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Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding
48th Symposium on Theoretical Chemistry (STC 2012), Karlsruhe, 23-09-2012, 23-09-2012Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes
Journal of Chemical Physics, American Institute of Physics, 07-2014, 141; 4Compte-rendu et recension critique d'ouvragetexte intégral -
Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.
Journal of Chemical Physics, American Institute of Physics, 28-01-2012, 136; 4, 044104Compte-rendu et recension critique d'ouvragetexte intégral -
Benchmarking Electronic Structure Calculations on the Bare UO<sub>2</sub><sup>2+</sup> ion: How Different are Single and Multireference Electron Correlation Methods?
Journal of Physical Chemistry A, American Chemical Society, 16-07-2009, 113, 12504---12511Compte-rendu et recension critique d'ouvrage -
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 -
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'ouvragetexte intégral -
Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure
GDR NBODY GENERAL MEETING 2022, Toulouse, 10-01-2022, 10-01-2022 -
Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
Journal of Chemical Physics, American Institute of Physics, 09-06-2022, 156, 224108Compte-rendu et recension critique d'ouvragetexte intégral -
Electronic structure of actinide systems from relativistic correlated and quantum embedding approaches
Topical meeting on Condensed-Matter Chemistry on Actinides: The Kumatori meeting 2021, Kyoto, 10-02-2021, 10-02-2021 -
Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
Webinar...a way to REHE2022, Online, 25-11-2021, 25-11-2021