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A Theoretical Assessment of the Thermodynamic Preferences in the Cyclopalladation of Amines
Eur. J. Inorg. Chem. 2005, 4040-4047.
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Computational Characterization of the Role of the Base in the Suzuki-Miyaura Cross-Coupling Reaction
J. Am. Chem. Soc. 2005, 127, 9298-9307.
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Computational Rationalization of the Dependence of the Enantioselectivity on the Nature of the Catalyst in the Vanadium-Catalyzed Oxidation of Sulfides by Hydrogen Peroxide
J. Am. Chem. Soc. 2005, 127, 3624-3634.
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Computational study on the difference between the Co–C bond dissociation energy in methylcobalamin and adenosylcobalamin
J. Biol. Inorg. Chem. 2005, 10, 509-517. -
A QM/MM Study of the Asymmetric Dihydroxylation of Terminal Aliphatic n-Alkenes with OsO4•(DHQD)2PYDZ: Enantioselectivity as a Function of Chain Length
Chem. Eur. J. 2005, 11, 1017-1029.