.
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- Angewandte Chemie, 2005, v. 117, n. 19, p. 2999, doi. 10.1002/ange.200463072
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- Article
Two Faces of a Biomimetic Non-Heme HO—FeV=O Oxidant: Olefin Epoxidation versus cis-DihydroxylationThe bio-inspired catalysis work at the University of Minnesota is supported by the US Department of Energy (grant no. DE-FG02-03ER15455 to L.Q.). We gratefully acknowledge the National Supercomputer Center (Sweden) for generous grants of computer time. We thank Dr. Megumi Fujita for useful discussions.
- Published in:
- Angewandte Chemie International Edition, 2005, v. 44, n. 19, p. 2939, doi. 10.1002/anie.200463072
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- Article
Proton transfer in uncoupled variants of cytochrome c oxidase.
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- FEBS Letters, 2020, v. 594, n. 5, p. 813, doi. 10.1002/1873-3468.13679
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- Article
Insights into the mechanism of nitric oxide reductase from a Fe<sub>B</sub>‐depleted variant.
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- FEBS Letters, 2019, v. 593, n. 12, p. 1351, doi. 10.1002/1873-3468.13436
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- Article
Quantum chemistry applied to the mechanisms of transition metal containing enzymes—Cytochrome c oxidase, a particularly challenging case.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1373, doi. 10.1002/jcc.20448
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- Article
Theoretical Study of the Oxidation of Phenolates by the [Cu<sub>2</sub>O<sub>2</sub>( N, N′-di- tert-butylethylenediamine)<sub>2</sub>]<sup>2+</sup> Complex.
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- Chemistry - A European Journal, 2013, v. 19, n. 6, p. 1942, doi. 10.1002/chem.201203052
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- Article
Corrigendum: How Is Methane Formed and Oxidized Reversibly When Catalyzed by Ni-Containing Methyl-Coenzyme M Reductase?
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- Chemistry - A European Journal, 2012, v. 18, n. 39, p. 12171, doi. 10.1002/chem.201203134
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- Article
How Is Methane Formed and Oxidized Reversibly When Catalyzed by Ni-Containing Methyl-Coenzyme M Reductase?
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- Chemistry - A European Journal, 2012, v. 18, n. 20, p. 6309, doi. 10.1002/chem.201200274
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- Article
A comparison of the reaction mechanisms of iron- and manganese-containing 2,3-HPCD: an important spin transition for manganese.
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- Journal of Biological Inorganic Chemistry (JBIC), 2008, v. 13, n. 6, p. 929, doi. 10.1007/s00775-008-0380-9
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- Article
Theoretical study of the reduction of nitric oxide in an A-type flavoprotein.
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- Journal of Biological Inorganic Chemistry (JBIC), 2007, v. 12, n. 1, p. 79, doi. 10.1007/s00775-006-0166-x
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- Article
A theoretical study of myoglobin working as a nitric oxide scavenger.
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- Journal of Biological Inorganic Chemistry (JBIC), 2004, v. 9, n. 8, p. 923, doi. 10.1007/s00775-004-0585-5
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- Publication type:
- Article
A theoretical study of the cis-dihydroxylation mechanism in naphthalene 1,2-dioxygenase.
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- Journal of Biological Inorganic Chemistry (JBIC), 2004, v. 9, n. 4, p. 439, doi. 10.1007/s00775-004-0537-0
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- Article
Bond-dissociation using hybrid DFT.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 317, doi. 10.1002/qua.22204
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- Article
Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins.
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- International Journal of Quantum Chemistry, 2000, v. 76, n. 6, p. 714, doi. 10.1002/(SICI)1097-461X(2000)76:6<714::AID-QUA4>3.0.CO;2-F
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- Article
New aspects of H.
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- International Journal of Quantum Chemistry, 1999, v. 73, n. 2, p. 197, doi. 10.1002/(SICI)1097-461X(1999)73:2<197::AID-QUA13>3.0.CO;2-R
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- Article
Improved free energy profile for reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR).
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1810, doi. 10.1002/jcc.24396
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- Article