Valérie Vallet
- Physico-Chimie Moléculaire Théorique (PCMT)
Domaines de recherche
Compétences
Publications
Publications
Electronic Structure of Protactinium(V) and Uranyl Complexes from High-Resolution X-ray Spectroscopy and Relativistic Theory12th International Conference on f-Elements (ICfE-12), Department of Chemistry, The University of Manchester, Sep 2026, Manchester, United Kingdom |
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Experimental and Quantum Chemical Insights into the Coordination Chemistry of Protactinium(V) in Chloride MediaNF3C: Nuclear Fuel Cycle: a chemistry conference (Third Edition), Feb 2026, 100% virtual edition, France |
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Predictive X-ray spectroscopy of actinide complexes: from HERFD-XANES to RIXS maps via relativistic quantum chemistry3rd International Workshop on Theory Frontiers in Actinide Science: Chemistry & Materials, Los Alamos National Laboratory (LANL) – Center for Nonlinear Studies, Mar 2026, Seattle, United States |
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Destabilization pathway of the [Pu<sub>6</sub>O<sub>4</sub>(OH)<sub>4</sub>]<sup>12+</sup> cluster in acetate mediumNF3C: Nuclear Fuel Cycle: a chemistry conference (Third Edition), Feb 2026, 100% virtual edition, France |
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Quantum‑Chemical Insights into Actinide Bonding and Spectroscopy: Volatility, 5f/6d Orbital Contributions, and Spectral SignaturesRCP2025 : Rencontres de Chimie Physique 2025, Sep 2025, Aussois, France |
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Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) ComplexesJournées de l’association CenTRA, Jun 2025, Lille, France |
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Core excitations in linear and bent uranyl complexesJournées de l’association CenTRA, Jun 2025, Lille, France |
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Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) Complexes54èmes Journées des Actinides, Mar 2025, Annecy, France |
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Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) ComplexesRCP2025 : Rencontres de Chimie Physique 2025, Sep 2025, Aussois, France |
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Cm(III) and Eu(III) complexation with aqueous phosphates: an experimental, thermodynamic, and ab initio studysafeND 2025: The third BASE research symposium, Sep 2025, Berlin, Germany |
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Experimental and quantum chemical insights into the coordination chemistry of protactinium(V) in chloride media19th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2025, La Nouvelle Orléans, United States |
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Unveiling Actinide Electronic Structure with HERFD-XANES and Quantum Chemistry: From Uranyl to Protactinium Complexes19th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2025, La Nouvelle Orléans, United States |
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The Coordination Chemistry of U<sup>4+</sup> in Aqueous Solutions: Challenges and Insights from Spectroscopy and Theory54èmes Journées des Actinides, Mar 2025, Annecy, France |
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Behavior of potassium uranates in peroxo-carbonate solutions: dissolution and uranyl stabilisation19th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2025, La Nouvelle Orléans, United States |
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Complexation of Protactinium(V) with Chlorides in aqueous solution: Thermodynamic and Structural Insights54èmes Journées des Actinides, Mar 2025, Annecy, France |
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Effect of ligands on Pa<sup>5+</sup> and PaO<sup>3+</sup> relative stabilities: A computational study53rd Journées des Actinides international conference, Apr 2024, Lille, France |
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Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy2024 MRS Spring Meeting, Apr 2024, Seattle, United States |
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Core and valence properties of heavy element species from relativistic (embedded) coupled cluster calculationsISTCP2024 - 11th Triennial Congress of the International Society for Theoretical Chemical Physics, Oct 2024, Qingdao, China |
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The Coordination Chemistry of U<sup>4+</sup> in Aqueous Solutions: Challenges and Insights from Spectroscopy and TheoryATAS-AnXAS 2024, Oct 2024, Karlsruhe, Germany |
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Complexation of Protactinium(V) with Chlorides in aqueous solution: Thermodynamic and Structural InsightsATAS-AnXAS 2024, Oct 2024, Karlsruhe, Germany |
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Chemistry and speciation of protactinium +IV – a theoretical study53rd Journées des Actinides international conference, Apr 2024, Lille, France |
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Ground and excited state properties of heavy element systems from relativistic (embedded) coupled cluster calculationsRencontres ThéMoSiA-RCTF 2024, Jun 2024, Rouen, France |
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Unlocking Actinide Chemistry: Navigating Challenges and Insights through the Virtual LaboratoryICCC 2024 - 45th International Conference on Coordination Chemistry, Jul 2024, Fort Collins, CO, United States |
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Coordination and thermodynamic properties of aqueous protactinium(V) by computational chemistry techniquesMigration 2023, Sep 2023, Nantes, France |
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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 |
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Effect of inorganic ligands on Pa<sup>5+</sup> and PaO<sup>3+</sup> relative stabilities: A computational studyWebinaire du GDR SciNEE, Oct 2023, Online, France |
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Relativistic Quantum Chemistry - Exploring the electronic structure of Ln and An systemsQuantum Science Gathering - Château Balleroy, Sep 2023, Balleroy, France |
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Effect of inorganic ligands on Pa<sup>5+</sup> and PaO<sup>3+</sup> relative stabilities: A computational study11th international conference on f elements, Aug 2023, Strasbourg, France |
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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 |
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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 |
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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 |
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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 |
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Apports de la modélisation théorique à la radiochimie moléculaire2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France |
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Quantum chemical investigation of intramolecular hydrogen bonds in oxygenated aromatic molecules: influence of ring size, donor/acceptor groups and substituants75th International Symposium on Molecular Spectroscopy (ISMS), Jun 2022, Champaign, United States |
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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 |
