Recherche
Résultats 111-120 de 134
-
Core-Level X-Ray Spectroscopies With Relativistic Hamiltonians: The Uranyl Ion Case
57th Symposium on Theoretical Chemistry - Universität Würzburg, Würzburg, 20-09-2021Autre communication scientifique (congrès sans actes - poster - séminaire...)texte intégral -
Investigation of the behavior of tropospheric relevant compounds at the interface gas/organic acid aerosols: An ONIOM QM/MM study
EGU General Assembly 2021, Online, 19-04-2021, 19-04-2021 -
Relativistic correlated calculations of the thermodynamic properties of gaseous plutonium oxides
ISTCP IX 2016 Conference, Grand Forks, 17-07-2016, 17-07-2016Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Investigation of the spectroscopic and thermodynamics properties of gaseous plutonium oxides
Workshop Excited States Simulations: Bridging Scales, Marseille, 07-11-2016, 07-11-2016Autre communication scientifique (congrès sans actes - poster - séminaire...) -
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 -
Relativistic equation of motion coupled cluster theory
Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Lille, 08-01-2020, 08-01-2020 -
The electronic structure of the triiodide ion from relativistic correlated calculations: a comparison of different methodologies.
The Journal of Chemical Physics, American Institute of Physics, 14-08-2010, 133; 6, 064305Compte-rendu et recension critique d'ouvragetexte intégral -
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states
The Journal of Chemical Physics, American Institute of Physics, 07-11-2018, 149, 174113Compte-rendu et recension critique d'ouvragetexte intégral -
Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations
Journée de la solvatation, Lille, 08-10-2018, 08-10-2018