Florent Réal MCF-HDR à l'Université de Lille (lab. PHLAM)

Présentation

Publications

Article dans une revue (48)

Persistent mono-oxo bonding with protactinium(V) revealed in highly acidic chloride solutions Melody Maloubier,Tamara Shaaban,Florent Réal,C. Le Naour,Hanna Oheret al. Angewandte Chemie International Edition, 2026, 65 (11), pp.e18403. ⟨10.1002/anie.202518403⟩ Article dans une revue hal-05403877v1
U&lt;sup&gt;4+&lt;/sup&gt; Speciation in Acidic Aqueous Solution: Insights from UV-Vis, EXAFS, XANES and Quantum-Statistical Simulations Gema Raposo-Hernández,Rafael Pappalardo,Florent Réal,Valérie Vallet,Enrique Sanchez Marcos Inorganic Chemistry, 2025, 64 (30), pp.15321-15331. ⟨10.1021/acs.inorgchem.5c01854⟩ Article dans une revue hal-05111940v1
Towards a Realistic Theoretical Electronic Spectra of Metal Aqua Ions in Solution: The Case of Ce(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;n&lt;/sub&gt;&lt;sup&gt;3+&lt;/sup&gt; Using Statistical Methods and Quantum Chemistry Calculation Gema Raposo-Hernández,Rafael Pappalardo,Florent Réal,Valérie Vallet,Enrique Sánchez Marcos The Journal of Chemical Physics, 2024, 161 (14), pp.144109. ⟨10.1063/5.0228155⟩ Article dans une revue hal-04723040v1
Stability of the protactinium(V) mono-oxo cation probed by first-principle calculations Tamara Shaaban,Florent Réal,Rémi Maurice,Valérie Vallet Chemistry - A European Journal, 2024, 30 (15), pp.e202304068. ⟨10.1002/chem.202304068⟩ Article dans une revue hal-04329412v1
Is the protactinium(V) mono-oxo bond weaker than what we thought? Tamara Shaaban,Hanna Oher,Jean Aupiais,Julie Champion,André Severo Pereira Gomeset al. Chemical Communications, 2024, 60, pp.14376-14379. ⟨10.1039/D4CC04522J⟩ Article dans une revue hal-04690060v1
Excited states of polonium(IV ) : electron correlation and spin–orbit coupling in the Po&lt;sup&gt;4+&lt;/sup&gt; free ion andin the bare and solvated [PoCl&lt;sub&gt;5&lt;/sub&gt;]&lt;sup&gt;-&lt;/sup&gt; and [PoCl&lt;sub&gt;6&lt;/sub&gt;]&lt;sup&gt;2-&lt;/sup&gt; complexes Nadiya Zhutova,Florent Réal,Eric Renault,Valérie Vallet,Rémi Maurice Physical Chemistry Chemical Physics, 2023, 25, pp.24603-24612. ⟨10.1039/D3CP03317A⟩ Article dans une revue hal-04221261v1
Uranium(IV) alkyl cations: synthesis, structures, comparison with thorium(IV) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity Nicholas Andreychuk,Balamurugan Vidjayacoumar,Jeffrey Price,Sophie Kervazo,Craig Peepleset al. Chemical Science, 2022, 13, pp.13748-13763. ⟨10.1039/D2SC04302E⟩ Article dans une revue hal-03847721v1
Structural and thermodynamics properties of pure phase alkanes, monoamides and alkane/monoamide mixtures with an ab initio based force-field model Abdelmounaim Failali,Eléonor Acher,Dominique Guillaumont,Valérie Vallet,Florent Réal Journal of Molecular Liquids, 2022, 363, pp.119797. ⟨10.1016/j.molliq.2022.119797⟩ Article dans une revue hal-03481112v1
Geometries, interaction energies and bonding in [Po(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;n&lt;/sub&gt;]&lt;sup&gt;4+&lt;/sup&gt; and [PoCl&lt;sub&gt;n&lt;/sub&gt;]&lt;sup&gt;4-n&lt;/sup&gt; complexes Nadiya Zhutova,Florent Réal,Valérie Vallet,Rémi Maurice Physical Chemistry Chemical Physics, 2022, 24, pp.26180-26189. ⟨10.1039/d2cp04001h⟩ Article dans une revue hal-03768316v1
A molecular scale investigation of organic/inorganic ion selectivity at the air–liquid interface Ozge Ozgurel,Denis Duflot,Michel Masella,Florent Réal,Celine Toubin ACS Earth and Space Chemistry, 2022, 6 (7), pp.1698-1716. ⟨10.1021/acsearthspacechem.1c00394⟩ Article dans une revue hal-03726342v1
NaCl salts in finite aqueous environments at the fine particle marine aerosol scale Valérie Vallet,Jonathan Coles,Florent Réal,Houriez Céline,Michel Masella ACS Earth and Space Chemistry, 2022, 6 (6), pp.1612-1626. ⟨10.1021/acsearthspacechem.2c00082⟩ Article dans une revue hal-03360947v1
Influence of the first coordination of uranyl on its luminescence properties: study of uranyl binitrate with N,N-dialkyl amide DEHiBA and water Hanna Oher,Geoffroy Ferru,Laurent Couston,Laurence Berthon,Dominique Guillaumontet al. Inorganic Chemistry, 2022, 61 (2), pp.890-901. ⟨10.1021/acs.inorgchem.1c02618⟩ Article dans une revue hal-03325299v1
Revisiting the Complexation of Cm(III) with Aqueous Phosphates: What Can We Learn from the Complex Structures Using Luminescence Spectroscopy and Ab Initio Simulations? Nina Huittinen,Isabelle Jessat,Florent Réal,Valérie Vallet,Sebastian Starkeet al. Inorganic Chemistry, 2021, 60 (14), pp.10656-10673. ⟨10.1021/acs.inorgchem.1c01319⟩ Article dans une revue hal-03276079v1
Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium(IV) by monoamide and carbamide extractants Abdelmounaim Failali,Eléonor Acher,Valérie Vallet,Florent Réal,Dominique Guillaumont Physical Chemistry Chemical Physics, 2021, 23, pp.2229-2237. ⟨10.1039/D0CP05363E⟩ Article dans une revue hal-03116082v1