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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 |
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Incorporating many-body and environment effects on luminescence and core spectroscopiesGDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France |
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Chemistry and speciation of protactinium – a first principles studyATAS-AnXAS, Oct 2022, Grenoble, France |
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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 |
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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 |
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Chemistry, spectroscopy and speciation of protactinium29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, France |
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Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio methodATAS-AnXAS Workshop, Oct 2022, Grenoble, France |
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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 |
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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 |
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Probing luminescence properties and photo reactivity of f-element complexes with ab initio methodsAngular Momentum, Nov 2022, Online, United States |
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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 |
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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 |
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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, PhLAM (Université de Lille); LPCA (Université du Littoral Côte d’Opale), Jun 2022, Dunkerque, France |
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Chemistry and speciation of protactinium – a first principles study2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic PropertiesComputation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France |
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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 |
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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 |
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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 |
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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 |
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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 |
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Vision lilloise de la modélisation moléculaire de systèmes complexes environnésRencontres Prospectives 2019 : "Modélisations multi-échelle", Jun 2019, Nantes, France |
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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 |
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Theoretical study of Plutonium complexes with monoamides12th European Conference on Computational Theoretical Chemistry, Sep 2019, Perugia, Italy |
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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 |
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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 |
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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 |
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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 |
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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 |
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Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulationsJournée de la solvatation, Oct 2018, Lille, France |
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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 |
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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 |
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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 4th International Conference on Physics and Technology of Reactors and Applications, Sep 2018, Marrakech, Morocco |
Solvent effects on NMR shielding of MoO<sub>4</sub><sup>2-</sup> via relativistic Frozen Density Embedding1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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Periodicity and the Chemistry of Protactinium28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States |
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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 |
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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⟩ |
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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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Thermodynamic properties of some ruthenium gaseous speciesCongrès de la Société Chimique de France 2015, Jul 2015, Lille, France |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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The role of spin-orbit coupling on the chemical bonding in At<sub>2</sub> and AtO<sup>+</sup>: analysis via effective bond ordersWATOC 2014, Oct 2014, Santiago de Chile, Chile |
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Revealing the Hydration of the Cm<sup>3+</sup> 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 |
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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 |
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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 |
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How to build accurate macroscopic modesls of actinide ions in aqueous solutions?Actinides 2013, Jul 2013, Karlsruhe, Germany |
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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 |
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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 |
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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 |
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Corrélation électronique et relativité1ere réunion du GDR CORREL, Nov 2011, Toulouse, France |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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Ab initio EXAFS Debye-Waller factors & Spectroscopy of actinide molecules.COE Workshop, Nov 2006, Tokyo, Japan |
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The importance of electron correlation and intermediate coupling in the spectroscopy of actinide moleculesICCMSE 2006, Oct 2006, Chania, Greece |
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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 |
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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 |
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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 |
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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 |
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⟩ |
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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⟩ |