35 citations · 205 across the 16 of their papers we have counts for
16 papers
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…
Geometries, interaction energies and bonding in [Po(HO)] and [PoCl] complexes
Nadiya Zhutova, Florent Réal, Valérie Vallet +1
Polonium (Z = 84) is one of the rarest elements on Earth. More than a century after its discovery, its chemistry remains poorly known and even basic questions are not yet satisfact…
Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques
Matteo De Santis, Diego Sorbelli, Valerie Vallet +3
The Frozen Density Embedding scheme represents an embedding method in which environmental effects onto a given subsystem are included by representing the other subsystems making up…
Structural and thermodynamics properties of pure phase alkanes, monoamides and alkane/monoamide mixtures with an ab initio based force-field model
Abdelmounaim Failali, Eléonor Acher, Dominique Guillaumont +2
A polarizable force-field (FF) model for short- and long-alkane chains and amide derivatives was constructed based solely on accurate quantum chemical (QC) calculations. First, the…
Environment effects on X-ray absorption spectra with quantum embedded real-time Time-dependent density functional theory approaches
Matteo De Santis, Valérie Vallet, André Severo Pereira Gomes
In this work we implement the real-time time-dependent block-orthogonalized Manby-Miller embedding (rt-BOMME) approach alongside our previously developed real-time frozen density e…