Florent Réal

111

Documents

Publications

	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⟩ Journal articles hal-04329412v1
	Excited states of polonium(IV): electron correlation and spin–orbit coupling in the Po⁴⁺ free ion and in the bare and solvated [PoCl₅]⁻ and [PoCl₆]^2- complexes Nadiya Zhutova , Florent Réal , Eric Renault , Valérie Vallet , Rémi Maurice Physical Chemistry Chemical Physics, 2023, 25, pp.24603-24612. ⟨10.1039/D3CP03317A⟩ Journal articles hal-04221261v1
	Geometries, interaction energies and bonding in [Po(H₂O)_n]⁴⁺ and [PoCl_n]^4-n complexes Nadiya Zhutova , Florent Réal , Valérie Vallet , Rémi Maurice Physical Chemistry Chemical Physics, 2022, 24, pp.26180-26189. ⟨10.1039/d2cp04001h⟩ Journal articles 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⟩ Journal articles hal-03726342v1
	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⟩ Journal articles hal-03481112v1
	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⟩ Journal articles hal-03360947v1
	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 Peeples Chemical Science, 2022, 13, pp.13748-13763. ⟨10.1039/D2SC04302E⟩ Journal articles hal-03847721v1
	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 Guillaumont Inorganic Chemistry, 2022, 61 (2), pp.890-901. ⟨10.1021/acs.inorgchem.1c02618⟩ Journal articles 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 Starke Inorganic Chemistry, 2021, 60 (14), pp.10656-10673. ⟨10.1021/acs.inorgchem.1c01319⟩ Journal articles hal-03276079v1
	La radiochimie théorique comme composante essentielle de la radiochimie moléculaire Rémi Maurice , Eléonor Acher , Nicolas Galland , André Severo Pereira Gomes , Dominique Guillaumont L'Actualité Chimique, 2021, 460-461, pp.42-47 Journal articles hal-03172988v1
	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⟩ Journal articles hal-03116082v1
	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⟩ Journal articles hal-03262995v1
	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 Hanna Oher , Thomas Vercouter , Florent Réal , Valérie Vallet Inorganic Chemistry, 2020, 59 (9), pp.5896-5906. ⟨10.1021/acs.inorgchem.9b03614⟩ Journal articles hal-02407977v1
	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. Marwitz Dalton Transactions, 2020, 49, pp.11756--11771. ⟨10.1039/d0dt02360d⟩ Journal articles hal-02914179v1
	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⟩ Journal articles 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⟩ Journal articles hal-02189107v1
	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 Hanna Oher , Thomas Vercouter , Florent Réal , Chengming Shang , Pascal E Reiller Inorganic Chemistry, 2020, 59, pp.15036-15049. ⟨10.1021/acs.inorgchem.0c01986⟩ Journal articles hal-02955418v1
	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⟩ Journal articles hal-02613756v1
	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⟩ Journal articles hal-02355191v1
	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⟩ Journal articles 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⟩ Journal articles hal-01987259v1
	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⟩ Journal articles hal-01913278v1
	Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce³⁺ 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⟩ Journal articles hal-01856652v1
	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⟩ Journal articles hal-01579459v1
	Aqueous chemistry of Ce(IV): estimations using actinide analogues Rémi M Marsac , Florent Réal , Nidhul Lal Banik , Mathieu Pédrot , Olivier Pourret Dalton Transactions, 2017, 46 (39), pp.13553-13561. ⟨10.1039/C7DT02251D⟩ Journal articles insu-01588240v1
	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 Virot The Journal of Chemical Physics, 2017, 146 (24), pp.244312. ⟨10.1063/1.4986953⟩ Journal articles hal-01494184v1
	On the Multi-Reference Nature of Plutonium Oxides: PuO₂²⁺, PuO₂, PuO₃ and PuO₂(OH)₂ Katharina Boguslawski , Florent Réal , Paweł Tecmer , Corinne Dupperouzel , André Severo Pereira Gomes Physical Chemistry Chemical Physics, 2017, 19, pp.4317-4329. ⟨10.1039/C6CP05429C⟩ Journal articles hal-01435717v1
	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 L Banik , Valérie Vallet , Florent Réal , Réda Mohamed Belmecheri , Bernd Schimmelpfennig Dalton Transactions, 2016, 45, pp.453. ⟨10.1039/c5dt03560k⟩ Journal articles hal-01213903v1
	Unraveling the hydration-induced ground-state change of AtO⁺ 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⟩ Journal articles in2p3-01447927v1
	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 Réal Physical Chemistry Chemical Physics, 2015, 17 (11), pp.7477-7488. ⟨10.1039/c4cp05684a⟩ Journal articles hal-01135284v1
	Electronic structure investigation of the evanescent AtO⁺ ion Andre Severo Pereira Gomes , Florent Réal , Renzo Cimiraglia , Valérie Vallet , Celestino Angeli Physical Chemistry Chemical Physics, 2014, 16, pp.9238. ⟨10.1039/C3CP55294B⟩ Journal articles 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⟩ Journal articles hal-00880354v1
	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⟩ Journal articles hal-01231233v1
	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⟩ Journal articles hal-00786654v1
	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^-. Michael Trumm , Yansel Omar Guerrero Martínez , Florent Réal , Michel Masella , Valérie Vallet The Journal of Chemical Physics, 2012, 136, pp.044509. ⟨10.1063/1.3678294⟩ Journal articles 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 Masella Journal of Physical Chemistry B, 2010, 114, pp.15913. ⟨10.1021/jp108061s⟩ Journal articles 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⟩ Journal articles hal-01373289v1
	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 Huet Physical Chemistry Chemical Physics, 2009, 11, pp.1719. ⟨10.1039/B817361C⟩ Journal articles hal-00877921v1
	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⁺ Florent Réal , Belén Ordejón , Valérie Vallet , Jean-Pierre Flament , Joël Schamps The Journal of Chemical Physics, 2009, 131, pp.194501. ⟨10.1063/1.3259048⟩ Journal articles hal-00433223v1
	Benchmarking Electronic Structure Calculations on the Bare UO₂²⁺ 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⟩ Journal articles hal-00410184v1
	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 Vallet Journal of Physical Chemistry A, 2009, 113, pp.1420. ⟨10.1021/jp809108h⟩ Journal articles hal-00410180v1
	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⟩ Journal articles 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 Journal articles 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⟩ Journal articles hal-04218368v1

	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 Conference papers hal-04622626v1
	Effect of ligands on Pa⁵⁺ and PaO³⁺ relative stabilities: A computational study Tamara Shaaban , Valérie Vallet , Florent Réal , Rémi Maurice 53rd Journées des Actinides international conference, Apr 2024, Lille, France Conference papers hal-04417599v1
	Chemistry and speciation of protactinium +IV – a theoretical study Hanna Oher , Melody Maloubier , C. Le Naour , Florent Réal , Valérie Vallet 53rd Journées des Actinides international conference, Apr 2024, Lille, France Conference papers hal-04417209v1
	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 Conference papers hal-04085802v1
	Effect of inorganic ligands on Pa⁵⁺ and PaO³⁺ relative stabilities: A computational study Tamara Shaaban , Valérie Vallet , Florent Réal 11th international conference on f elements, Aug 2023, Strasbourg, France Conference papers hal-04027450v1
	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 Conference papers hal-03817321v1
	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 Conference papers hal-03715129v1
	ONIOM QM/MM investigation of the iodide oxidation by ozone on particle Antoine Roose , Henning Finkenzeller , Florent Réal , Valérie Vallet , Céline Toubin A Molecular Level Understanding of Atmospheric Aerosols (MUOAA 2022), May 2022, Los Angeles, United States Conference papers hal-03514512v1
	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 Conference papers hal-03466080v1
	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 Vallet Plutonium Futures: The Science 2022, Sep 2022, Avignon, France Conference papers hal-03630535v1
	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 Saab Plutonium Futures: The Science 2022, Sep 2022, Avignon, France Conference papers hal-03630522v1
	Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method Valérie Vallet , Hanna Oher , Florent Réal , Thomas Vercouter , André Severo Pereira Gomes ATAS-AnXAS Workshop, Oct 2022, Grenoble, France Conference papers hal-03701489v1
	IO radical yields from iodide oxidation by ozone on aqueous aerosol proxy surfaces Markus Ammann , Roose Antoine , Henning Finkenzeller , Florent Réal , Valérie Vallet A Molecular Level Understanding of Atmospheric Aerosols (MUOAA 2022), May 2022, Los Angeles, United States Conference papers hal-03527388v1
	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 Gomes Actinide revisited 2022, Sep 2022, Dresden, Germany Conference papers hal-03630584v1
	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 Conference papers 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 Gomes 29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, United States Conference papers hal-03630579v1
	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 Gomes Journées plénières 2022 du GDR EMIE, Jun 2022, Dunkerque, France Conference papers hal-03695090v1
	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 Conference papers hal-03132192v1
	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 Conference papers hal-03145196v1
	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 Conference papers hal-03472335v1
	Molecular level modeling of aerosol particles: inputs and limitations Céline Toubin , Antoine Roose , Césaire Fotsing-Kwetche , Denis Duflot , Richard Asamoah Opoku European Virtual Workshop on Molecular Simulations of Atmospheric Systems, Virtual workshop, Jun 2020, Lausanne, Switzerland Conference papers hal-02964828v1
	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 Conference papers hal-03019154v1
	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 Toubin Journée scientifique IRePSE, Nov 2020, Lille, France Conference papers hal-03003208v1
	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 Conference papers hal-02460075v1
	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 Conference papers hal-02434413v1
	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 Conference papers 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 Saab International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States Conference papers hal-02459463v1
	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 Conference papers hal-02463773v1
	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 Conference papers hal-02020843v1
	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 Conference papers hal-02142438v1
	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 Conference papers hal-02305367v1
	Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians Yassine Bouchafra , Loïc Halbert , Florent Réal , Valérie Vallet , François Virot ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway Conference papers hal-02157296v1
	Vision lilloise de la modélisation moléculaire de systèmes complexes environnés Florent Réal , Denis Duflot , André Severo Pereira Gomes , Daniel Peláez , Céline Toubin Rencontres Prospectives 2019 : "Modélisations multi-échelle", Jun 2019, Nantes, France Conference papers 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 Conference papers hal-03145191v1
	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 Conference papers hal-01980637v1
	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 Conference papers hal-02084017v1
	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 Conference papers hal-03315753v1
	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 Conference papers hal-01790489v1
	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 Conference papers halshs-01742367v1
	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 Conference papers hal-01790490v1
	« 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 Conference papers hal-01805026v1
	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 Conference papers 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 Gomes Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France Conference papers hal-01802451v1
	Evaluation of thermal scattering law for light water based on new time-of-flight measurements at the Institute Laue-Langevin (ILL) Jaiswal Vaibhav , 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 Conference papers hal-02377307v1
	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 Conference papers hal-02961175v1
	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 Conference papers hal-01536233v1
	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 Conference papers hal-01546526v1
	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 Conference papers hal-01486658v1
	Quantum chemical prediction of standard formation enthalpies of uranyl nitrates and its degradation products Mohamad Saab , Florent Réal , Martin Šulka , François Virot , Laurent Cantrel The 47èmes Journées des Actinides, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wrocław, Poland, Mar 2017, Karpacz, Poland Conference papers hal-01486181v1
	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 Conference papers hal-01525288v1
	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 Conference papers hal-01536232v1
	Hydration-induced ground-state change of AtO⁺: A relativistic and multiconfigurational wave function theory study D.-C. Sergentu , F. Réal , N. Galland , Rémi Maurice TACC 2016, Aug 2016, Seattle, United States Conference papers in2p3-01361872v1
	Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxides Sophie Kervazo , Florent Réal , François Virot , Andre Severo Pereira Gomes , Małgorzata Olejniczak Quatrième réunion annuelle du GDR ThéMS, Laboratoire PhLAM, UMR 8523 CNRS, Université de Lille, Dec 2016, Lille, France Conference papers hal-01472513v1
	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 Schimmelpfennig 46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France Conference papers hal-01265058v1
	Measurement of double differential cross-section of light water at high temperature and pressure to generate S(α,β) Vaibhav Jaiswal , Leal Luiz , Haeck Wim , Farhi Emmanuel , Calzavara Yoann ND2016 International Conference on Nuclear Data for Science and Technology, OECD Nuclear Energy Agency, Sep 2016, Bruges, Belgium. pp.13006, ⟨10.1051/epjconf/201714613006⟩ Conference papers hal-01461324v1
	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 Conference papers hal-01265064v1
	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 Conference papers 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 Yu 249th ACS National Meeting, Mar 2015, Denver, United States Conference papers hal-01218785v1
	The role of spin-orbit coupling on the chemical bonding in At₂ and AtO⁺: analysis via effective bond orders Rémi Maurice , Florent Réal , Andre Severo Pereira Gomes , Valérie Vallet , Gilles F Montavon WATOC 2014, Oct 2014, Santiago de Chile, Chile Conference papers hal-01218767v1
	Investigation of Astatine chemistry in solution Julie Champion , Fadel Bassal , Andrea Sabatié-Gogova , Tahra Ayed , Eric Renault 2nd edition of the Nuclear Technologies for Health Symposium, Feb 2014, Nantes, France Conference papers in2p3-01159745v1
	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 Conference papers hal-01077529v1
	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 Conference papers hal-01653966v1
	Revealing the Hydration of the Cm³⁺ Ion With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics Simulations Florent Réal , Michel Masella , Valérie Vallet , Yung-Jin Yu , Suntharalingam Skanthakumar APS workshop: Combining Experiments and Theory in f-Element Research, Lynne Soderholm, May 2013, Argonne, United States Conference papers hal-01077526v1
	Investigation of Astatine chemistry in solution Julie Champion , A. Sabatié-Gogova , Bassal Fadel , T. Ayed , Eric Renault 2nd International Workshop on Innovative Personalized Radioimmunotherapy, Jul 2013, Nantes, France Conference papers 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 Conference papers 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 Conference papers 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 Conference papers hal-00158907v1

