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Résultats 51-58 de 58
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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'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 -
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 -
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'ouvragetexte intégral -
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'ouvragetexte intégral -
2020 et les premiers pas du « Cluster de recherche » OVERSEE (mOdélisation innoVante dEs aéRoSols dE radionucléidEs »
Journée scientifique IRePSE, Lille, 13-11-2020, 13-11-2020 -
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'ouvragetexte intégral -
Investigation of the behavior of tropospheric relevant compounds at the interface gas/organic acid aerosols: An ONIOM QM/MM study
EGU General Assembly 2021, Online, 19-04-2021, 19-04-2021