Curriculum Vitae

Hanna Oher, Geoffroy Ferru, Laurent Couston, Laurence Berthon, Dominique Guillaumont, et al.. Influence of the first coordination of uranyl on its luminescence properties: study of uranyl binitrate with N,N-dialkyl amide DEHiBA and water. Inorganic Chemistry, American Chemical Society, 2022, 61 (2), pp.890-901. ⟨10.1021/acs.inorgchem.1c02618⟩. ⟨hal-03325299⟩

R. Lee Ayscue, Valérie Vallet, Jeffery Bertke, Florent Réal, Karah Knope. Structure–Property Relationships in Photoluminescent Bismuth Halide Organic Hybrid Materials. Inorganic Chemistry, American Chemical Society, 2021, 60 (13), pp.9727--9744. ⟨10.1021/acs.inorgchem.1c01025⟩. ⟨hal-03262995⟩

Nina Huittinen, Isabelle Jessat, Florent Réal, Valérie Vallet, Sebastian Starke, et al.. Revisiting the Complexation of Cm(III) with Aqueous Phosphates: What Can We Learn from the Complex Structures Using Luminescence Spectroscopy and Ab Initio Simulations?. Inorganic Chemistry, American Chemical Society, 2021, 60 (14), pp.10656-10673. ⟨10.1021/acs.inorgchem.1c01319⟩. ⟨hal-03276079⟩

Abdelmounaim Failali, Eléonor Acher, Valérie Vallet, Florent Réal, Dominique Guillaumont. Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium(IV) by monoamide and carbamide extractants. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23, pp.2229-2237. ⟨10.1039/D0CP05363E⟩. ⟨hal-03116082⟩

Rémi Maurice, Eléonor Acher, Nicolas Galland, André Severo Pereira Gomes, Dominique Guillaumont, et al.. La radiochimie théorique comme composante essentielle de la radiochimie moléculaire : : De l’interprétation à la prédiction des expériences. L'Actualité Chimique, Société chimique de France, 2021, 460-461, pp.42-47. ⟨hal-03172988⟩

Alyssa Adcock, R Lee Ayscue, Leticia Breuer, Chloe Verwiel, Alexander Marwitz, et al.. Synthesis and Photoluminescence of Three Bismuth(III)-Organic Compounds Bearing Heterocyclic N-Donor Ligands. Dalton Transactions, Royal Society of Chemistry, 2020, 49, pp.11756--11771. ⟨10.1039/d0dt02360d⟩. ⟨hal-02914179⟩

Eléonor Acher, Michel Masella, Valérie Vallet, Florent Réal. Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation automated engine. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22, pp.2343-2350. ⟨10.1039/C9CP04912F⟩. ⟨hal-02189107⟩

Manuel Goubet, Marie-Aline Martin-Drumel, Florent Réal, Valérie Vallet, Olivier Pirali. Conformational Landscape of Oxygen-Containing Naphthalene Derivatives. Journal of Physical Chemistry A, American Chemical Society, 2020, 124, pp.4484-4495. ⟨10.1021/acs.jpca.0c01188⟩. ⟨hal-02613756⟩

Valérie Vallet, Yu Gong, Mohammad Saab, Florent Réal, John Gibson. Carbon-Sulfur Bond Strength in Methanesulfinate and Benzenesulfinate Ligands Directs Decomposition of Np(V) and Pu(V) Coordination Complexes. Dalton Transactions, Royal Society of Chemistry, 2020, 49 (10), pp.3293-3303. ⟨10.1039/d0dt00125b⟩. ⟨hal-02486581⟩

Hanna Oher, Thomas Vercouter, Florent Réal, Chengming Shang, Pascal Reiller, et al.. Influence of Alkaline Earth Metal Ions on Structures and Luminescent Properties of Na_mM_nUO₂(CO₃)₃ ^(4-m-2n)- (M = Mg, Ca; m , n = 0–2): Time-Resolved Fluorescence Spectroscopy and Ab Initio Studies. Inorganic Chemistry, American Chemical Society, 2020, 59, pp.15036-15049. ⟨10.1021/acs.inorgchem.0c01986⟩. ⟨hal-02955418⟩

