35 citations · 205 across the 16 of their papers we have counts for
4 papers · 1 filter
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…
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…