Recherche
Résultats 1-10 de 28
-
Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian
Journal of Chemical Theory and Computation, American Chemical Society, 04-05-2021, 17; 6, 3583-3598Compte-rendu et recension critique d'ouvragetexte intégral -
Environment effects on X-ray absorption spectra with quantum embedded real-time Time-dependent density functional theory approaches
Frontiers in Chemistry, Frontiers Media, 28-02-2022Compte-rendu et recension critique d'ouvragetexte intégral -
Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species
ATAS-AnXAS, Grenoble, 17-10-2022, 31-08-2022 -
How does bending the uranyl unit influence its spectroscopy and luminescence
Inorganic Chemistry, American Chemical Society, 06-06-2023, 62, 9273−9284Compte-rendu et recension critique d'ouvragetexte intégral -
Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species
REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Assisi, 26-09-2022, 26-09-2022 -
Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 01-10-2021, 23, 22330-22343Compte-rendu et recension critique d'ouvragetexte intégral -
Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations
Pré-publication ou Document de travailtexte intégral -
Theoretical study of the I<sup>+</sup> + I<sup>-</sup> mutual neutralization reaction
PHYSICAL REVIEW A, American Physical Society, 13-02-2023, 107, 022808Compte-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 -
Modeling environment effect on heavy-element compounds
Comprehensive Computational Chemistry, Elsevier, 2024, 3Partie d'ouvrage