Predicting spin states of iron porphyrins with DFT methods including crystal packing effects and thermodynamic corrections
Mariusz Radoń
Abstract:Accurate computational treatment of spin states for transition metal complexes, exemplified by iron porphyrins, lies at the heart of quantum bioinorganic chemistry, but at the same time represents a great...
Accurate prediction of spin–state energetics for transition metal (TM) complexes is a compelling problem in applied quantum chemistry, with enormous implications for modeling catalytic reaction mechanisms and computational discovery of...
Accurate prediction of spin–state energetics for transition metal (TM) complexes is a compelling problem in applied quantum chemistry, with enormous implications for modeling catalytic reaction mechanisms and computational discovery of...
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