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Copper(I)-catalyzed synthesis of azoles. DFT study predicts unprecedented reactivity and intermediates.
Huisgen's 1,3-dipolar cycloadditions become nonconcerted when copper(I) acetylides react with azides and nitrile oxides, providing ready access to 1,4-disubstituted 1,2,3-triazoles andExpand
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Valence bond description of antiferromagnetic coupling in transition metal dimers
A single configuration model containing nonorthogonal magnetic orbitals is developed to represent the important features of the antiferromagnetic state of a transition metal dimer. A state of mixedExpand
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Orbital interactions, electron delocalization and spin coupling in iron-sulfur clusters
Abstract The interconnections among orbital interactions, electron delocalization and spin coupling in iron-sulfur clusters are reviewed, with special attention to the complex nature of spin andExpand
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Density-Functional Theory of Spin Polarization and Spin Coupling in Iron—Sulfur Clusters
Publisher Summary This chapter discusses recent progress toward the development of a unified picture of the electronic structures and spin interactions of iron–sulfur and related systems; theseExpand
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Density functional calculation of pKa values and redox potentials in the bovine Rieske iron-sulfur protein
Abstract. The redox potential of the Rieske iron-sulfur protein depends on pH. It has been proposed that the histidines coordinating one of the irons are responsible for this pH dependence, but anExpand
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Calculation of Redox Potentials and pKa Values of Hydrated Transition Metal Cations by a Combined Density Functional and Continuum Dielectric Theory
Density functional and continuum dielectric theories have been combined to calculate molecular properties such as hydration enthalpies, redox potentials, and absolute pKa values of transition metalExpand
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Ligand spin polarization and antiferromagnetic coupling in transition metal dimers
Abstract Starting with spin polarized determinants for an antiferromagnetic transition metal dimer and spin projected states obtained from them, we show that both superexchange coupling and ligandExpand
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Density functional and reduction potential calculations of Fe4S4 clusters.
Density functional theory geometry optimizations and reduction potential calculations are reported for all five known oxidation states of [Fe(4)S(4)(SCH(3))(4)](n)()(-) (n = 0, 1, 2, 3, 4) clustersExpand
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Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound.
The capability of the density functional broken symmetry approach for the calculation of various EPR parameters of exchange coupled metal clusters is demonstrated by studying the experimentallyExpand
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