Przeglądaj Instytut Chemii Organicznej PAN według autora "Andrada, Diego M."
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Path-dependency of energy decomposition analysis & the elusive nature of bonding
Poater, Jordi; Andrada, Diego M.; Solà, Miquel; Foroutan-Nejad, Cina (Royal Society of Chemistry, 2022)Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with the D2h symmetry point group. For ...