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Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species
Plutonium Futures 2020, Montpellier, 07-06-2020, 07-06-2020Communication dans un congrès avec actes -
Complexation of Cm(III) and Eu(III) with aqueous phosphate: a combined luminescence, thermodynamic, and ab initio study
11th international conference on f elements, Strasbourg, 22-08-2023, 22-08-2023 -
Excited states of polonium(IV): electron correlation and spin–orbit coupling in the Po4+ free ion and in the bare and solvated [PoCl5]− and [PoCl6]2− complexes
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2023, 25, 24603-24612Article dans une revue scientifique -
Predicting solvent effects on the photoelectron spectra of halide ions with WFT-in-DFT embedding
1res Journées Scientifiques du GDR 2035 SolvATE, Nancy, 16-05-2018, 16-05-2018 -
Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding
48th Symposium on Theoretical Chemistry (STC 2012), Karlsruhe, 23-09-2012, 23-09-2012Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Realistic <i>ab initio</i> spectroscopy of f elements in aqueous solution
10th International Conference on f-Elements (ICFE-10), Lausanne, 03-09-2018, 03-09-2018Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Unraveling the structure and the excited state dynamics of the aqueous cerium(III) ion by combined experimental and theoretical approaches
46èmes Journées des Actinides (46th JdA), Alpes d'Huez, 16-03-2016, 16-03-2016 -
Benchmarking Electronic Structure Calculations on the Bare UO<sub>2</sub><sup>2+</sup> ion: How Different are Single and Multireference Electron Correlation Methods?
Journal of Physical Chemistry A, American Chemical Society, 16-07-2009, 113, 12504---12511Compte-rendu et recension critique d'ouvrage -
Caractérisation des Radioéléments par Modélisation Moléculaire
COLLOQUE MÉTALLO-MIX -- Les éléments métalliques : un trait d’union entre les sciences, Paris, 03-10-2019, 03-10-2019 -
Vision lilloise de la modélisation moléculaire de systèmes complexes environnés
Rencontres Prospectives 2019 : "Modélisations multi-échelle", Nantes, 11-06-2019, 11-06-2019