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Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations
Pré-publication ou Document de travailtexte intégral -
Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes
Journal of Chemical Physics, American Institute of Physics, 07-2014, 141; 4Compte-rendu et recension critique d'ouvragetexte intégral -
Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.
Journal of Chemical Physics, American Institute of Physics, 28-01-2012, 136; 4, 044104Compte-rendu et recension critique d'ouvragetexte intégral -
On the calculation of molecular properties of heavy element systems with ab initio approaches: from gas-phase to complex systems
Universite de Lille, 16-12-2016Habilitation à diriger des recherchestexte intégral -
Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures
Journal of Chemical Theory and Computation, American Chemical Society, 09-08-2021, 17, 5509--5529Compte-rendu et recension critique d'ouvragetexte intégral -
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
Journal of Chemical Physics, American Institute of Physics, 19-08-2022, 157, 074313Compte-rendu et recension critique d'ouvragetexte intégral -
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 -
Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
31-01-2024Pré-publication ou Document de travailtexte intégral