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Résultats 21-30 de 65
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Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules
AVS 64th International Symposium, Tampa, Florida, 31-10-2017, 31-10-2017 -
Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure
10th International Conference on f-Elements (ICFE-10), Lausanne, 03-09-2018, 03-09-2018 -
Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations
Journées de la solvatation, Lille, 08-10-2018, 08-10-2018Communication dans un congrès avec actes -
Accessing Properties of Large Actinide systems with Frozen-Density Embedding
Pacifichem, The International Chemical Congress of Pacific Basin Societies, Honolulu, Hawaii, 14-12-2015, 14-12-2015 -
Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
Annual Reports Section C: Physical Chemistry, Royal Society of Chemistry, 2012, 108, 222Compte-rendu et recension critique d'ouvrage -
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 -
Charged‐cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water
International Journal of Quantum Chemistry, Wiley, 05-01-2019, 119; 1, e25801Compte-rendu et recension critique d'ouvragetexte intégral -
Probing the unusual π-arene coordination of An-alkyl complexes (An = U, Th)
REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Marburg, 02-09-2017, 02-09-2017Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure
Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Strasbourg, 24-06-2018, 24-06-2018