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Liu et al. (2016) "DFTB parameterization of Mo, C, H, O and Si for studying hydrogenation reactions" https://t.co/xGNAEGC9S6 #CompChem
Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide
Overview of attention for article published in Theoretical Chemistry Accounts, June 2016