Project type
Now showing items 1-20 of 29
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Assessing MP2 frozen natural orbitals for relativistic electronic structure
Workshop of the GDR quantum gases, Lille, 24-10-2022, 24-10-2022Autre communication scientifique (congrès sans actes - poster - séminaire...) -
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'ouvragefulltext -
Core Excitations of Uranyl in Cs<sub>2</sub>UO<sub>2</sub>Cl<sub>4</sub> from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations
INORGANIC CHEMISTRY, American Chemical Society, 11-07-2023, 62, 11589-11601Compte-rendu et recension critique d'ouvragefulltext -
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'ouvragefulltext -
Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy
2024 MRS Spring Meeting, Seattle, 22-04-2024, 22-04-2024Autre communication scientifique (congrès sans actes - poster - séminaire...) -
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'ouvragefulltext -
Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
Journal of Chemical Theory and Computation, American Chemical Society, 08-09-2020, 16; 9, 5695-5711Compte-rendu et recension critique d'ouvragefulltext -
Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework
REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Assisi, 26-09-2022, 26-09-2022Autre communication scientifique (congrès sans actes - poster - séminaire...) -
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...) -
Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures
Journal of Chemical Theory and Computation, American Chemical Society, 23-01-2024, 20; 2, 677–694Compte-rendu et recension critique d'ouvragefulltext -
Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory
Journal of Chemical Theory and Computation, American Chemical Society, 26-12-2023, 19; 24, 9248-9259Compte-rendu et recension critique d'ouvragefulltext -
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'ouvragefulltext -
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'ouvragefulltext -
Incorporating many-body and environment effects on luminescence and core spectroscopies
GDR NBODY GENERAL MEETING 2022, Toulouse, 10-01-2022, 10-01-2022Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
The Journal of Chemical Physics, American Institute of Physics, 2024, 160; 16, 162503Compte-rendu et recension critique d'ouvragefulltext -
Modeling environment effect on heavy-element compounds
Comprehensive Computational Chemistry, Elsevier, 2024, 3Partie d'ouvrage -
Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations
Pré-publication ou Document de travailfulltext -
Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations
The Journal of Chemical Physics, American Institute of Physics, 19-08-2022, 157, 074313Compte-rendu et recension critique d'ouvragefulltext -
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, 31-08-2022Autre 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
REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Assisi, 26-09-2022, 26-09-2022Autre communication scientifique (congrès sans actes - poster - séminaire...)