Valérie Vallet
250
Documents
Publications
Effect of ligands on Pa5+ and PaO3+ relative stabilities: A computational study53rd Journées des Actinides international conference, Apr 2024, Lille, France
Communication dans un congrès
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Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy2024 MRS Spring Meeting, Apr 2024, Seattle, United States
Communication dans un congrès
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Chemistry and speciation of protactinium – a theoretical study53rd Journées des Actinides international conference, Apr 2024, Lille, France
Communication dans un congrès
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Coordination and thermodynamic properties of aqueous protactinium(V) by computational chemistry techniquesMigration 2023, Sep 2023, Nantes, France
Communication dans un congrès
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Relativistic Quantum Chemistry - Exploring the electronic structure of Ln and An systemsQuantum Science Gathering - Château Balleroy, Sep 2023, Balleroy, France
Communication dans un congrès
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Effect of inorganic ligands on Pa5+ and PaO3+ relative stabilities: A computational studyWebinaire du GDR SciNEE, Oct 2023, Online, France
Communication dans un congrès
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Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method11th international conference on f elements, Aug 2023, Strasbourg, France
Communication dans un congrès
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Effect of inorganic ligands on Pa5+ and PaO3+ relative stabilities: A computational study11th international conference on f elements, Aug 2023, Strasbourg, France
Communication dans un congrès
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The electronic structure of actinides tailored by relativistic quantum chemistry approaches: applications to X-ray spectroscopiesEuropean Conference on Computational and Theoretical Chemistry (CompChem 2023), Aug 2023, Thessaloniki, Greece
Communication dans un congrès
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Chemistry and speciation of protactinium – a first principles study2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France
Communication dans un congrès
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Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, United States
Communication dans un congrès
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Surface spectroscopic analysis of aqueous phase iodine oxides : Electron binding energy and surface propensityiCACGP-IGAC joint International Atmospheric Chemistry conference, Sep 2022, Manchester, United Kingdom
Communication dans un congrès
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IO radical yields from iodide oxidation by ozone on aqueous aerosol proxy surfacesA Molecular Level Understanding of Atmospheric Aerosols (MUOAA 2022), May 2022, Los Angeles, United States
Communication dans un congrès
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Exploring excited state potential energy profile and luminescence properties of f-element complexes by TRLFS and ab initio methodJournées plénières 2022 du GDR EMIE, Jun 2022, Dunkerque, France
Communication dans un congrès
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Apports de la modélisation théorique à la radiochimie moléculaire2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France
Communication dans un congrès
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Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element speciesATAS-AnXAS, Oct 2022, Grenoble, France
Communication dans un congrès
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Incorporating many-body and environment effects on luminescence and core spectroscopiesGDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France
Communication dans un congrès
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ONIOM QM/MM investigation of the iodide oxidation by ozone on particleA Molecular Level Understanding of Atmospheric Aerosols (MUOAA 2022), May 2022, Los Angeles, United States
Communication dans un congrès
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Quantum chemical investigation of intramolecular hydrogen bonds in oxygenated aromatic molecules: influence of ring size, donor/acceptor groups and substituantsInternational Symposium on Molecular Spectroscopy, Jun 2022, Champaign, United States
Communication dans un congrès
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Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide speciesPlutonium Futures: The Science 2022, Sep 2022, Avignon, France
Communication dans un congrès
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Chemistry and speciation of protactinium – a first principles studyATAS-AnXAS, Oct 2022, Grenoble, France
Communication dans un congrès
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Complexation of Cm(III) with aqueous phosphates at elevated temperatures: a luminescence, thermodynamic, and ab initio studyPlutonium Futures: The Science 2022, Sep 2022, Avignon, France
Communication dans un congrès
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Quantum chemical investigation of intramolecular hydrogen bonds in oxygenated aromatic molecules: influence of ring size, donor/acceptor groups and substituantsJournées plénières 2022 du GDR EMIE, Jun 2022, Dunkerque, France
Communication dans un congrès
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Probing luminescence properties and photo reactivity of f-element complexes with ab initio methodsAngular Momentum, Nov 2022, Online, United States
Communication dans un congrès