Hanna Oher, Thomas Vercouter, Florent Réal, Valérie Vallet. Investigation of the luminescence of [UO₂X₄]^2- (X=Cl, Br) complexes in organic phase using time-resolved laser-induced fluorescence spectroscopy and quantum chemical simulations. Inorganic Chemistry, American Chemical Society, 2020, 59 (9), pp.5896-5906. ⟨10.1021/acs.inorgchem.9b03614⟩. ⟨hal-02407977⟩

Florent Réal, Valérie Vallet, Michel Masella. Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and cabroxylates in aqueous environment. Journal of Computational Chemistry, Wiley, 2019, 49, pp.1209-1218. ⟨10.1002/jcc.25779⟩. ⟨hal-01987259⟩

Patric Lindqvist-Reis, Florent Réal, Rafał Janicki, Valérie Vallet. Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce³⁺ Ions by Experiment and Theory. Inorganic Chemistry, American Chemical Society, 2018, 57, pp.10111-10121. ⟨10.1021/acs.inorgchem.8b01224⟩. ⟨hal-01856652⟩

Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory. Physical Review Letters, American Physical Society, 2018, 121, pp.266001. ⟨10.1103/PhysRevLett.121.266001⟩. ⟨hal-01913278⟩

Celine Houriez, Valérie Vallet, Florent Réal, Michael Meot-Ner (mautner), Michel Masella. Organic ion association in aqueous phase and ab initio -based force fields: The case of carboxylate/ammonium salts. Journal of Chemical Physics, American Institute of Physics, 2017, 147, pp.161720. ⟨10.1063/1.4997996⟩. ⟨hal-01579459⟩

Mohamad Saab, Florent Réal, Martin Šulka, Laurent Cantrel, François Virot, et al.. Facing the challenge of predicting the standard formation enthalpies of n -butyl-phosphate species with ab initio methods. Journal of Chemical Physics, American Institute of Physics, 2017, 146 (24), pp.244312. ⟨10.1063/1.4986953⟩. ⟨hal-01494184⟩

Rémi Marsac, Florent Réal, Nidhul Lal Banik, Mathieu Pédrot, Olivier Pourret, et al.. Aqueous chemistry of Ce(IV): estimations using actinide analogues. Dalton Transactions, Royal Society of Chemistry, 2017, 46 (39), pp.13553-13561. ⟨10.1039/C7DT02251D⟩. ⟨insu-01588240⟩

Katharina Boguslawski, Florent Réal, Paweł Tecmer, Corinne Dupperouzel, André Severo Pereira Gomes, et al.. On the Multi-Reference Nature of Plutonium Oxides: PuO₂²⁺, PuO₂, PuO₃ and PuO₂(OH)₂. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19, pp.4317-4329. ⟨10.1039/C6CP05429C⟩. ⟨hal-01435717⟩

Nidhu L Banik, Valérie Vallet, Florent Réal, Réda Belmecheri, Bernd Schimmelpfennig, et al.. 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 break. Dalton Transactions, Royal Society of Chemistry, 2016, 45, pp.453. ⟨10.1039/c5dt03560k⟩. ⟨hal-01213903⟩

Dumitru-Claudiu Sergentu, Florent Réal, Gilles Montavon, Nicolas Galland, Rémi Maurice. Unraveling the hydration-induced ground-state change of AtO⁺ by relativistic and multiconfigurational wave-function-based methods. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18, pp.32703-32712. ⟨10.1039/C6CP05028J⟩. ⟨in2p3-01447927⟩

Manuel Goubet, Pascale Soulard, Olivier Pirali, Pierre Asselin, Florent Réal, et al.. Standard free energy of the equilibrium between the trans-monomer and the cyclic-dimer of acetic acid in the gas phase from infrared spectroscopy. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (11), pp.7477-7488. ⟨10.1039/c4cp05684a⟩. ⟨hal-01135284⟩

Andre Severo Pereira Gomes, Florent Réal, Renzo Cimiraglia, Valérie Vallet, Celestino Angeli, et al.. Electronic structure investigation of the evanescent AtO⁺ ion. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16, pp.9238. ⟨10.1039/C3CP55294B⟩. ⟨hal-01077517⟩

