The Impact of Computational Methods on Transition Metal-containing Species
Description:
Quantum chemistry methodologies can be used to address a wide variety of chemical problems. Key to the success of quantum chemistry methodologies, however, is the selection of suitable methodologies for specific problems of interest, which often requires significant assessment. To gauge a number of methodologies, the utility of density functionals (BLYP, B97D, TPSS, M06L, PBE0, B3LYP, M06, and TPSSh) in predicting reaction energetics was examined for model studies of C-O bond activation of met…
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Date:
December 2015
Creator:
Wang, Jiaqi (Physical chemistry researcher)
Partner:
UNT Libraries