La radiochimie théorique comme composante essentielle de la radiochimie moléculaire Rémi Maurice,Eléonor Acher,Nicolas Galland,André Severo Pereira Gomes,Dominique Guillaumontet al. L'Actualité Chimique, 2021, 460-461, pp.42-47 Article dans une revue hal-03172988v1
Structure–Property Relationships in Photoluminescent Bismuth Halide Organic Hybrid Materials R. Lee Ayscue,Valérie Vallet,Jeffery A. Bertke,Florent Réal,Karah E. Knope Inorganic Chemistry, 2021, 60 (13), pp.9727--9744. ⟨10.1021/acs.inorgchem.1c01025⟩ Article dans une revue hal-03262995v1
Influence of Alkaline Earth Metal Ions on Structures and Luminescent Properties of Na&lt;sub&gt;m&lt;/sub&gt;M&lt;sub&gt;n&lt;/sub&gt;UO&lt;sub&gt;2&lt;/sub&gt;(CO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;3&lt;/sub&gt; &lt;sup&gt;(4-m-2n)-&lt;/sup&gt; (M = Mg, Ca; m , n = 0–2): Time-Resolved Fluorescence Spectroscopy and Ab Initio Studies Hanna Oher,Thomas Vercouter,Florent Réal,Chengming Shang,Pascal E Reilleret al. Inorganic Chemistry, 2020, 59, pp.15036-15049. ⟨10.1021/acs.inorgchem.0c01986⟩ Article dans une revue hal-02955418v1
Carbon-Sulfur Bond Strength in Methanesulfinate and Benzenesulfinate Ligands Directs Decomposition of Np(V) and Pu(V) Coordination Complexes Valérie Vallet,Yu Gong,Mohammad Saab,Florent Réal,John Gibson Dalton Transactions, 2020, 49 (10), pp.3293-3303. ⟨10.1039/d0dt00125b⟩ Article dans une revue hal-02486581v1
Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation automated engine Eléonor Acher,Michel Masella,Valérie Vallet,Florent Réal Physical Chemistry Chemical Physics, 2020, 22, pp.2343-2350. ⟨10.1039/C9CP04912F⟩ Article dans une revue hal-02189107v1
Investigation of the luminescence of [UO&lt;sub&gt;2&lt;/sub&gt;X&lt;sub&gt;4&lt;/sub&gt;]&lt;sup&gt;2-&lt;/sup&gt; (X=Cl, Br) complexes in organic phase using time-resolved laser-induced fluorescence spectroscopy and quantum chemical simulations Hanna Oher,Thomas Vercouter,Florent Réal,Valérie Vallet Inorganic Chemistry, 2020, 59 (9), pp.5896-5906. ⟨10.1021/acs.inorgchem.9b03614⟩ Article dans une revue hal-02407977v1
Conformational Landscape of Oxygen-Containing Naphthalene Derivatives Manuel Goubet,Marie-Aline Martin-Drumel,Florent Réal,Valérie Vallet,Olivier Pirali Journal of Physical Chemistry A, 2020, 124, pp.4484-4495. ⟨10.1021/acs.jpca.0c01188⟩ Article dans une revue hal-02613756v1
Synthesis and Photoluminescence of Three Bismuth(III)-Organic Compounds Bearing Heterocyclic N-Donor Ligands Alyssa K. Adcock,R Lee Ayscue,Leticia M. Breuer,Chloe P. Verwiel,Alexander C. Marwitzet al. Dalton Transactions, 2020, 49, pp.11756--11771. ⟨10.1039/d0dt02360d⟩ Article dans une revue hal-02914179v1
Accurate Predictions of Volatile Plutonium Thermodynamic Properties Sophie Kervazo,Florent Réal,André Severo Pereira Gomes,François Virot,Valérie Vallet Inorganic Chemistry, 2019, 58, pp.14507-14521. ⟨10.1021/acs.inorgchem.9b02096⟩ Article dans une revue hal-02151801v1
Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and cabroxylates in aqueous environment Florent Réal,Valérie Vallet,Michel Masella Journal of Computational Chemistry, 2019, 49, pp.1209-1218. ⟨10.1002/jcc.25779⟩ Article dans une revue hal-01987259v1
Ion hydration free energies and water surface potential in water nano drops: The cluster pair approximation and the proton hydration Gibbs free energy in solution Céline Houriez,Florent Réal,Valérie Vallet,Michael Mautner,Michel Masella The Journal of Chemical Physics, 2019, 151 (17), pp.174504. ⟨10.1063/1.5109777⟩ Article dans une revue hal-02355191v1
Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce&lt;sup&gt;3+&lt;/sup&gt; Ions by Experiment and Theory Patric Lindqvist-Reis,Florent Réal,Rafał Janicki,Valérie Vallet Inorganic Chemistry, 2018, 57, pp.10111-10121. ⟨10.1021/acs.inorgchem.8b01224⟩ Article dans une revue hal-01856652v1
Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory Yassine Bouchafra,Avijit Shee,Florent Réal,Valérie Vallet,André Severo Pereira Gomes Physical Review Letters, 2018, 121, pp.266001. ⟨10.1103/PhysRevLett.121.266001⟩ Article dans une revue hal-01913278v1
Facing the challenge of predicting the standard formation enthalpies of n -butyl-phosphate species with ab initio methods Mohamad Saab,Florent Réal,Martin Šulka,Laurent Cantrel,François Virotet al. The Journal of Chemical Physics, 2017, 146 (24), pp.244312. ⟨10.1063/1.4986953⟩ Article dans une revue hal-01494184v1
Organic ion association in aqueous phase and ab initio -based force fields: The case of carboxylate/ammonium salts Celine Houriez,Valérie Vallet,Florent Réal,Michael Meot-Ner (mautner),Michel Masella The Journal of Chemical Physics, 2017, 147, pp.161720. ⟨10.1063/1.4997996⟩ Article dans une revue hal-01579459v1
On the Multi-Reference Nature of Plutonium Oxides: PuO&lt;sub&gt;2&lt;/sub&gt;&lt;sup&gt;2+&lt;/sup&gt;, PuO&lt;sub&gt;2&lt;/sub&gt;, PuO&lt;sub&gt;3&lt;/sub&gt; and PuO&lt;sub&gt;2&lt;/sub&gt;(OH)&lt;sub&gt;2&lt;/sub&gt; Katharina Boguslawski,Florent Réal,Paweł Tecmer,Corinne Dupperouzel,André Severo Pereira Gomeset al. Physical Chemistry Chemical Physics, 2017, 19, pp.4317-4329. ⟨10.1039/C6CP05429C⟩ Article dans une revue hal-01435717v1