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Photodynamics of lanthanide and actinide complexes1er Workshop "Dialogue théorie-expérience en sciences ultrarapides'' - Réunion Plénière du GDR U.P 2022, Dec 2022, Paris, France
Communication dans un congrès
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Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element speciesREHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy
Communication dans un congrès
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Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio methodActinide revisited 2022, Sep 2022, Dresden, Germany
Communication dans un congrès
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Chemistry, spectroscopy and speciation of protactinium29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, France
Communication dans un congrès
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Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio methodATAS-AnXAS Workshop, Oct 2022, Grenoble, France
Communication dans un congrès
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Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium(IV) by monoamide and carbamide extractantsJdA-2021: 50èmes Journées des Actinides, Mar 2021, Rennes, France
Communication dans un congrès
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Nuclear recycling process: the new extracting molecules bring new challenges for molecular modellingSolvATE2021: Scientific Meeting of the GdR SolvATE, Dec 2021, Villeneuve d'Ascq, France
Communication dans un congrès
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Electronic structure of actinide systems from relativistic correlated and quantum embedding approachesTopical meeting on Condensed-Matter Chemistry on Actinides: The Kumatori meeting 2021, Feb 2021, Kyoto, Japan
Communication dans un congrès
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Relativistic equation of motion coupled cluster theoryPremière réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France
Communication dans un congrès
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Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide speciesInternational Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States
Communication dans un congrès
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A combined ab initio and time-resolved laser-induced fluorescence study of uranium-ligand interactionsJTMS 2020 : Journées "Théorie, Modélisation et Simulation", Nov 2020, Visioconférence, France
Communication dans un congrès
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Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio methodsInternational Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States
Communication dans un congrès
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2020 et les premiers pas du « Cluster de recherche » OVERSEE (mOdélisation innoVante dEs aéRoSols dE radionucléidEs »Journée scientifique IRePSE, Nov 2020, Lille, France
Communication dans un congrès
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Vision lilloise de la modélisation moléculaire de systèmes complexes environnésRencontres Prospectives 2019 : "Modélisations multi-échelle", Jun 2019, Nantes, France
Communication dans un congrès
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Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations257th American Chemical Society National Meeting, American Chemical Society, Jan 2019, Orlando, United States
Communication dans un congrès
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Theoretical study of Plutonium complexes with monoamides12th European Conference on Computational Theoretical Chemistry, Sep 2019, Perugia, Italy
Communication dans un congrès
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Relativistic equation of motion coupled cluster based on four-compoment HamiltoniansISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway
Communication dans un congrès
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ALAMBIC, a simulation tool to assess the red-oils hazards in reprocessing facilities49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy
Communication dans un congrès
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Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic PropertiesComputation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France
Communication dans un congrès
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Testing thermal scattering law for light water at 600 k using vesta 2.2.0 depletion calculations11th International conference on Nuclear Criticality Safety, ICNC 2019, Sep 2019, PARIS, France
Communication dans un congrès
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Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France
Communication dans un congrès
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Exploring excited state potential energy profile and luminescence properties of uranyl complexes by TRLFS and ab initio methods49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy
Communication dans un congrès
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Caractérisation des Radioéléments par Modélisation MoléculaireCOLLOQUE MÉTALLO-MIX -- Les éléments métalliques : un trait d’union entre les sciences, CNRS MITI, Oct 2019, Paris, France
Communication dans un congrès
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Modélisation réaliste de la spectroscopie électronique du Pa(IV) en solution aqueuse25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France
Communication dans un congrès
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Solvent effects on NMR shielding of MoO42- via relativistic Frozen Density Embedding1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France
