A conundrum for density functional theory

2017/01/05 by Sharon Hammes-Schiffer, Sharon Hammes‐Schiffer · 16 citations
Physics and Astronomy · Chemical Engineering · Chemistry · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Inorganic Fluorides and Related Compounds

paper · doi:10.1126/science.aal3442

Abstract

DFT studies may sometimes get the right results for the wrong reasons

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