Aqueous chemistry of Ce(IV): estimations using actinide analogues Rémi M Marsac,Florent Réal,Nidhul Lal Banik,Mathieu Pédrot,Olivier Pourretet al. Dalton Transactions, 2017, 46 (39), pp.13553-13561. ⟨10.1039/C7DT02251D⟩ Article dans une revue insu-01588240v1
Unraveling the hydration-induced ground-state change of AtO&lt;sup&gt;+&lt;/sup&gt; by relativistic and multiconfigurational wave-function-based methods Dumitru-Claudiu Sergentu,Florent Réal,Gilles F Montavon,Nicolas Galland,Rémi Maurice Physical Chemistry Chemical Physics, 2016, 18, pp.32703-32712. ⟨10.1039/C6CP05028J⟩ Article dans une revue in2p3-01447927v1
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 Nidhu Lal Banik,Valérie Vallet,Florent Réal,Réda Mohamed Belmecheri,Bernd Schimmelpfenniget al. Dalton Transactions, 2016, 45 (2), pp.453. ⟨10.1039/c5dt03560k⟩ Article dans une revue hal-01213903v1
Standard free energy of the equilibrium between the trans-monomer and the cyclic-dimer of acetic acid in the gas phase from infrared spectroscopy Manuel Goubet,Pascale Soulard,Olivier Pirali,Pierre Asselin,Florent Réalet al. Physical Chemistry Chemical Physics, 2015, 17 (11), pp.7477-7488. ⟨10.1039/c4cp05684a⟩ Article dans une revue hal-01135284v1
Electronic structure investigation of the evanescent AtO&lt;sup&gt;+&lt;/sup&gt; ion Andre Severo Pereira Gomes,Florent Réal,Renzo Cimiraglia,Valérie Vallet,Celestino Angeliet al. Physical Chemistry Chemical Physics, 2014, 16, pp.9238. ⟨10.1039/C3CP55294B⟩ Article dans une revue hal-01077517v1
Revisiting a many-body model for water based on a single polarizable site: From gas phase clusters to liquid and air/liquid water systems Florent Réal,Valérie Vallet,Jean-Pierre Flament,Michel Masella The Journal of Chemical Physics, 2013, 139, pp.114502. ⟨10.1063/1.4821166⟩ Article dans une revue hal-00880354v1
Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions Florent Réal,Michael Trumm,Bernd Schimmelpfennig,Michel Masella,Valérie Vallet Journal of Computational Chemistry, 2013, 34, pp.707-719. ⟨10.1002/jcc.23184⟩ Article dans une revue istex hal-00786654v1
Rationalization of the Solvation Effects on the AtO+ Ground-State Change Tahra Ayed,Florent Réal,Gilles F Montavon,Nicolas Galland Journal of Physical Chemistry B, 2013, 117, pp.10589. ⟨10.1021/jp406803e⟩ Article dans une revue hal-01231233v1
Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F&lt;sup&gt;-&lt;/sup&gt;, Cl&lt;sup&gt;-&lt;/sup&gt;, and Br&lt;sup&gt;-&lt;/sup&gt;. Michael Trumm,Yansel Omar Guerrero Martínez,Florent Réal,Michel Masella,Valérie Valletet al. The Journal of Chemical Physics, 2012, 136, pp.044509. ⟨10.1063/1.3678294⟩ Article dans une revue hal-00786658v1
Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent Florent Réal,Michael Trumm,Valérie Vallet,Bernd Schimmelpfennig,Michel Masellaet al. Journal of Physical Chemistry B, 2010, 114, pp.15913. ⟨10.1021/jp108061s⟩ Article dans une revue hal-00567307v1
On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating $f^0$ actinide species. Emmanuel Fromager,Florent Réal,Pernilla Wåhlin,Ulf Wahlgren,Hans Jørgen Aa Jensen The Journal of Chemical Physics, 2009, 131, pp.054107. ⟨10.1063/1.3187032⟩ Article dans une revue hal-01373289v1
Ab initio theoretical study of the electronic structure of UO2+ and [UO2(CO3)3]5 Fernando Ruiperéz,Cécile Danilo,Florent Réal,Jean-Pierre Flament,Valérie Valletet al. Journal of Physical Chemistry A, 2009, 113, pp.1420. ⟨10.1021/jp809108h⟩ Article dans une revue hal-00410180v1
Benchmarking Electronic Structure Calculations on the Bare UO&lt;sub&gt;2&lt;/sub&gt;&lt;sup&gt;2+&lt;/sup&gt; ion: How Different are Single and Multireference Electron Correlation Methods? Florent Réal,Andre Severo Pereira Gomes,Lucas Visscher,Valérie Vallet,Ephraim Eliav Journal of Physical Chemistry A, 2009, 113, pp.12504---12511. ⟨10.1021/jp903758c⟩ Article dans une revue hal-00410184v1
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 Y&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;:Bi&lt;sup&gt;3+&lt;/sup&gt; Florent Réal,Belén Ordejón,Valérie Vallet,Jean-Pierre Flament,Joël Schamps The Journal of Chemical Physics, 2009, 131, pp.194501. ⟨10.1063/1.3259048⟩ Article dans une revue hal-00433223v1
Influence of the geometry of a hydrogen bond on conformational stability: a theoretical and experimental study of ethyl carbamate Manuel Goubet,Roman A. Motiyenko,Florent Réal,Laurent Margulès,Thérèse R Huetet al. Physical Chemistry Chemical Physics, 2009, 11, pp.1719. ⟨10.1039/B817361C⟩ Article dans une revue istex hal-00877921v1
Ab Initio Study of the Mechanism for Photoinduced Yl-Oxygen Exchange in Uranyl(VI) in Acidic Aqueous Solution Florent Réal,Valérie Vallet,Ulf Wahlgren,Ingmar Grenthe Journal of the American Chemical Society, 2008, 130 (35), pp.11742-11751. ⟨10.1021/ja8026407⟩ Article dans une revue istex hal-04218366v1
