Recherche
Résultats 81-90 de 92
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Effect of ligands on Pa<sup>5+</sup> and PaO<sup>3+</sup> relative stabilities: A computational study
53rd Journées des Actinides international conference, Lille, 15-04-2024, 15-04-2024 -
Ion hydration free energies and water surface potential in water nano drops: The cluster pair approximation and the proton hydration Gibbs free energy in solution
The Journal of Chemical Physics, American Institute of Physics, 07-11-2019, 151; 17, 174504Compte-rendu et recension critique d'ouvragetexte intégral -
Facing the challenge of predicting the standard formation enthalpies of n -butyl-phosphate species with ab initio methods
The Journal of Chemical Physics, American Institute of Physics, 28-06-2017, 146; 24, 244312Compte-rendu et recension critique d'ouvragetexte intégral -
Organic ion association in aqueous phase and ab initio -based force fields: The case of carboxylate/ammonium salts
The Journal of Chemical Physics, American Institute of Physics, 18-08-2017, 147, 161720Compte-rendu et recension critique d'ouvrage -
Structural, dynamical, and transport properties of the hydrated halides: How do At<sup>-</sup> bulk properties compare with those of the other halides, from F<sup>-</sup> to I<sup>-</sup>?
The Journal of Chemical Physics, American Institute of Physics, 28-03-2016, 144, 124513Compte-rendu et recension critique d'ouvrage -
Effective bond orders from two-step spin-orbit coupling approaches: The I<sub>2</sub>, At<sub>2</sub> , IO<sup>+</sup>, and AtO<sup>+</sup> case studies
The Journal of Chemical Physics, American Institute of Physics, 04-03-2015, 142, 094305Compte-rendu et recension critique d'ouvragetexte intégral -
A Molecular Scale Investigation of Organic/Inorganic Ion Selectivity at the Air–Liquid Interface
ACS Earth and Space Chemistry, ACS, 21-07-2022, 6; 7, 1698-1716Compte-rendu et recension critique d'ouvrage -
MD Investigation of the organic/inorganic ions selectivity at the air-liquid interface
SolvATE2020: Scientific Meeting of the GdR SolvATE, Online, 25-11-2020, 25-11-2020 -
Molecular level modeling of aerosol particles: inputs and limitations
European Virtual Workshop on Molecular Simulations of Atmospheric Systems, Virtual workshop, Lausanne, 02-06-2020, 02-06-2020 -
2020 et les premiers pas du « Cluster de recherche » OVERSEE (mOdélisation innoVante dEs aéRoSols dE radionucléidEs »
Journée scientifique IRePSE, Lille, 13-11-2020, 13-11-2020