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cond-mat.mtrl-sci2026
Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry
Ethan A. Vo, Hung T. Vuong, Zachary K. Goldsmith +7
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reac…
cond-mat.mtrl-sci2023
Performance of periodic EOM-CCSD for band gaps of inorganic semiconductors and insulators
Ethan A. Vo, Xiao Wang, Timothy C. Berkelbach
We calculate the band gaps of 12 inorganic semiconductors and insulators composed of atoms from the first three rows of the periodic table using periodic equation-of-motion coupled…