Recherche
Résultats 1-10 de 12
-
The DIRAC code for relativistic molecular calculations
Journal of Chemical Physics, American Institute of Physics, 26-05-2020, 152, 204104Compte-rendu et recension critique d'ouvragetexte intégral -
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 -
Electronic states of (ultra) heavy halogen species with four-component based equation of motion coupled cluster methods
MESM2018 Molecular Electronic Structure, Metz, 28-08-2018, 28-08-2018 -
Exploration of excited, electron attachment and detachment states of (ultra)heavy halogen species with relativistic 4-component EOM-CC methods
12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Marburg, 02-09-2017, 02-09-2017 -
Relativistic Coupled Cluster theory for the Calculation of Ground and Excited State Energies and Molecular Properties
19th DIRAC Working Group Meeting 2016, Odensee, 29-05-2016, 30-05-2016 -
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...) -
Development of Theoretical Tools for Modeling Core and Valence Spectroscopies and their Applications to Species of Atmospheric Interest
JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Visioconférence, 02-11-2020, 02-11-2020Autre communication scientifique (congrès sans actes - poster - séminaire...) -
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
Journal of Chemical Physics, American Institute of Physics, 07-11-2018, 149, 174113Compte-rendu et recension critique d'ouvragetexte intégral -
Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory
Physical Review Letters, American Physical Society, 28-12-2018, 121, 266001Compte-rendu et recension critique d'ouvragetexte intégral -
Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations
257th American Chemical Society National Meeting, Orlando, 31-01-2019, 31-03-2019