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What is DFT Applications in Transition Metal Chemistry about?

This document reviews density functional theory (DFT) and its application to transition metal chemistry. DFT describes electronic states using electron density rather than wave functions. It scales favorably for large systems compared to wave function theory. DFT is well-suited for transition metals due to static electron correlation from nearly degenerate states. The review covers functional types, software, validation tests, and applications of DFT to transition metal properties, reactivity, and catalysis

Author

ANDERSON RUBIO CLEVES

Language

EN