35 citations · 205 across the 16 of their papers we have counts for
4 papers · 1 filter
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…
NaCl salts in finite aqueous environments at the fine particle marine aerosol scale
Valérie Vallet, Jonathan Coles, Florent Réal +2
We investigated isolated sodium/chloride aqueous droplets at the microscopic level, which comprise from about 5k to 1M water molecules and whose salt concentrations are 0.2 (bra…
Reactivity of Ru oxides with air radiolysis products investigated by theoretical calculations
Faoulat Miradji, Sidi M. O. Souvi, Laurent Cantrel +2
Quantitative predictions of the release of volatile radiocontaminants of ruthenium (Ru) in the environment from either nuclear power plants (NPP) or fuel recycling accidents presen…