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The DIRAC code for relativistic molecular calculations
Journal of Chemical Physics, American Institute of Physics, 26-05-2020, 152, 204104Compte-rendu et recension critique d'ouvragetexte intégral -
Solvatochromic shifts from coupled-cluster theory embedded in density functional theory.
Journal of Chemical Physics, American Institute of Physics, 14-09-2013, 139; 10, 104106Compte-rendu et recension critique d'ouvrage -
The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices
Journal of Chemical Physics, American Institute of Physics, 2012, 137, 084308Compte-rendu et recension critique d'ouvragetexte intégral -
The electronic structure of the triiodide ion from relativistic correlated calculations: a comparison of different methodologies.
Journal of Chemical Physics, American Institute of Physics, 14-08-2010, 133; 6, 064305Compte-rendu et recension critique d'ouvragetexte intégral -
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states
Journal of Chemical Physics, American Institute of Physics, 07-11-2018, 149, 174113Compte-rendu et recension critique d'ouvragetexte intégral -
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 -
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