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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