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Towards an efficient ab-initio description of environment effects: Solvatochromic shifts from coupled-cluster theory embedded in density-functional theory
14th ICQC (International Conference of Quantum Chemistry), Boulder, 25-06-2012, 25-06-2012Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Towards an efficient ab-initio description of environment effects: Solvatochromic shifts from coupled-cluster theory embedded in density-functional theory
7th Molecular Quantum Mechanics, Lugano, 02-06-2013, 02-06-2013Autre communication scientifique (congrès sans actes - poster - séminaire...) -
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 -
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 -
Relativistic double-zeta, triple-zeta end quadruple zeta basis sets for the lanthanide elements La-Lu
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2010, 127, 369Compte-rendu et recension critique d'ouvragetexte intégral -
Electronic spectroscopy of UO2(2+), NUO(+) and NUN: an evaluation of time-dependent density functional theory for actinides.
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 07-04-2011, 13, 6249-59Compte-rendu et recension critique d'ouvragetexte intégral -
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'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