Computational transition metal chemistry.
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This article is published in Chemical Reviews.The article was published on 2000-02-09 and is currently open access. It has received 130 citations till now. The article focuses on the topics: Transition metal.read more
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The new local density functional, called M06-L, is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas limit.
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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.
TL;DR: The M05-2X functional has the best performance for thermochemical kinetics, noncovalent interactions (especially weak interaction, hydrogen bonding, π···π stacking, and interactions energies of nucleobases), and alkyl bond dissociation energies and the best composite results for energetics, excluding metals.
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Dioxygen activation at mononuclear nonheme iron active sites: enzymes, models, and intermediates.
Journal ArticleDOI
Density functional theory for transition metals and transition metal chemistry
TL;DR: In this article, the authors introduce density functional theory and review recent progress in its application to transition metal chemistry, including local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and solids.