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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'ouvragefulltext -
PyADF -- A scripting framework for multiscale quantum chemistry
Journal of Computational Chemistry, Wiley, 2011, 32, 2328Compte-rendu et recension critique d'ouvragefulltext -
Molecules in condensed phase, the ab initio way: using embedding methods to calculate local properties of large-scale systems
Réunion du GDR2758 ``Agrégation, fragmentation et thermodynamique de systèmes moléculaires complexes isolés'', Toulouse, 01-11-2009, 01-11-2009 -
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 -
Exploration of excited, electron attachment and detachment states of (ultra)heavy halogen species with relativistic 4-component EOM-CC methods
12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Marburg, 02-09-2017, 02-09-2017 -
Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding
7th Molecular Quantum Mechanics, Lugano, 02-06-2013, 02-06-2013Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Relativistic Coupled Cluster theory for the Calculation of Ground and Excited State Energies and Molecular Properties
19th DIRAC Working Group Meeting 2016, Odensee, 29-05-2016, 30-05-2016 -
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...)