Recherche
Résultats 11-20 de 120
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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 -
Investigation of the adsorption of CH<sub>3</sub>I on NaCl and ice surfaces
RCP21-Rencontres de Chimie-Physique 2021-SCF21, Sète, 20-09-2021, 20-09-2021 -
QM/MM determination of adsorption energies of small molecules on interstellar ice surfaces
The ModSim Conference Series, Online, 27-05-2021, 27-05-2021 -
Absolute photoabsorption cross-sections of methanol for terrestrial and astrophysical relevance
Journal of Physical Chemistry A, American Chemical Society, 15-10-2020, 124; 41, 8496-8508Compte-rendu et recension critique d'ouvragetexte intégral -
A Topological Data Analysis Perspective on Non-Covalent Interactions in Relativistic Calculations
International Journal of Quantum Chemistry, Wiley, 17-12-2019, e26133Compte-rendu et recension critique d'ouvragetexte intégral -
Theoretical core spectroscopy of molecules interacting with ice surfaces
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...) -
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 -
Exploring the complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental and ab initio study
Migration 2023, Nantes, 24-09-2023, 24-09-2023Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Complexation of neptunium(V) with aqueous phosphate using a dual experimental and quantum chemical approach
Migration 2023, Nantes, 24-09-2023, 24-09-2023Autre communication scientifique (congrès sans actes - poster - séminaire...)