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4 papers · 1 filter
Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet-Triplet Gap
Pierre-François Loos, Filippo Lipparini, Denis Jacquemin
Molecules that violate Hund's rule and exhibit an inverted gap between the lowest singlet and triplet excited states have attracted considerable attention due to their…
Reference Vertical Excitation Energies for Transition Metal Compounds
Denis Jacquemin, Fábris Kossoski, Franck Gam +2
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{Véril \textit{et al.}, \textit{W…
Excited states of polonium(IV): Electron correlation and spin-orbit coupling in the Po^{4+} free ion and in the bare and solvated [PoCl5]^- and [PoCl6]^{2-} complexes
Nadiya Zhutova, Florent Réal, Eric Renault +2
Polonium (Po, Z = 84) is a main-block element with poorly known physico-chemical properties. Not much information has been firmly acquired since its discovery by Marie and Pierre C…
Coordination and thermodynamic properties of aqueous protactinium(V) by first-principle calculations
Hanna Oher, Jeremy Delafoulhouze, Eric Renault +2
Protactinium ( = 91) is a very rare actinide with peculiar physico-chemical properties. Indeed, although one may naively think that it behaves similarly to either thorium or ura…