4 citations · 4 across the 1 of their papers we have counts for
8 papers · 1 filter
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…
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…
Conformational Landscape of Oxygen-Containing Naphthalene Derivatives
Manuel Goubet, Marie-Aline Martin-Drumel, Florent Réal +2
Polycyclic aromatic compounds (PACs) constitute an important class of molecules found in various environments and are considered important pollutants of the Earth's atmosphere. In…
Investigating solvent effects on the magnetic properties of molybdate ions (MoO) with relativistic embedding
Loïc Halbert, Małgorzata Olejniczak, Valérie Vallet +1
We investigate the ability of mechanical and electronic density functional theory (DFT)-based embedding approaches to describe the solvent effects on nuclear magnetic resonance (NM…
Investigation of the luminescence of (X=Cl, Br) complexes in organic phase using time-resolved laser-induced fluorescence spectroscopy and quantum chemical simulations
Hanna Oher, Florent Réal, Thomas Vercouter +1
The luminescence properties of the complex in an organic phase, especially the influence of large organic counter cations, have been studied by time-reso…
Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation automated engine
Eléonor Acher, Michel Masella, Valérie Vallet +1
In the context of nuclear fuel recycling and environmental issues, the understanding of the properties of radio-elements with various approaches remains a challenge regarding their…