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Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations
Journée de la solvatation, Lille, 08-10-2018, 08-10-2018 -
Theoretical modelling of optical and thermodynamical properties of actinide (U, Np, Pu,...) complexes
46th Conference of the European Group on Atomic Systems, Lille, 01-07-2014, 01-07-2014Autre communication scientifique (congrès sans actes - poster - séminaire...) -
The role of spin-orbit coupling on the chemical bonding in At<sub>2</sub> and AtO<sup>+</sup>: analysis via effective bond orders
WATOC 2014, Santiago de Chile, 05-10-2014, 05-10-2014 -
Towards an efficient ab-initio description of environment effects: Solvatochromic shifts from coupled-cluster theory embedded in density-functional theory
48th Symposium on Theoretical Chemistry (STC 2012), Karlsruhe, 23-09-2012, 23-09-2012Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case.
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 21-08-2013, 15; 36, 15153-62Compte-rendu et recension critique d'ouvrage -
Analysis of parity violation in chiral molecules.
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13; 3, 864-876Compte-rendu et recension critique d'ouvragetexte intégral -
PyADF -- A scripting framework for multiscale quantum chemistry
Journal of Computational Chemistry, Wiley, 2011, 32, 2328Compte-rendu et recension critique d'ouvragetexte intégral -
Revised double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf-Hg.
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2010, 125, 97Compte-rendu et recension critique d'ouvragetexte intégral -
Relativistic correlated calculations of the thermodynamic properties of gaseous plutonium oxides
ISTCP IX 2016 Conference, Grand Forks, 17-07-2016, 17-07-2016Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Electronic states of (ultra) heavy halogen species with four-component based equation of motion coupled cluster methods
MESM2018 Molecular Electronic Structure, Metz, 28-08-2018, 28-08-2018