Florent Réal, Valérie Vallet, Jean-Pierre Flament, Michel Masella. Revisiting a many-body model for water based on a single polarizable site: From gas phase clusters to liquid and air/liquid water systems. Journal of Chemical Physics, American Institute of Physics, 2013, 139, pp.114502. ⟨10.1063/1.4821166⟩. ⟨hal-00880354⟩

Florent Réal, Michael Trumm, Bernd Schimmelpfennig, Michel Masella, Valérie Vallet. Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions. Journal of Computational Chemistry, Wiley, 2013, 34, pp.707-719. ⟨10.1002/jcc.23184⟩. ⟨hal-00786654⟩

Tahra Ayed, Florent Réal, Gilles Montavon, Nicolas Galland. Rationalization of the Solvation Effects on the AtO+ Ground-State Change. Journal of Physical Chemistry B, American Chemical Society, 2013, 117, pp.10589. ⟨10.1021/jp406803e⟩. ⟨hal-01231233⟩

Michael Trumm, Yansel Omar Guerrero Martínez, Florent Réal, Michel Masella, Valérie Vallet, et al.. Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F^-, Cl^-, and Br^-.. Journal of Chemical Physics, American Institute of Physics, 2012, 136, pp.044509. ⟨10.1063/1.3678294⟩. ⟨hal-00786658⟩

Florent Réal, Michael Trumm, Valérie Vallet, Bernd Schimmelpfennig, Michel Masella, et al.. Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent. Journal of Physical Chemistry B, American Chemical Society, 2010, 114, pp.15913. ⟨10.1021/jp108061s⟩. ⟨hal-00567307⟩

Fernando Ruiperéz, Cécile Danilo, Florent Réal, Jean-Pierre Flament, Valérie Vallet, et al.. Ab initio theoretical study of the electronic structure of UO2+ and [UO2(CO3)3]5-. Journal of Physical Chemistry A, American Chemical Society, 2009, 113, pp.1420. ⟨10.1021/jp809108h⟩. ⟨hal-00410180⟩

Emmanuel Fromager, Florent Réal, Pernilla Wåhlin, Ulf Wahlgren, Hans Jørgen Aa Jensen. On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating $f^0$ actinide species.. Journal of Chemical Physics, American Institute of Physics, 2009, 131, pp.054107. ⟨10.1063/1.3187032⟩. ⟨hal-01373289⟩

Florent Réal, Andre Severo Pereira Gomes, Lucas Visscher, Valérie Vallet, Ephraim Eliav. Benchmarking Electronic Structure Calculations on the Bare UO₂²⁺ ion: How Different are Single and Multireference Electron Correlation Methods?. Journal of Physical Chemistry A, American Chemical Society, 2009, 113, pp.12504---12511. ⟨10.1021/jp903758c⟩. ⟨hal-00410184⟩

Florent Réal, Belén Ordejón, Valérie Vallet, Jean-Pierre Flament, Joël Schamps. Improvement of the ab initio embedded cluster method for luminescence properties of doped materials by taking into account long-range impurity induced distortions: the example of Y₂O₃:Bi³⁺. Journal of Chemical Physics, American Institute of Physics, 2009, 131, pp.194501. ⟨10.1063/1.3259048⟩. ⟨hal-00433223⟩

Manuel Goubet, Roman A. Motiyenko, Florent Réal, Laurent Margulès, Thérèse R Huet, et al.. Influence of the geometry of a hydrogen bond on conformational stability: a theoretical and experimental study of ethyl carbamate. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11, pp.1719. ⟨10.1039/B817361C⟩. ⟨hal-00877921⟩

Florent Réal, Valérie Vallet, Ulf Wahlgren, Christel Marian. Theoretical investigation of the energies and geometries of photo-excited uranyl(VI) ion: a comparison between wave-function theory and density functional theory. Journal of Chemical Physics, American Institute of Physics, 2007, 127, pp.214302. ⟨hal-00186596⟩

Roose Antoine, Henning Finkenzeller, Florent Réal, Valérie Vallet, Céline Toubin, et al.. ONIOM QM/MM investigation of the iodide oxidation by ozone on particle. A Molecular Level Understanding of Atmospheric Aerosols (MUOAA 2022), May 2022, Los Angeles, United States. ⟨hal-03514512⟩

