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Calculating NMR shieldings and indirect spin-spin couplings of heavy element species in solution with relativistic molecular ab initio approaches
Réunion RMN Grand Bassin Parisien, Villeneuve d'Ascq, 20-11-2018, 20-11-2018 -
Spectroscopy of heavy elements species in the condensed phase: a theoretical perspective
Physicochemical Colloquium, Braunschweig, 15-11-2016, 15-11-2016 -
Theoretical study on ThF+, a prospective system in search of time-reversal violation
New Journal of Physics, Institute of Physics: Open Access Journals, 04-2015, 17; 4, 043005Compte-rendu et recension critique d'ouvragefulltext -
Combined experimental and theoretical investigations of the heavy highlight electromobility. (I- and At-)
Les XIIIèmes Journées Nationales de Radiochimie, Nantes, 04-10-2012, 04-10-2012Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Calculation of nuclear magnetic resonance shielding tensor using frozen density embedding in the relativistic framework
16th International Conference on Density Functional Theory and its Applications, Debrecen, 31-08-2015, 31-08-2015Autre communication scientifique (congrès sans actes - poster - séminaire...) -
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...) -
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 -
Applied Computational Actinide Chemistry
Computational Methods in Lanthanide and Actinide Chemistry, John Wiley and Sons, 01-04-2015Partie d'ouvrage -
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 -
Solvent effects on NMR shielding of MoO<sub>4</sub><sup>2-</sup> via relativistic Frozen Density Embedding
1res Journées Scientifiques du GDR 2035 SolvATE, Nancy, 16-05-2018, 16-05-2018