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Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals
Triatomic transition-metal oxides in the “inserted dioxide” (O–M–O) structure represent one of the simplest examples of systems that …
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Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals
Designing small-molecule catalysts for CO2 capture
One method for CO2 capture is to dissolve CO2 in water to form carbonic acid. This reaction (CO2+H20→H2CO3(aq)) is remarkably slow but …
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Modeling, synthesis and characterization of zinc containing carbonic anhydrase active site mimics
Two structurally similar carbonic anhydrase active site mimics are explored computationally and experimentally in order to gain insight …
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Spatially Extended Kondo State in Magnetic Molecules Induced by Interfacial Charge Transfer
An extensive redistribution of spin density in TBrPP-Co molecules adsorbed on a Cu(111) surface is investigated by monitoring Kondo …
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Spatially Extended Kondo State in Magnetic Molecules Induced by Interfacial Charge Transfer
Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach
We present a systematic first-principles study of the equilibrium bond lengths, harmonic frequencies, dissociation energies, ground …
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Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach
Local Effects in the X-ray Absorption Spectrum of Salt Water
Both first-principles molecular dynamics and theoretical X-ray absorption spectroscopy have been used to investigate the aqueous …
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Local Effects in the X-ray Absorption Spectrum of Salt Water
Ab initio investigation of high multiplicity Σ+–Σ+ optical transitions in the spectra of CN and isoelectronic species
Based on high-level ab initio calculations, we predict the existence of a strong 4Σ+–4Σ+ optical transition (dav=1.6 D) near 328 nm (T …
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Ab initio investigation of high multiplicity Σ+–Σ+ optical transitions in the spectra of CN and isoelectronic species
First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity
We present here a computational study of reactions at a model complex of the SyrB2 enzyme active site. SyrB2, which chlorinates …
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First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity
A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
We present a detailed analysis of the addition-elimination reaction pathways for the gas-phase conversion of molecular hydrogen and …
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A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach
Transition-metal centers are the active sites for a broad variety of biological and inorganic chemical reactions. Notwithstanding this …
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Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach