382 citations · 1.7k across the 40 of their papers we have counts for
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physics.chem-ph2022★ 46 cited
Quantum dynamics using path integral coarse-graining
Félix Musil, Iryna Zaporozhets, Frank Noé +2
Vibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be app…
cond-mat.mtrl-sci2022
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Benjamin Xu Shi, Venkat Kapil, Andrea Zen +3
The O vacancy (Ov) formation energy, , is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catal…