Markus Ammann, Roose Antoine, Henning Finkenzeller, Florent Réal, Valérie Vallet, et al.. IO radical yields from iodide oxidation by ozone on aqueous aerosol proxy surfaces. A Molecular Level Understanding of Atmospheric Aerosols (MUOAA 2022), May 2022, Los Angeles, United States. ⟨hal-03527388⟩

Florent Réal, Valérie Vallet, André Severo Pereira Gomes, Sophie Kervazo, Mohamad Saab, et al.. Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species. Plutonium Futures: The Science 2022, Sep 2022, Avignon, France. ⟨hal-03630522⟩

Valérie Vallet, Hanna Oher, Florent Réal, Thomas Vercouter, André Severo Pereira Gomes, et al.. Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method. 29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, France. ⟨hal-03630579⟩

Valérie Vallet, Hanna Oher, Florent Réal, Thomas Vercouter, André Severo Pereira Gomes, et al.. Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method. Actinide revisited 2022, Sep 2022, Dresden, Germany. ⟨hal-03630584⟩

Matteo de Santis, Hanna Oher, Florent Réal, André Severo Pereira Gomes, Valérie Vallet. Incorporating many-body and environment effects on luminescence and core spectroscopies. GDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France. ⟨hal-03466080⟩

Norbert Jordan, Nina Huittinen, Isabelle Jessat, Florent Réal, Valérie Vallet, et al.. Complexation of Cm(III) with aqueous phosphates at elevated temperatures: a luminescence, thermodynamic, and ab initio study. Plutonium Futures: The Science 2022, Sep 2022, Avignon, France. ⟨hal-03630535⟩

Abdelmounaim Failali, Dominique Guillaumont, Eléonor Acher, Valérie Vallet, Florent Réal. Insights from quantum chemical calculations into into inner and outer-sphare complexation of plutonium(IV) by monoamide and carbamide extractants. JdA-2021: 50èmes Journées des Actinides, Mar 2021, Rennes, France. ⟨hal-03145196⟩

André Severo Pereira Gomes, Valérie Vallet, Florent Réal, Lucas Visscher, Christoph R. Jacob. Electronic structure of actinide systems from relativistic correlated and quantum embedding approaches. Topical meeting on Condensed-Matter Chemistry on Actinides: The Kumatori meeting 2021, Feb 2021, Kyoto, Japan. ⟨hal-03132192⟩

Abdelmounaim Failali, Dominique Guillaumont, Eléonor Acher, Valérie Vallet, Florent Réal. Nuclear recycling process: the new extracting molecules bring new challenges for molecular modelling. SolvATE2021: Scientific Meeting of the GdR SolvATE, Dec 2021, Villeneuve d'Ascq, France. ⟨hal-03472335⟩

Ozge Ozgurel, Florent Réal, Denis Duflot, Michel Masella, Céline Toubin. MD Investigation of the organic/inorganic ions selectivity at the air-liquid interface. SolvATE2020: Scientific Meeting of the GdR SolvATE, Nov 2020, Online, France. ⟨hal-03019154⟩

André Severo Pereira Gomes, Valérie Vallet, Florent Réal, Loïc Halbert. Relativistic equation of motion coupled cluster theory. Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France. ⟨hal-02434413⟩

Valérie Vallet, Florent Réal, André Severo Pereira Gomes, Sophie Kervazo, Mohamad Saab, et al.. Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species. International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States. ⟨hal-02459463⟩

Valérie Vallet, Denis Duflot, Florent Réal, André Severo Pereira Gomes, Céline Toubin, et al.. 2020 et les premiers pas du « Cluster de recherche » OVERSEE (mOdélisation innoVante dEs aéRoSols dE radionucléidEs ». Journée scientifique IRePSE, Nov 2020, Lille, France. ⟨hal-03003208⟩

Céline Toubin, Antoine Roose, Césaire Fotsing-Kwetche, Denis Duflot, Richard Opoku, et al.. Molecular level modeling of aerosol particles: inputs and limitations. European Virtual Workshop on Molecular Simulations of Atmospheric Systems, Virtual workshop, Jun 2020, Lausanne, Switzerland. ⟨hal-02964828⟩

Hanna Oher, Thomas Vercouter, Florent Réal, Valérie Vallet. A combined ab initio and time-resolved laser-induced fluorescence study of uranium-ligand interactions. JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Nov 2020, Visioconférence, France. ⟨hal-02984085⟩

Hanna Oher, Valérie Vallet, Thomas Vercouter, Florent Réal. Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio methods. International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States. ⟨hal-02460075⟩

Abdelmounaim Failali, Dominique Guillaumont, Eléonor Acher, Valérie Vallet, Florent Réal. Theoretical study of Plutonium complexes with monoamides. 12th European Conference on Computational Theoretical Chemistry, Sep 2019, Perugia, Italy. ⟨hal-03145191⟩

Florent Réal, Eléonor Acher, Michel Masella, Valérie Vallet. Modélisation réaliste de la spectroscopie électronique du Pa(IV) en solution aqueuse. 25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France. ⟨hal-02142438⟩

Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations. 257th American Chemical Society National Meeting, American Chemical Society, Jan 2019, Orlando, United States. ⟨hal-01980637⟩

Florent Réal, Denis Duflot, André Severo Pereira Gomes, Daniel Peláez, Céline Toubin, et al.. Vision lilloise de la modélisation moléculaire de systèmes complexes environnés. Rencontres Prospectives 2019 : "Modélisations multi-échelle", Jun 2019, Nantes, France. ⟨hal-02486854⟩

Valérie Vallet, Florent Réal, André Severo Pereira Gomes. Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée. 25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France. ⟨hal-02020843⟩

Valérie Vallet, Florent Réal, André Severo Pereira Gomes. Caractérisation des Radioéléments par Modélisation Moléculaire. COLLOQUE MÉTALLO-MIX -- Les éléments métalliques : un trait d’union entre les sciences, CNRS MITI, Oct 2019, Paris, France. ⟨hal-02305367⟩

Yassine Bouchafra, Loïc Halbert, Florent Réal, Valérie Vallet, François Virot, et al.. Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians. ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway. ⟨hal-02157296⟩

Hanna Oher, Florent Réal, Valérie Vallet, Thomas Vercouter. Exploring excited state potential energy profile and luminescence properties of uranyl complexes by TRLFS and ab initio methods. 49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy. ⟨hal-02084017⟩

Ichou Raphaëlle, Vaibhav Jaiswal, Luiz Leal, Florent Réal, Valérie Vallet. Testing thermal scattering law for light water at 600 k using vesta 2.2.0 depletion calculations. 11th International conference on Nuclear Criticality Safety, ICNC 2019, Sep 2019, PARIS, France. ⟨hal-02463773⟩

Sophie Kervazo, Florent Réal, François Virot, Stefan Knecht, Andre Severo Pereira Gomes, et al.. 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, Jun 2018, Strasbourg, France. ⟨hal-01802451⟩

Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet, Andre Severo Pereira Gomes. Predicting solvent effects on the photoelectron spectra of halide ions with WFT-in-DFT embedding. 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France. ⟨hal-01790489⟩

Eléonor Acher, Michel Masella, Valérie Vallet, Florent Réal. Probing the properties of the tetravalent actinide series in aqueous phase from atomistic simulations. 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France. ⟨hal-01790490⟩

Jaiswal Vaibhav, Luiz Leal, Nicolas Leclaire, Florent Réal, Valérie Vallet. 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. ⟨hal-02377307⟩

Florent Réal, Valérie Vallet, Yassine Bouchafra, André Severo Pereira Gomes. Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations. Journée de la solvatation, Oct 2018, Lille, France. ⟨hal-03315753⟩

Florent Réal, Eléonor Acher, Michel Masella, Valérie Vallet. Quantum and classical approaches to probe the structural, dynamical and hydration properties of tetravalent actinide elements. 255th ACS National Meeting, Mar 2018, New Orleans, United States. ⟨halshs-01742367⟩

Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure. 10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland. ⟨hal-02961202⟩

Rémi Maurice, Florent Réal, Valérie Vallet, Jérôme Roques. « Radiochimie théorique » : Calculs de chimie quantique et analyses de liaisons chimiques d’intérêt en radiochimie. JECRRC 2018 : 1ères Journées d’Etude de la Chimie sous Rayonnement et de la Radiochimie, May 2018, Strasbourg, France. ⟨hal-01805026⟩

Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules. AVS 64th International Symposium, Oct 2017, Tampa, Florida, United States. ⟨hal-02961175⟩

Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Méthodes multi-références relativistes pour analyser les propriétés des systèmes fortement corrélés: oxydes de plutonium. Réunion plénière – Forum jeunes chercheurs du GdR de Spectroscopie Moléculaire SPECMO, PhLAM laboratory, May 2017, Lille, France. ⟨hal-01525288⟩

Eléonor Acher, Florent Réal, Valérie Vallet, Michel Masella. A consistent molecular model to predict the behavior of early tetravalent actinides in aqueous solution: from thorium to plutonium. JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France. ⟨hal-01536233⟩

Eléonor Acher, Michel Masella, Valérie Vallet, Florent Réal. A consistent molecular model to predict the behaviors of early tetravalent actinides in aqueous solution: from thorium to plutonium. 16th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2017, Barcelona, Spain. ⟨hal-01486658⟩

Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot, Valérie Vallet. Combining DMRG with standard relativistic multireference methods to probe the properties of strongly correlated systems: Plutonium oxides. JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France. ⟨hal-01536232⟩

Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules. REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. ⟨hal-01546526⟩

Mohamad Saab, Florent Réal, Martin Šulka, François Virot, Laurent Cantrel, et al.. Quantum chemical prediction of standard formation enthalpies of uranyl nitrates and its degradation products. The 47èmes Journées des Actinides, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wrocław, Poland, Mar 2017, Karpacz, Poland. ⟨hal-01486181⟩

Valérie Vallet, Nidhu L Banik, Florent Réal, Réda Belmecheri, Bernd Schimmelpfennig, et al.. 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 break. 46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France. ⟨hal-01265058⟩

Florent Réal, Valérie Vallet, Rafał Janicki, Patric Lindqvist-Reis. Unraveling the structure and the excited state dynamics of the aqueous cerium(III) ion by combined experimental and theoretical approaches. 46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France. ⟨hal-01265064⟩

Sophie Kervazo, Florent Réal, François Virot, Andre Severo Pereira Gomes, Małgorzata Olejniczak, et al.. Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxides. Quatrième réunion annuelle du GDR ThéMS, Laboratoire PhLAM, UMR 8523 CNRS, Université de Lille, Dec 2016, Lille, France. ⟨hal-01472513⟩

Vaibhav Jaiswal, Leal Luiz, Haeck Wim, Farhi Emmanuel, Calzavara Yoann, et al.. 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⟩. ⟨hal-01461324⟩

Valérie Vallet, Małgorzata Olejniczak, Florent Réal, André Severo Pereira Gomes. Accessing Properties of Large Actinide systems with Frozen-Density Embedding. Pacifichem, The International Chemical Congress of Pacific Basin Societies, Dec 2015, Honolulu, Hawaii, United States. ⟨hal-01265055⟩

Florent Réal, Valérie Vallet, Michel Masella, Suntharalingam Skanthakumar, Yung-Jin Yu, et al.. Revealing the Hydration of Thorium(IV) With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics Simulations. 249th ACS National Meeting, Mar 2015, Denver, United States. ⟨hal-01218785⟩

Julie Champion, Fadel Bassal, Andrea Sabatié-Gogova, Tahra Ayed, Eric Renault, et al.. Investigation of Astatine chemistry in solution. 2nd edition of the Nuclear Technologies for Health Symposium, Feb 2014, Nantes, France. ⟨in2p3-01159745⟩

Rémi Maurice, Florent Réal, Andre Severo Pereira Gomes, Valérie Vallet, Gilles Montavon, et al.. The role of spin-orbit coupling on the chemical bonding in At₂ and AtO⁺: analysis via effective bond orders. WATOC 2014, Oct 2014, Santiago de Chile, Chile. ⟨hal-01218767⟩

Florent Réal, Michel Masella, Valérie Vallet, Yung-Jin Yu, Suntharalingam Skanthakumar, et al.. Revealing the Hydration of the Cm³⁺ Ion With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics Simulations. APS workshop: Combining Experiments and Theory in f-Element Research, Lynne Soderholm, May 2013, Argonne, United States. ⟨hal-01077526⟩

Valérie Vallet, Florent Réal, Michael Trumm, Bernd Schimmelpfennig, Michel Masella. How to build accurate macroscopic modesls of actinide ions in aqueous solutions?. Actinides 2013, Jul 2013, Karlsruhe, Germany. ⟨hal-01653966⟩

