35 citations · 139 across the 7 of their papers we have counts for
7 papers
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…
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…
Accurate Predictions of Volatile Plutonium Thermodynamic Properties
Sophie Kervazo, Florent Réal, François Virot +2
The ability to predict the nature and amounts of plutonium emissions in industrial accidents, such as in solvent fires at PUREX nuclear reprocessing facilities, is a key concern of…
Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory
Yassine Bouchafra, Avijit Shee, Florent Real +2
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X, X = F-At) in water. This approach is based on ele…
Facing the challenge of predicting the standard formation enthalpies of n-butyl-phosphate species with ab initio methods
Mohamad Saab, Florent Réal, Martin Šulka +3
Tributyl-phosphate (TBP), a ligand used in the PUREX liquid-liquid separation process of spent nuclear fuel, can form explosive mixture in contact with nitric acid, that might lead…
On the Multi-Reference Nature of Plutonium Oxides: PuO, PuO, PuO and PuO(OH)
Katharina Boguslawski, Florent Réal, Paweł Tecmer +5
Actinide-containing complexes present formidable challenges for electronic structure methods due to the large number of degenerate or quasi-degenerate electronic states arising fro…