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Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>U</mml:mi></mml:math>Approach
Transition-metal centers are the active sites for a broad variety of biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to describe energetics, multiplet structures, reaction barriers, and geometries around the active sites. We suggest here an alternative approach, derived from …