Florent Réal, Bernd Schimmelpfennig, Michel Masella, Valérie Vallet, Michael Trumm. Accurate many-body force-fields for radionuclides macroscopic modeling. Séminaire Modélisation multi-échelle - Applications aux procédés physico-chimiques, Feb 2013, Paris, France. ⟨hal-01077529⟩

Valérie Vallet, Bernd Schimmelpfennig, Michel Masella, Florent Réal, Michael Trumm. 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. ⟨hal-01077528⟩

Julie Champion, A. Sabatié-Gogova, Bassal Fadel, T. Ayed, Eric Renault, et al.. Investigation of Astatine chemistry in solution. 2nd International Workshop on Innovative Personalized Radioimmunotherapy, Jul 2013, Nantes, France. ⟨in2p3-01159740⟩

André Severo Pereira Gomes, Valérie Vallet, Christoph R Jacob, Florent Réal, Lucas Visscher. 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'', Nov 2009, Toulouse, France. ⟨hal-02961018⟩

Florent Réal, Valérie Vallet, Ulf Wahlgren, Ingmar Grenthe. Spectroscopy and photochemistry of uranyl(VI).. International Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. pp.979-983. ⟨hal-00158907⟩

Norbert Jordan, Nina Huittinen, Isabelle Jessat, Florent Réal, Valérie Vallet, et al.. Complexation of Cm(III) with aqueous phosphates at elevated temperatures. Goldschmidt 2021, Jul 2021, Lyon, France. 2021. ⟨hal-03145163⟩

Nadiya Zhutova, Éric Renault, Florent Réal, Valérie Vallet, Rémi Maurice. Modelling polonium complexes in solution. SolvATE2021: Scientific Meeting of the GdR SolvATE, Dec 2021, Villeneuve d'Ascq, France. 2021. ⟨hal-03470684⟩

Norbert Jordan, Jenny Jessat, Florent Réal, Valérie Vallet, Sebastian Starke, et al.. Complexation of Cm(III) with aqueous phosphates at elevated temperatures. Goldschmidt 2020, Jun 2020, Honolulu, United States. 2020. ⟨hal-02472059⟩

Norbert Jordan, Nina Huittinen, Isabelle Jessat, Florent Réal, Valérie Vallet, et al.. Impact of temperature on the complexation of Eu(III) and Cm(III) with aqueous phosphates. 17th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2019, Kyoto, Japan. 2019. ⟨hal-02282363⟩

Florent Réal, Valérie Vallet. Realistic ab initio spectroscopy of f elements in aqueous solution. 10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland. 2018. ⟨halshs-01806876⟩

Hanna Oher, Florent Réal, Thomas Vercouter, Valérie Vallet. Exploring excited state potential energy profile and luminescence properties of uranyl complexes by combination of TRLFS and $ab\ initio$ methods. 4th International Workshop on Advanced Techniques in Actinide Spectroscopy, Nov 2018, Nice, France. 2018. ⟨cea-02338736⟩

Florent Réal, Valérie Vallet, Patric Lindqvist-Reis, Rafał Janicki. Unravelling the excited state dynamics and luminescence of the aqueous cerium(III) ion by combined experimental and theoretical approaches. 28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. 2017. ⟨hal-01485176⟩

Eléonor Acher, Dominique Guillaumont, Michel Masella, Valérie Vallet, Florent Réal. A consistent molecular model to predict the behavior of early tetravalent actinides. WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry, Aug 2017, Munich, Germany. 2017. ⟨hal-01580874⟩

Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, Paul W. Ayers, Valérie Vallet, et al.. 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, Sep 2017, Marburg, Germany. 2017. ⟨hal-01546523⟩

Florent Réal, Sophie Kervazo, François Virot, Andre Severo Pereira Gomes, Valérie Vallet. Investigation of the spectroscopic and thermodynamics properties of gaseous plutonium oxides. Workshop Excited States Simulations: Bridging Scales, Nov 2016, Marseille, France. 2016. ⟨hal-01391147⟩

Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot, Małgorzata Olejniczak, et al.. Relativistic correlated calculations of the thermodynamic properties of gaseous plutonium oxides. ISTCP IX 2016 Conference, Jul 2016, Grand Forks, United States. 2016. ⟨hal-01352696⟩