Theoretical investigation of the energies and geometries of photo-excited uranyl(VI) ion: a comparison between wave-function theory and density functional theory Florent Réal,Valérie Vallet,Ulf Wahlgren,Christel Marian The Journal of Chemical Physics, 2007, 127, pp.214302 Article dans une revue hal-00186596v1
Ab initio simulation of photoluminescence: Bi3+ in Y2O3 (S6 site) J Schamps,J.P Flament,Florent Réal,I Noiret Optical Materials, 2003, 24 (1-2), pp.221-230. ⟨10.1016/S0925-3467(03)00128-9⟩ Article dans une revue istex hal-04218368v1

Communication dans un congrès (84)

Vibrational identification of uranyl peroxo-carbonate complexes in solution: insights from &lt;sup&gt;18&lt;/sup&gt;O labeling and DFT Julien Margate,Leonard Floarea,Charles Coubronne,Elise Berrier,Gaëlle Milanoleet al. 4ème Rencontres Rayonnement RadioChimie R3C2026, Jun 2026, Orsay, France Communication dans un congrès hal-05563668v1
Probing the Coordination and Electronic Structure of Protactinium(V) by High-Resolution X-ray Spectroscopy and Relativistic Quantum Chemistry Valérie Vallet,Tamara Shaaban,Robert Polly,Florent Réal,André Severo Pereira Gomeset al. 4ème Rencontres Rayonnement RadioChimie R3C2026, Jun 2026, Orsay, France Communication dans un congrès hal-05562274v1
Experimental and Quantum Chemical Insights into the Coordination Chemistry of Protactinium(V) in Chloride Media Tamara Shaaban,Melody Maloubier,C. Le Naour,Bruno Siberchicot,Florent Réalet al. NF3C: Nuclear Fuel Cycle: a chemistry conference (Third Edition), Feb 2026, 100% virtual edition, France Communication dans un congrès hal-05490027v1
Heavy elements spectroscopy in solution : the meeting of theory and experiment Nadiya Zhutova,Gema Raposo-Hernández,Rémi Maurice,Rafael R. Pappalardo,Enrique Sanchez Marcoset al. 4ème Rencontres Rayonnement RadioChimie R3C2026, Jun 2026, Orsay, France Communication dans un congrès hal-05562275v1
Electronic Structure of Protactinium(V) and Uranyl Complexes from High-Resolution X-ray Spectroscopy and Relativistic Theory Valérie Vallet,Tamara Shaaban,Robert Polly,Florent Réal,André Severo Pereira Gomeset al. 12th International Conference on f-Elements (ICfE-12), Department of Chemistry, The University of Manchester, Sep 2026, Manchester, United Kingdom Communication dans un congrès hal-05538014v1
Predictive X-ray spectroscopy of actinide complexes: from HERFD-XANES to RIXS maps via relativistic quantum chemistry Valérie Vallet,Tamara Shaaban,Robert Polly,Florent Réal,André Severo Pereira Gomeset al. 3rd International Workshop on Theory Frontiers in Actinide Science: Chemistry & Materials, Los Alamos National Laboratory (LANL) – Center for Nonlinear Studies, Mar 2026, Seattle, United States Communication dans un congrès hal-05537974v1
Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) Complexes Tamara Shaaban,C. Le Naour,Hanna Oher,Titouan Aubert,Pier Lorenzo Solariet al. RCP2025 : Rencontres de Chimie Physique 2025, Sep 2025, Aussois, France Communication dans un congrès hal-05090797v1
Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) Complexes Tamara Shaaban,C. Le Naour,Hanna Oher,Titouan Aubert,Pier Lorenzo Solariet al. 54èmes Journées des Actinides, Mar 2025, Annecy, France Communication dans un congrès hal-05000861v1
Cm(III) and Eu(III) complexation with aqueous phosphates: an experimental, thermodynamic, and ab initio study Norbert Jordan,Isabelle Jessat,Nina Huittinen,Valérie Vallet,Florent Réal safeND 2025: The third BASE research symposium, Sep 2025, Berlin, Germany Communication dans un congrès hal-05011147v1
Experimental and quantum chemical insights into the coordination chemistry of protactinium(V) in chloride media Melody Maloubier,Tamara Shaaban,C. Le Naour,Bruno Siberchicot,Florent Réalet al. 19th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2025, La Nouvelle Orléans, United States Communication dans un congrès hal-04949432v1
Quantum‑Chemical Insights into Actinide Bonding and Spectroscopy: Volatility, 5f/6d Orbital Contributions, and Spectral Signatures Valérie Vallet,André Severo Pereira Gomes,Florent Réal RCP2025 : Rencontres de Chimie Physique 2025, Sep 2025, Aussois, France Communication dans un congrès hal-05218012v1
Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) Complexes Tamara Shaaban,C. Le Naour,Hanna Oher,Titouan Aubert,Pier Lorenzo Solariet al. Journées de l’association CenTRA, Jun 2025, Lille, France Communication dans un congrès hal-05090795v1
Unveiling Actinide Electronic Structure with HERFD-XANES and Quantum Chemistry: From Uranyl to Protactinium Complexes Valérie Vallet,Florent Réal,André Severo Pereira Gomes,Tamara Shaaban,Wilken Aldair Misaelet al. 19th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2025, La Nouvelle Orléans, United States Communication dans un congrès hal-04949430v1
The Coordination Chemistry of U&lt;sup&gt;4+&lt;/sup&gt; in Aqueous Solutions: Challenges and Insights from Spectroscopy and Theory Gema Raposo-Hernández,Rafal Pappalardo,Enrique Sanchez Marcos,Florent Réal,Valérie Vallet 54èmes Journées des Actinides, Mar 2025, Annecy, France Communication dans un congrès hal-05000885v1