Communication dans un congrès
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Probing the properties of the tetravalent actinide series in aqueous phase from atomistic simulations1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France
Communication dans un congrès
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Evaluation of thermal scattering law for light water based on new time-of-flight measurements at the Institute Laue-Langevin (ILL)PHYTRA4 - The Fourth International Conference on Physics and Technology of Reactors and Applications, Sep 2018, Marrakech, Morocco
Communication dans un congrès
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« Radiochimie théorique » : Calculs de chimie quantique et analyses de liaisons chimiques d’intérêt en radiochimieJECRRC 2018 : 1ères Journées d’Etude de la Chimie sous Rayonnement et de la Radiochimie, May 2018, Strasbourg, France
Communication dans un congrès
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Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland
Communication dans un congrès
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Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structureStrasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France
Communication dans un congrès
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Predicting solvent effects on the photoelectron spectra of halide ions with WFT-in-DFT embedding1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France
Communication dans un congrès
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Quantum and classical approaches to probe the structural, dynamical and hydration properties of tetravalent actinide elements255th ACS National Meeting, Mar 2018, New Orleans, United States
Communication dans un congrès
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Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulationsJournée de la solvatation, Oct 2018, Lille, France
Communication dans un congrès
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Realistic ab initio spectroscopy of f elements in aqueous solution4th International Workshop on Advanced Techniques in Actinide Spectroscopy, Nov 2018, Nice, France
Communication dans un congrès
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Probing the bonding in dimers of tetravalent Cerium and actinide homologues255th ACS National Meeting, American Chemical Society, Mar 2018, New Orleans, United States
Communication dans un congrès
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The unusual solution behavior of ceric ammonium nitrate (CAN)10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland
Communication dans un congrès
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A consistent molecular model to predict the behavior of early tetravalent actinides in aqueous solution: from thorium to plutoniumJTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France
Communication dans un congrès
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A consistent molecular model to predict the behaviors of early tetravalent actinides in aqueous solution: from thorium to plutonium16th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2017, Barcelona, Spain
Communication dans un congrès
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Méthodes multi-références relativistes pour analyser les propriétés des systèmes fortement corrélés: oxydes de plutoniumRéunion plénière – Forum jeunes chercheurs du GdR de Spectroscopie Moléculaire SPECMO, PhLAM laboratory, May 2017, Lille, France
Communication dans un congrès
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Quantum chemical prediction of standard formation enthalpies of uranyl nitrates and its degradation productsThe 47èmes Journées des Actinides, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wrocław, Poland, Mar 2017, Karpacz, Poland
Communication dans un congrès
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Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide moleculesREHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany
Communication dans un congrès
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Combining DMRG with standard relativistic multireference methods to probe the properties of strongly correlated systems: Plutonium oxidesJTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France
Communication dans un congrès
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Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide moleculesAVS 64th International Symposium, Oct 2017, Tampa, Florida, United States
Communication dans un congrès
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Probing the bonding in dimers of tetravalent Cerium and actinide homologues28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States
Communication dans un congrès
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Periodicity and the Chemistry of Protactinium28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States
Communication dans un congrès
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First structural characterization of Pa(IV) in aqueous solution and quantum chemical investigations of the tetravalent actinides up to Bk(IV): the evidence of a curium break46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France
Communication dans un congrès
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Unraveling the structure and the excited state dynamics of the aqueous cerium(III) ion by combined experimental and theoretical approaches46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France
Communication dans un congrès
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Probing the Nature of Chemical Bonding in Actinide Complexes with Quantum Chemical MethodsESCB1, First European Symposium on Chemical Bonding, Aug 2016, Rouen, France
Communication dans un congrès
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Modeling ruthenium chemistry in primary circuit in severe accident conditions occurring to nuclear power plantMaterials Science and Engineering, Sep 2016, Darmstadt, Germany
Communication dans un congrès
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Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxidesQuatrième réunion annuelle du GDR ThéMS, Laboratoire PhLAM, UMR 8523 CNRS, Université de Lille, Dec 2016, Lille, France
Communication dans un congrès
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Modélisation du comportement du ruthénium lors de son transport dans le circuit primaireJournées des thèses IRSN, Mar 2016, Le Croisic, France
Communication dans un congrès
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Measurement of double differential cross-section of light water at high temperature and pressure to generate S(α,β)ND2016 International Conference on Nuclear Data for Science and Technology, OECD Nuclear Energy Agency, Sep 2016, Bruges, Belgium. pp.13006, ⟨10.1051/epjconf/201714613006⟩
Communication dans un congrès
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Experimental and quantum chemical studies of alkali-ion promoted formation of uranyl(VI) peroxide rings and a comparison with similar reactions in 12-crown-4 and 15-crown-5 systems249th ACS National Meeting, Mar 2015, Denver, United States
Communication dans un congrès
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Thermodynamic properties of some ruthenium gaseous speciesCongrès de la Société Chimique de France 2015, Jul 2015, Lille, France
Communication dans un congrès
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Electronic Excited States in Lanthanide and Actinide MoleculesThe Computation of Electronic Excited States: molecules, aggregates, nanoclusters,nanoparticles, polymers and solids international summer school, Aug 2015, San Sebastián, Spain
Communication dans un congrès
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Revealing the Hydration of Thorium(IV) With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics Simulations249th ACS National Meeting, Mar 2015, Denver, United States
Communication dans un congrès
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Modelling of Ru behaviour in oxidative accident conditions and first source term assessmentsERMSAR 2015 (7th ERMSAR conference, European Review Meeting on Severe Accident Research), Mar 2015, Marseille, France
Communication dans un congrès
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Accessing Properties of Large Actinide systems with Frozen-Density EmbeddingPacifichem, The International Chemical Congress of Pacific Basin Societies, Dec 2015, Honolulu, Hawaii, United States
Communication dans un congrès
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Modélisation du comportement du ruthénium lors de son transport dans le circuit primaireJournée des thèses IRSN, Apr 2015, L'Isle sur la Sorgue, France
Communication dans un congrès
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Theoretical methods to probe the chemical and electronic properties of actinidesThe 8th Summer School on Actinide Science and Applications, Institute for Transuranium Elements, Jun 2015, Karlsruhe, Germany
Communication dans un congrès
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The role of spin-orbit coupling on the chemical bonding in At2 and AtO+: analysis via effective bond ordersWATOC 2014, Oct 2014, Santiago de Chile, Chile
Communication dans un congrès
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Applications of theoretical chemistry tools to nuclear safety issuesInternational Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC), Jul 2013, Villeneuve d'Ascq, France
Communication dans un congrès
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Revealing the Hydration of the Cm3+ Ion With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics SimulationsAPS workshop: Combining Experiments and Theory in f-Element Research, Lynne Soderholm, May 2013, Argonne, United States
Communication dans un congrès
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How to build accurate macroscopic modesls of actinide ions in aqueous solutions?Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo, Oct 2013, Paris, France
Communication dans un congrès
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Accurate many-body force-fields for radionuclides macroscopic modelingSéminaire Modélisation multi-échelle - Applications aux procédés physico-chimiques, Feb 2013, Paris, France
Communication dans un congrès
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How to build accurate macroscopic modesls of actinide ions in aqueous solutions?Actinides 2013, Jul 2013, Karlsruhe, Germany
Communication dans un congrès
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Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solutionSymposium of the 14th ICQC conference: Chemistry and Physics of the Heavy Elements, Jun 2012, Santa Fe, United States
Communication dans un congrès
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Corrélation électronique et relativité1ere réunion du GDR CORREL, Nov 2011, Toulouse, France
Communication dans un congrès
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Probing the electronic structure of actinide complexes with relativistic quantum chemical methods?3rd Chinese-French Workshop on Theoretical Chemistry, Sep 2011, Nice, France
Communication dans un congrès