Dumitru-Claudiu Sergentu, Florent Réal, Nicolas Galland, Rémi Maurice. The peculiar electronic structure of AtO⁺ in water. IMAMPC 2016, Jun 2016, Le Havre, France. ⟨in2p3-01446967⟩

Manuel Goubet, Pascale Soulard, Olivier Pirali, Pierre Asselin, Florent Réal, et al.. Dimerization equilibrium of infrared spectroscopy and electronic structure calculations. AMOC 2015 Anharmonicity in medium-sized molecules and clusters, Apr 2015, Madrid, Spain. 2015. ⟨hal-01476658⟩

Rémi Maurice, Florent Réal, André Severo Pereira Gomes, Valérie Vallet, Gilles Montavon, et al.. Effective bond orders from spin-orbit configuration interaction approaches. New Frontiers of Relativistic Quantum Chemistry, Jun 2015, Pékin, China. ⟨in2p3-01154147⟩

Małgorzata Olejniczak, François Virot, Florent Réal, Andre Severo Pereira Gomes, Valérie Vallet. Theoretical modelling of optical and thermodynamical properties of actinide (U, Np, Pu,...) complexes. 46th Conference of the European Group on Atomic Systems, Jul 2014, Lille, France. 2014. ⟨hal-01265142⟩

Andre Severo Pereira Gomes, Florent Réal, Valérie Vallet, Nicolas Galland, Celestino Angeli, et al.. Getting to know the enigmatic astatine: towards the theoretical modeling of astatine-contaning species in condensed phase. 11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics (REHE-2014), Sep 2014, Smolenice, Slovakia. 2014. ⟨hal-01653983⟩

Andre Severo Pereira Gomes, Christoph Jacob, Florent Réal, Lucas Visscher, Valérie Vallet. Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding. 7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. 2013. ⟨hal-01653974⟩

Yansel Omar Guerrero Martínez, Florent Réal, Bernd Schimmelpfennig, Michael Trumm, Michel Masella, et al.. Development and application of a polarizable force-field for halides counter anions and lanthanides cations in aqueous solution. International Meeting on Atomic and Molecular Physics and Chemistry, Jul 2013, Lille, France. 2013. ⟨hal-01273530⟩

Andre Severo Pereira Gomes, Florent Réal, Nicolas Galland, Valérie Vallet. Electronic structure investigation of the evanescent AtO⁺ ion. 7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. 2013. ⟨hal-01077537⟩

Valérie Vallet, Florent Réal, Yansel Omar Guerrero Martínez, Michael Trumm, Bernd Schimmelpfennig, et al.. Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution. Advanced Techniques in Actinide Spectroscopy (ATAS), Nov 2012, Dresden, Germany. 2012. ⟨hal-01273521⟩

Andre Severo Pereira Gomes, Christoph Jacob, Florent Réal, Lucas Visscher, Valérie Vallet. Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding. 48th Symposium on Theoretical Chemistry (STC 2012), Sep 2012, Karlsruhe, Germany. 2012. ⟨hal-01273509⟩

Valérie Vallet, Florent Réal, Yansel Omar Guerrero Martínez, Michael Trumm, Bernd Schimmelpfennig, et al.. Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution. 14th ICQC (International Conference of Quantum Chemistry), Jun 2012, Boulder, United States. 2012. ⟨hal-01273482⟩

Julie Champion, M. Le Ferrec, Gilles Montavon, Florent Réal, Tarah Ayed, et al.. Combined experimental and theoretical investigations of the heavy highlight electromobility. (I- and At-). Les XIIIèmes Journées Nationales de Radiochimie, Oct 2012, Nantes, France. 2012. ⟨hal-01273504⟩

Valérie Vallet, Jonathan Coles, Florent Réal, Houriez Céline, Michel Masella. NaCl salts in finite aqueous environments at the fine particle marine aerosol scale. 2021. ⟨hal-03360947⟩

Abdelmounaim Failali, Eléonor Acher, Dominique Guillaumont, Valérie Vallet, Florent Réal. Structural and thermodynamics properties of pure phase alkanes, monoamides and alkane/monoamide mixtures with an ab initio based force-field model. 2021. ⟨hal-03481112⟩