Complexation of Protactinium(V) with Chlorides in aqueous solution: Thermodynamic and Structural Insights Melody Maloubier,Tamara Shaaban,Hanna Oher,Florent Réal,Valérie Valletet al. 54èmes Journées des Actinides, Mar 2025, Annecy, France Communication dans un congrès hal-05000871v1
Core and valence properties of heavy element species from relativistic (embedded) coupled cluster calculations André Severo Pereira Gomes,Xiang Yuan,Loïc Halbert,Florent Réal,Valérie Vallet ISTCP2024 - 11th Triennial Congress of the International Society for Theoretical Chemical Physics, Oct 2024, Qingdao, China Communication dans un congrès hal-04740854v1
Effect of ligands on Pa&lt;sup&gt;5+&lt;/sup&gt; and PaO&lt;sup&gt;3+&lt;/sup&gt; relative stabilities: A computational study Tamara Shaaban,Valérie Vallet,Florent Réal,Rémi Maurice 53rd Journées des Actinides international conference, Apr 2024, Lille, France Communication dans un congrès hal-04417599v1
Chemistry and speciation of protactinium +IV – a theoretical study Hanna Oher,Melody Maloubier,C. Le Naour,Florent Réal,Valérie Valletet al. 53rd Journées des Actinides international conference, Apr 2024, Lille, France Communication dans un congrès hal-04417209v1
Ground and excited state properties of heavy element systems from relativistic (embedded) coupled cluster calculations Loïc Halbert,Xiang Yuan,Florent Réal,Valérie Vallet,André Severo Pereira Gomes Rencontres ThéMoSiA-RCTF 2024, Jun 2024, Rouen, France Communication dans un congrès hal-04622626v1
Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method Valérie Vallet,Hanna Oher,Florent Réal,André Severo Pereira Gomes,Richard E. Wilson 11th international conference on f elements, Aug 2023, Strasbourg, France Communication dans un congrès hal-04085802v1
Effect of inorganic ligands on Pa&lt;sup&gt;5+&lt;/sup&gt; and PaO&lt;sup&gt;3+&lt;/sup&gt; relative stabilities: A computational study Shaaban Tamara,Valérie Vallet,Florent Réal Webinaire du GDR SciNEE, Oct 2023, Online, France Communication dans un congrès hal-04210673v1
Effect of inorganic ligands on Pa&lt;sup&gt;5+&lt;/sup&gt; and PaO&lt;sup&gt;3+&lt;/sup&gt; relative stabilities: A computational study Tamara Shaaban,Valérie Vallet,Florent Réal 11th international conference on f elements, Aug 2023, Strasbourg, France Communication dans un congrès hal-04027450v1
IO radical yields from iodide oxidation by ozone on aqueous aerosol proxy surfaces Markus Ammann,Roose Antoine,Henning Finkenzeller,Florent Réal,Valérie Valletet al. A Molecular Level Understanding of Atmospheric Aerosols (MUOAA 2022), May 2022, Los Angeles, United States Communication dans un congrès hal-03527388v1
Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species Florent Réal,Valérie Vallet,André Severo Pereira Gomes,Sophie Kervazo,Mohamad Saabet al. Plutonium Futures: The Science 2022, Sep 2022, Avignon, France Communication dans un congrès hal-03630522v1
Complexation of Cm(III) with aqueous phosphates at elevated temperatures: a luminescence, thermodynamic, and ab initio study Norbert Jordan,Nina Huittinen,Isabelle Jessat,Florent Réal,Valérie Valletet al. Plutonium Futures: The Science 2022, Sep 2022, Avignon, France Communication dans un congrès hal-03630535v1
Incorporating many-body and environment effects on luminescence and core spectroscopies Matteo de Santis,Hanna Oher,Florent Réal,André Severo Pereira Gomes,Valérie Vallet GDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France Communication dans un congrès hal-03466080v1
Apports de la modélisation théorique à la radiochimie moléculaire Valérie Vallet,Florent Réal,André Severo Pereira Gomes,Michel Masella,François Virot 2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France Communication dans un congrès hal-03715129v1
Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species Loïc Halbert,Xiang Yuan,Florent Réal,Valérie Vallet,André Severo Pereira Gomes ATAS-AnXAS, Oct 2022, Grenoble, France Communication dans un congrès hal-03817321v1
ONIOM QM/MM investigation of the iodide oxidation by ozone on particle Antoine Roose,Henning Finkenzeller,Florent Réal,Valérie Vallet,Céline Toubinet al. A Molecular Level Understanding of Atmospheric Aerosols (MUOAA 2022), May 2022, Los Angeles, United States Communication dans un congrès hal-03514512v1
Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method Valérie Vallet,Hanna Oher,Florent Réal,Thomas Vercouter,André Severo Pereira Gomeset al. 29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, United States Communication dans un congrès hal-03630579v1
Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method Valérie Vallet,Hanna Oher,Florent Réal,Thomas Vercouter,André Severo Pereira Gomeset al. ATAS-AnXAS Workshop, Oct 2022, Grenoble, France Communication dans un congrès hal-03701489v1
Exploring excited state potential energy profile and luminescence properties of f-element complexes by TRLFS and ab initio method Valérie Vallet,Hanna Oher,Florent Réal,Thomas Vercouter,André Severo Pereira Gomeset al. Journées plénières 2022 du GDR EMIE, Jun 2022, Dunkerque, France Communication dans un congrès hal-03695090v1
Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species Loïc Halbert,Xiang Yuan,Florent Réal,Valérie Vallet,André Severo Pereira Gomes REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy Communication dans un congrès hal-03906568v1
Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method Valérie Vallet,Hanna Oher,Florent Réal,Thomas Vercouter,André Severo Pereira Gomeset al. Actinide revisited 2022, Sep 2022, Dresden, Germany Communication dans un congrès hal-03630584v1
Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium(IV) by monoamide and carbamide extractants Abdelmounaim Failali,Dominique Guillaumont,Eléonor Acher,Valérie Vallet,Florent Réal JdA-2021: 50èmes Journées des Actinides, Mar 2021, Rennes, France Communication dans un congrès hal-03145196v1
Electronic structure of actinide systems from relativistic correlated and quantum embedding approaches André Severo Pereira Gomes,Valérie Vallet,Florent Réal,Lucas Visscher,Christoph R. Jacob Topical meeting on Condensed-Matter Chemistry on Actinides: The Kumatori meeting 2021, Feb 2021, Kyoto, Japan Communication dans un congrès hal-03132192v1
Nuclear recycling process: the new extracting molecules bring new challenges for molecular modelling Abdelmounaim Failali,Dominique Guillaumont,Eléonor Acher,Valérie Vallet,Florent Réal SolvATE2021: Scientific Meeting of the GdR SolvATE, Dec 2021, Villeneuve d'Ascq, France Communication dans un congrès hal-03472335v1
MD Investigation of the organic/inorganic ions selectivity at the air-liquid interface Ozge Ozgurel,Florent Réal,Denis Duflot,Michel Masella,Céline Toubin SolvATE2020: Scientific Meeting of the GdR SolvATE, Nov 2020, Online, France Communication dans un congrès hal-03019154v1
Molecular level modeling of aerosol particles: inputs and limitations Céline Toubin,Antoine Roose,Césaire Fotsing-Kwetche,Denis Duflot,Richard Asamoah Opokuet al. European Virtual Workshop on Molecular Simulations of Atmospheric Systems, Virtual workshop, Jun 2020, Lausanne, Switzerland Communication dans un congrès hal-02964828v1
Relativistic equation of motion coupled cluster theory André Severo Pereira Gomes,Valérie Vallet,Florent Réal,Loïc Halbert Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France Communication dans un congrès hal-02434413v1
2020 et les premiers pas du « Cluster de recherche » OVERSEE (mOdélisation innoVante dEs aéRoSols dE radionucléidEs » Valérie Vallet,Denis Duflot,Florent Réal,André Severo Pereira Gomes,Céline Toubinet al. Journée scientifique IRePSE, Nov 2020, Lille, France Communication dans un congrès hal-03003208v1
A combined ab initio and time-resolved laser-induced fluorescence study of uranium-ligand interactions Hanna Oher,Thomas Vercouter,Florent Réal,Valérie Vallet JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Nov 2020, Visioconférence, France Communication dans un congrès hal-02984085v1
Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species Valérie Vallet,Florent Réal,André Severo Pereira Gomes,Sophie Kervazo,Mohamad Saabet al. International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States Communication dans un congrès hal-02459463v1
Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio methods Hanna Oher,Valérie Vallet,Thomas Vercouter,Florent Réal International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States Communication dans un congrès hal-02460075v1
Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians Yassine Bouchafra,Loïc Halbert,Florent Réal,Valérie Vallet,François Virotet al. ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway Communication dans un congrès hal-02157296v1
Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée Valérie Vallet,Florent Réal,André Severo Pereira Gomes 25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France Communication dans un congrès hal-02020843v1
Testing thermal scattering law for light water at 600 k using vesta 2.2.0 depletion calculations Ichou Raphaëlle,Vaibhav Jaiswal,Luiz Leal,Florent Réal,Valérie Vallet 11th International conference on Nuclear Criticality Safety, ICNC 2019, Sep 2019, PARIS, France Communication dans un congrès hal-02463773v1
Caractérisation des Radioéléments par Modélisation Moléculaire Valérie Vallet,Florent Réal,André Severo Pereira Gomes COLLOQUE MÉTALLO-MIX -- Les éléments métalliques : un trait d’union entre les sciences, CNRS MITI, Oct 2019, Paris, France Communication dans un congrès hal-02305367v1
Modélisation réaliste de la spectroscopie électronique du Pa(IV) en solution aqueuse Florent Réal,Eléonor Acher,Michel Masella,Valérie Vallet 25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France Communication dans un congrès hal-02142438v1
Exploring excited state potential energy profile and luminescence properties of uranyl complexes by TRLFS and ab initio methods Hanna Oher,Florent Réal,Valérie Vallet,Thomas Vercouter 49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy Communication dans un congrès hal-02084017v1
Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations Yassine Bouchafra,Avijit Shee,Florent Réal,Valérie Vallet,André Severo Pereira Gomes 257th American Chemical Society National Meeting, American Chemical Society, Jan 2019, Orlando, United States Communication dans un congrès hal-01980637v1
Vision lilloise de la modélisation moléculaire de systèmes complexes environnés Florent Réal,Denis Duflot,André Severo Pereira Gomes,Daniel Peláez,Céline Toubinet al. Rencontres Prospectives 2019 : "Modélisations multi-échelle", Jun 2019, Nantes, France Communication dans un congrès hal-02486854v1
Theoretical study of Plutonium complexes with monoamides Abdelmounaim Failali,Dominique Guillaumont,Eléonor Acher,Valérie Vallet,Florent Réal 12th European Conference on Computational Theoretical Chemistry, Sep 2019, Perugia, Italy Communication dans un congrès hal-03145191v1
Quantum and classical approaches to probe the structural, dynamical and hydration properties of tetravalent actinide elements Florent Réal,Eléonor Acher,Michel Masella,Valérie Vallet 255th ACS National Meeting, Mar 2018, New Orleans, United States Communication dans un congrès halshs-01742367v1
Predicting solvent effects on the photoelectron spectra of halide ions with WFT-in-DFT embedding Yassine Bouchafra,Avijit Shee,Florent Réal,Valérie Vallet,Andre Severo Pereira Gomes 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France Communication dans un congrès hal-01790489v1
Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations Florent Réal,Valérie Vallet,Yassine Bouchafra,André Severo Pereira Gomes Journée de la solvatation, Oct 2018, Lille, France Communication dans un congrès hal-03315753v1
Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure Sophie Kervazo,Florent Réal,François Virot,André Severo Pereira Gomes,Valérie Vallet 10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland Communication dans un congrès hal-02961202v1
Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure Sophie Kervazo,Florent Réal,François Virot,Stefan Knecht,Andre Severo Pereira Gomeset al. Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France Communication dans un congrès hal-01802451v1
Evaluation of thermal scattering law for light water based on new time-of-flight measurements at the Institute Laue-Langevin (ILL) Vaibhav Jaiswal,Luiz Leal,Nicolas Leclaire,Florent Réal,Valérie Vallet PHYTRA4 - The 4th International Conference on Physics and Technology of Reactors and Applications, Sep 2018, Marrakech, Morocco Communication dans un congrès hal-02377307v1
« Radiochimie théorique » : Calculs de chimie quantique et analyses de liaisons chimiques d’intérêt en radiochimie Rémi Maurice,Florent Réal,Valérie Vallet,Jérôme Roques JECRRC 2018 : 1ères Journées d’Etude de la Chimie sous Rayonnement et de la Radiochimie, May 2018, Strasbourg, France Communication dans un congrès hal-01805026v1
Probing the properties of the tetravalent actinide series in aqueous phase from atomistic simulations Eléonor Acher,Michel Masella,Valérie Vallet,Florent Réal 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France Communication dans un congrès hal-01790490v1
Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules Sophie Kervazo,Florent Réal,François Virot,André Severo Pereira Gomes,Valérie Vallet AVS 64th International Symposium, Oct 2017, Tampa, Florida, United States Communication dans un congrès hal-02961175v1
Quantum chemical prediction of standard formation enthalpies of uranyl nitrates and its degradation products Mohamad Saab,Florent Réal,Martin Šulka,François Virot,Laurent Cantrelet al. The 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 hal-01486181v1
A consistent molecular model to predict the behaviors of early tetravalent actinides in aqueous solution: from thorium to plutonium Eléonor Acher,Michel Masella,Valérie Vallet,Florent Réal 16th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2017, Barcelona, Spain Communication dans un congrès hal-01486658v1
Méthodes multi-références relativistes pour analyser les propriétés des systèmes fortement corrélés: oxydes de plutonium Sophie Kervazo,Florent Réal,François Virot,André Severo Pereira Gomes,Valérie Vallet Réunion plénière – Forum jeunes chercheurs du GdR de Spectroscopie Moléculaire SPECMO, PhLAM laboratory, May 2017, Lille, France Communication dans un congrès hal-01525288v1
Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules Sophie Kervazo,Florent Réal,François Virot,André Severo Pereira Gomes,Valérie Vallet REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany Communication dans un congrès hal-01546526v1
Combining DMRG with standard relativistic multireference methods to probe the properties of strongly correlated systems: Plutonium oxides Sophie Kervazo,Florent Réal,André Severo Pereira Gomes,François Virot,Valérie Vallet JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France Communication dans un congrès hal-01536232v1
