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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 -
Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework
Workshop of the GDR quantum gases, Lille, 24-10-2022, 24-10-2022Autre communication scientifique (congrès sans actes - poster - séminaire...) -
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 -
Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques
Journal of Chemical Theory and Computation, American Chemical Society, 11-10-2022, 18; 10, 5992–6009Compte-rendu et recension critique d'ouvragetexte intégral -
The DIRAC code for relativistic molecular calculations
The Journal of Chemical Physics, American Institute of Physics, 26-05-2020, 152, 204104Compte-rendu et recension critique d'ouvragetexte intégral -
Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method
29th Rare Earth Research Conference (RERC29), Philadelphia, 26-06-2022, 26-06-2022 -
Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
The Journal of Chemical Physics, American Institute of Physics, 09-06-2022, 156, 224108Compte-rendu et recension critique d'ouvragetexte intégral -
Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
Webinar...a way to REHE2022, Online, 25-11-2021, 25-11-2021 -
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 -
Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution with relativistic quantum embedding calculations
Physical Chemistry Chemical Physics; 24, Royal Society of Chemistry, 18-05-2022, 14390-14407Compte-rendu et recension critique d'ouvragetexte intégral