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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 -
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 -
Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations
Journée de la solvatation, Lille, 08-10-2018, 08-10-2018 -
Theoretical modelling of optical and thermodynamical properties of actinide (U, Np, Pu,...) complexes
46th Conference of the European Group on Atomic Systems, Lille, 01-07-2014, 01-07-2014Autre communication scientifique (congrès sans actes - poster - séminaire...) -
The role of spin-orbit coupling on the chemical bonding in At<sub>2</sub> and AtO<sup>+</sup>: analysis via effective bond orders
WATOC 2014, Santiago de Chile, 05-10-2014, 05-10-2014 -
Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case.
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 21-08-2013, 15; 36, 15153-62Compte-rendu et recension critique d'ouvrage -
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 -
Molecules in condensed phase, the ab initio way: using embedding methods to calculate local properties of large-scale systems
Réunion du GDR2758 ``Agrégation, fragmentation et thermodynamique de systèmes moléculaires complexes isolés'', Toulouse, 01-11-2009, 01-11-2009 -
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...) -
Effective bond orders from spin-orbit configuration interaction approaches
New Frontiers of Relativistic Quantum Chemistry, Pékin, 13-06-2015Autre communication scientifique (congrès sans actes - poster - séminaire...)