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Résultats 41-50 de 54
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Uranium(IV) alkyl cations: synthesis, structures, comparison with thorium(IV) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity
Chemical Science, The Royal Society of Chemistry, 10-11-2022, 13, 13748-13763Compte-rendu et recension critique d'ouvragetexte intégral -
Core Excitations of Uranyl in Cs<sub>2</sub>UO<sub>2</sub>Cl<sub>4</sub> from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations
Inorganic Chemistry, American Chemical Society, 11-07-2023, 62, 11589-11601Compte-rendu et recension critique d'ouvragetexte intégral -
X-ray Absorption Spectra and Photoionization of Actinide Compounds with Relativistic Electronic Structure Approaches
ATAS-AnXAS, Grenoble, 17-10-2022, 31-08-2022Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Determining core electron binding energies with four-component based EOM-CCSD approaches
Torun's Astrochemistry, theoretical Spectroscopy and Quantum chemistry group Minisymposium, Torún, 30-10-2020, 30-10-2020 -
Exploration of the Core Valence Separation approximation to obtain the ionization potentials of the core electrons by the EOM-CCSD method according to a 4-component relativistic approach
Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Lille, 08-01-2020, 08-01-2020Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Modeling environment effect on heavy-element compounds
Comprehensive Computational Chemistry, Elsevier, 2024, 3Partie d'ouvrage -
Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework
REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Assisi, 26-09-2022, 26-09-2022Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
Journal of Chemical Theory and Computation, American Chemical Society, 08-09-2020, 16; 9, 5695-5711Compte-rendu et recension critique d'ouvragetexte intégral -
Investigating solvent effects on the magnetic properties of molybdate ions (MoO<sub>4</sub><sup>2-</sup>) with relativistic embedding
International Journal of Quantum Chemistry, Wiley, 01-11-2020, e26207Compte-rendu et recension critique d'ouvragetexte intégral -
Theoretical core spectroscopy of molecules interacting with ice surfaces
Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Lille, 08-01-2020, 08-01-2020Autre communication scientifique (congrès sans actes - poster - séminaire...)