Measurement of double differential cross-section of light water at high temperature and pressure to generate S(α,β) Vaibhav Jaiswal,Luiz Leal,Haeck Wim,Farhi Emmanuel,Yoann Calzavaraet al. 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 hal-01461324v1
A consistent molecular model to predict the behavior of early tetravalent actinides in aqueous solution: from thorium to plutonium Eléonor Acher,Florent Réal,Valérie Vallet,Michel Masella JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France Communication dans un congrès hal-01536233v1
Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxides Sophie Kervazo,Florent Réal,François Virot,Andre Severo Pereira Gomes,Małgorzata Olejniczaket al. Quatrième réunion annuelle du GDR ThéMS, Laboratoire PhLAM, UMR 8523 CNRS, Université de Lille, Dec 2016, Lille, France Communication dans un congrès hal-01472513v1
Hydration-induced ground-state change of AtO&lt;sup&gt;+&lt;/sup&gt;: A relativistic and multiconfigurational wave function theory study Dumitru-Claudiu Sergentu,F. Réal,N. Galland,Rémi Maurice TACC 2016, Aug 2016, Seattle, United States Communication dans un congrès in2p3-01361872v1
Unraveling the structure and the excited state dynamics of the aqueous cerium(III) ion by combined experimental and theoretical approaches Florent Réal,Valérie Vallet,Rafał Janicki,Patric Lindqvist-Reis 46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France Communication dans un congrès hal-01265064v1
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 Valérie Vallet,Nidhu L Banik,Florent Réal,Réda Mohamed Belmecheri,Bernd Schimmelpfenniget al. 46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France Communication dans un congrès hal-01265058v1
Accessing Properties of Large Actinide systems with Frozen-Density Embedding Valérie Vallet,Małgorzata Olejniczak,Florent Réal,André Severo Pereira Gomes Pacifichem, The International Chemical Congress of Pacific Basin Societies, Dec 2015, Honolulu, Hawaii, United States Communication dans un congrès hal-01265055v1
Revealing the Hydration of Thorium(IV) With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics Simulations Florent Réal,Valérie Vallet,Michel Masella,Suntharalingam Skanthakumar,Yung-Jin Yuet al. 249th ACS National Meeting, Mar 2015, Denver, United States Communication dans un congrès hal-01218785v1
The role of spin-orbit coupling on the chemical bonding in At&lt;sub&gt;2&lt;/sub&gt; and AtO&lt;sup&gt;+&lt;/sup&gt;: analysis via effective bond orders Rémi Maurice,Florent Réal,Andre Severo Pereira Gomes,Valérie Vallet,Gilles F Montavonet al. WATOC 2014, Oct 2014, Santiago de Chile, Chile Communication dans un congrès hal-01218767v1
Investigation of Astatine chemistry in solution Julie Champion,Fadel Bassal,Andrea Sabatié-Gogova,Tahra Ayed,Eric Renaultet al. 2nd edition of the Nuclear Technologies for Health Symposium, Feb 2014, Nantes, France Communication dans un congrès in2p3-01159745v1
Revealing the Hydration of the Cm&lt;sup&gt;3+&lt;/sup&gt; Ion With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics Simulations Florent Réal,Michel Masella,Valérie Vallet,Yung-Jin Yu,Suntharalingam Skanthakumaret al. APS workshop: Combining Experiments and Theory in f-Element Research, Lynne Soderholm, May 2013, Argonne, United States Communication dans un congrès hal-01077526v1
How to build accurate macroscopic modesls of actinide ions in aqueous solutions? Valérie Vallet,Florent Réal,Michael Trumm,Bernd Schimmelpfennig,Michel Masella Actinides 2013, Jul 2013, Karlsruhe, Germany Communication dans un congrès hal-01653966v1
Accurate many-body force-fields for radionuclides macroscopic modeling Florent Réal,Bernd Schimmelpfennig,Michel Masella,Valérie Vallet,Michael Trumm Séminaire Modélisation multi-échelle - Applications aux procédés physico-chimiques, Feb 2013, Paris, France Communication dans un congrès hal-01077529v1
Investigation of Astatine chemistry in solution Julie Champion,A. Sabatié-Gogova,Bassal Fadel,T. Ayed,Eric Renaultet al. 2nd International Workshop on Innovative Personalized Radioimmunotherapy, Jul 2013, Nantes, France Communication dans un congrès in2p3-01159740v1
How to build accurate macroscopic modesls of actinide ions in aqueous solutions? Valérie Vallet,Bernd Schimmelpfennig,Michel Masella,Florent Réal,Michael Trumm Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo, Oct 2013, Paris, France Communication dans un congrès hal-01077528v1
Molecules in condensed phase, the ab initio way: using embedding methods to calculate local properties of large-scale systems André Severo Pereira Gomes,Valérie Vallet,Christoph R Jacob,Florent Réal,Lucas Visscher Réunion du GDR2758 ``Agrégation, fragmentation et thermodynamique de systèmes moléculaires complexes isolés'', Nov 2009, Toulouse, France Communication dans un congrès hal-02961018v1
Spectroscopy and photochemistry of uranyl(VI). Florent Réal,Valérie Vallet,Ulf Wahlgren,Ingmar Grenthe International Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. pp.979-983 Communication dans un congrès hal-00158907v1