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How to probe the electronic structure of heavy element complexes?International Meeting on Atomic and Molecular Physics and Chemistry 2011, Jul 2011, Rennes, France
Communication dans un congrès
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Probing structural, dynamical and spectroscopic properties of solvated actinide ions using molecular modeling methods2nd International Workshop on Application of Chemical and Analytical Technologies in Nuclear Industries (Nu-ACT 2010), Oct 2010, Daejeon, South Korea
Communication dans un congrès
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La chimie quantique, un laboratoire virtuel pour l'étude des propriétés chimiques et physiques des actinidesXIIèmes Journées Nationales de Radiochimie et de Chimie Nucléaire, Sep 2010, Lyon, France
Communication dans un congrès
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Molecules in condensed phase, the ab initio way: using embedding methods to calculate local properties of large-scale systemsRéunion du GDR2758 ``Agrégation, fragmentation et thermodynamique de systèmes moléculaires complexes isolés'', Nov 2009, Toulouse, France
Communication dans un congrès
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Theoretical study of the spectroscopy of protactinium(IV) in aqueous solutionMigration 07, 11th International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Aug 2007, Munich, Germany
Communication dans un congrès
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Ab initio structures and scattering EXAFS Debye-Waller factors of solvated actinide ionsActinet workshop: "How can we improve coupling theoretical chemistry with X-ray absorption spectroscopy?'', Oct 2007, Avignon, France
Communication dans un congrès
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Theoretical study of the spectroscopy of protactinium(IV) in aqueous solutionMigration 07, 11th International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Aug 2007, Munich, Germany
Communication dans un congrès
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Quantum chemical calculations of structural properties and spectroscopy of solvated actinide ions: Theory and applicationsSymposium ``Computational Actinide and Transactinide Chemistry: Progress and Perspectives'' - 245th ACS National Meeting, Aug 2007, Boston, United States
Communication dans un congrès
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Quantum chemical calculations of structures and Debye-Waller factors of actinide complexes; a comparison with EXAFS dataActinide-XAS-2006, Sep 2006, Karlsruhe, Germany
Communication dans un congrès
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The importance of electron correlation and intermediate coupling in the spectroscopy of actinides moleculesVery Heavy Metal, May 2006, Saint Chély d'Aubrac, France
Communication dans un congrès
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The importance of electron correlation and intermediate coupling in the spectroscopy of actinides moleculesInternational Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. pp.1302-1305
Communication dans un congrès
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Ab initio EXAFS Debye-Waller factors & Spectroscopy of actinide molecules.COE Workshop, Nov 2006, Tokyo, Japan
Communication dans un congrès
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Spectroscopy and photochemistry of uranyl(VI).International Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. pp.979-983
Communication dans un congrès
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The importance of electron correlation and intermediate coupling in the spectroscopy of actinide moleculesICCMSE 2006, Oct 2006, Chania, Greece
Communication dans un congrès
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Importance de la corrélation électronique et du couplage intermédiaire pour l'étude de la spectroscopie électronique des compos ́es d'atomes lourds.Chitel 2006, Sep 2006, Carthage, Tunisia
Communication dans un congrès
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Relativistic and correlated method for heavy elements: application to spectroscopy of transition metal complexes and actinides compoundsRelativistic Effects in Heavy Elements (REHE) 2005, Apr 2005, Mülheim, Germany
Communication dans un congrès
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Actinide quantum chemistry: a modeling tool to study coordination chemistry and thermodynamics227th American Chemical Society National Meeting -- Spring 2004, Mar 2004, Anaheim, United States
Communication dans un congrès
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Quantum chemistry: a modeling tool for a better understanding of the chemistry of actinide compoundsMigration 03, 9th International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Sep 2003, Gyeongju, South Korea
Communication dans un congrès
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Modeling environment effect on heavy-element compoundsYanez, Manuel; Boyd, Russell J. Comprehensive Computational Chemistry, 3, Elsevier, pp.129-154, 2024, ⟨10.1016/B978-0-12-821978-2.00099-4⟩
Chapitre d'ouvrage
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Applied Computational Actinide ChemistryMichael Dolg. Computational Methods in Lanthanide and Actinide Chemistry, John Wiley and Sons, pp.269-298, 2015, 9781118688304. ⟨10.1002/9781118688304.ch11⟩
Chapitre d'ouvrage
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Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages2024
Pré-publication, Document de travail
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Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding2024
Pré-publication, Document de travail
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