699 citations · 768 across the 4 of their papers we have counts for
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physics.chem-ph2020★ 699 cited
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
physics.chem-ph2008★ 26 cited
Quantum and classical vibrational relaxation dynamics of N-methylacetamide on ab initio potential energy surfaces
Hiroshi Fujisaki, Kiyoshi Yagi, Kimihiko Hirao +2
Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, a quartic force field of isolated N-methylacetamide is constructed. Taking into account 24 vibrati…