Florent Réal

Publications

Stability of the protactinium(V) mono-oxo cation probed by first-principle calculations

Excited states of polonium(IV): electron correlation and spin–orbit coupling in the Po4+ free ion and in the bare and solvated [PoCl5]− and [PoCl6]2- complexes

Geometries, interaction energies and bonding in [Po(H2O)n]4+ and [PoCln]4-n complexes

A Molecular Scale Investigation of Organic/Inorganic Ion Selectivity at the Air–Liquid Interface

Structural and thermodynamics properties of pure phase alkanes, monoamides and alkane/monoamide mixtures with an ab initio based force-field model

NaCl salts in finite aqueous environments at the fine particle marine aerosol scale

Uranium(IV) alkyl cations: synthesis, structures, comparison with thorium(IV) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity

Influence of the first coordination of uranyl on its luminescence properties: study of uranyl binitrate with N,N-dialkyl amide DEHiBA and water

Revisiting the Complexation of Cm(III) with Aqueous Phosphates: What Can We Learn from the Complex Structures Using Luminescence Spectroscopy and Ab Initio Simulations?

La radiochimie théorique comme composante essentielle de la radiochimie moléculaire

Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium(IV) by monoamide and carbamide extractants

Structure–Property Relationships in Photoluminescent Bismuth Halide Organic Hybrid Materials

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

Synthesis and Photoluminescence of Three Bismuth(III)-Organic Compounds Bearing Heterocyclic N-Donor Ligands

Carbon-Sulfur Bond Strength in Methanesulfinate and Benzenesulfinate Ligands Directs Decomposition of Np(V) and Pu(V) Coordination Complexes

Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation automated engine

Influence of Alkaline Earth Metal Ions on Structures and Luminescent Properties of NamMnUO2(CO3)3 (4-m-2n)- (M = Mg, Ca; m , n = 0–2): Time-Resolved Fluorescence Spectroscopy and Ab Initio Studies

Conformational Landscape of Oxygen-Containing Naphthalene Derivatives

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

Accurate Predictions of Volatile Plutonium Thermodynamic Properties

Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and cabroxylates in aqueous environment

Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory

Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce3+ Ions by Experiment and Theory

Organic ion association in aqueous phase and ab initio -based force fields: The case of carboxylate/ammonium salts

Aqueous chemistry of Ce(IV): estimations using actinide analogues

Facing the challenge of predicting the standard formation enthalpies of n -butyl-phosphate species with ab initio methods

On the Multi-Reference Nature of Plutonium Oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2

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

Unraveling the hydration-induced ground-state change of AtO+ by relativistic and multiconfigurational wave-function-based methods

Standard free energy of the equilibrium between the trans-monomer and the cyclic-dimer of acetic acid in the gas phase from infrared spectroscopy

Electronic structure investigation of the evanescent AtO+ ion

Revisiting a many-body model for water based on a single polarizable site: From gas phase clusters to liquid and air/liquid water systems

Rationalization of the Solvation Effects on the AtO+ Ground-State Change

Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions

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-.

Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent

On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating $f^0$ actinide species.

Influence of the geometry of a hydrogen bond on conformational stability: a theoretical and experimental study of ethyl carbamate

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+

Benchmarking Electronic Structure Calculations on the Bare UO22+ ion: How Different are Single and Multireference Electron Correlation Methods?

Ab initio theoretical study of the electronic structure of UO2+ and [UO2(CO3)3]5-

Ab Initio Study of the Mechanism for Photoinduced Yl-Oxygen Exchange in Uranyl(VI) in Acidic Aqueous Solution

Theoretical investigation of the energies and geometries of photo-excited uranyl(VI) ion: a comparison between wave-function theory and density functional theory

Ab initio simulation of photoluminescence: Bi3+ in Y2O3 (S6 site)

Ground and excited state properties of heavy element systems from relativistic (embedded) coupled cluster calculations

Effect of ligands on Pa5+ and PaO3+ relative stabilities: A computational study

Chemistry and speciation of protactinium +IV – a theoretical study

Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method

Effect of inorganic ligands on Pa5+ and PaO3+ relative stabilities: A computational study

Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species

Apports de la modélisation théorique à la radiochimie moléculaire

ONIOM QM/MM investigation of the iodide oxidation by ozone on particle

Incorporating many-body and environment effects on luminescence and core spectroscopies

Complexation of Cm(III) with aqueous phosphates at elevated temperatures: a luminescence, thermodynamic, and ab initio study

Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species

Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method

IO radical yields from iodide oxidation by ozone on aqueous aerosol proxy surfaces

Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method

Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species

Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method

Exploring excited state potential energy profile and luminescence properties of f-element complexes by TRLFS and ab initio method

Electronic structure of actinide systems from relativistic correlated and quantum embedding approaches

Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium(IV) by monoamide and carbamide extractants

Nuclear recycling process: the new extracting molecules bring new challenges for molecular modelling

Molecular level modeling of aerosol particles: inputs and limitations

MD Investigation of the organic/inorganic ions selectivity at the air-liquid interface

2020 et les premiers pas du « Cluster de recherche » OVERSEE (mOdélisation innoVante dEs aéRoSols dE radionucléidEs »

Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio methods

Relativistic equation of motion coupled cluster theory

A combined ab initio and time-resolved laser-induced fluorescence study of uranium-ligand interactions

Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species

Testing thermal scattering law for light water at 600 k using vesta 2.2.0 depletion calculations

Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée

Modélisation réaliste de la spectroscopie électronique du Pa(IV) en solution aqueuse

Caractérisation des Radioéléments par Modélisation Moléculaire

Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians

Vision lilloise de la modélisation moléculaire de systèmes complexes environnés

Theoretical study of Plutonium complexes with monoamides

Excited states of polonium(IV): electron correlation and spin–orbit coupling in the Po⁴⁺ free ion and in the bare and solvated [PoCl₅]⁻ and [PoCl₆]^2- complexes

Geometries, interaction energies and bonding in [Po(H₂O)_n]⁴⁺ and [PoCl_n]^4-n complexes

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

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

Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce³⁺ Ions by Experiment and Theory

On the Multi-Reference Nature of Plutonium Oxides: PuO₂²⁺, PuO₂, PuO₃ and PuO₂(OH)₂

Unraveling the hydration-induced ground-state change of AtO⁺ by relativistic and multiconfigurational wave-function-based methods

Electronic structure investigation of the evanescent AtO⁺ ion

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^-.

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⁺

Benchmarking Electronic Structure Calculations on the Bare UO₂²⁺ ion: How Different are Single and Multireference Electron Correlation Methods?

Effect of ligands on Pa⁵⁺ and PaO³⁺ relative stabilities: A computational study

Effect of inorganic ligands on Pa⁵⁺ and PaO³⁺ relative stabilities: A computational study

Hydration-induced ground-state change of AtO⁺: A relativistic and multiconfigurational wave function theory study

The role of spin-orbit coupling on the chemical bonding in At₂ and AtO⁺: analysis via effective bond orders

Revealing the Hydration of the Cm³⁺ Ion With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics Simulations