FR

Florent Réal

MCF-HDR à l'Université de Lille (lab. PHLAM)
129
Documents
Affiliation actuelle
  • Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM)
Contact

Présentation

Domaines de recherche

Chimie théorique et/ou physique

Compétences

Encadrement et Mentorat Modélisation des propriétés physico-chimiques des éléments lourd Direction de département Management d'équipe

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Publications

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U<sup>4+</sup> 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
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Persistent mono-oxo bonding with protactinium(V) revealed in highly acidic chloride solutions

Melody Maloubier , Tamara Shaaban , Florent Réal , C. Le Naour , Hanna Oher et al.

Angewandte Chemie International Edition, 2025, 2025, pp.e18403. ⟨10.1002/anie.202518403⟩

Article dans une revue hal-05403877v1
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Towards a Realistic Theoretical Electronic Spectra of Metal Aqua Ions in Solution: The Case of Ce(H<sub>2</sub>O)<sub>n</sub><sup>3+</sup> 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
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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
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Is the protactinium(V) mono-oxo bond weaker than what we thought?

Tamara Shaaban , Hanna Oher , Jean Aupiais , Julie Champion , André Severo Pereira Gomes et al.

Chemical Communications, 2024, 60, pp.14376-14379. ⟨10.1039/D4CC04522J⟩

Article dans une revue hal-04690060v1
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Excited states of polonium(IV ) : electron correlation and spin–orbit coupling in the Po<sup>4+</sup> free ion andin the bare and solvated [PoCl<sub>5</sub>]<sup>-</sup> and [PoCl<sub>6</sub>]<sup>2-</sup> 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
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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 et al.

Chemical Science, 2022, 13, pp.13748-13763. ⟨10.1039/D2SC04302E⟩

Article dans une revue hal-03847721v1
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Geometries, interaction energies and bonding in [Po(H<sub>2</sub>O)<sub>n</sub>]<sup>4+</sup> and [PoCl<sub>n</sub>]<sup>4-n</sup> 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
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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
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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
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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 et al.

Inorganic Chemistry, 2022, 61 (2), pp.890-901. ⟨10.1021/acs.inorgchem.1c02618⟩

Article dans une revue hal-03325299v1
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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 et al.

Inorganic Chemistry, 2021, 60 (14), pp.10656-10673. ⟨10.1021/acs.inorgchem.1c01319⟩

Article dans une revue hal-03276079v1
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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
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La radiochimie théorique comme composante essentielle de la radiochimie moléculaire

Rémi Maurice , Eléonor Acher , Nicolas Galland , André Severo Pereira Gomes , Dominique Guillaumont et al.

L'Actualité Chimique, 2021, 460-461, pp.42-47

Article dans une revue hal-03172988v1
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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
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Influence of Alkaline Earth Metal Ions on Structures and Luminescent Properties of Na<sub>m</sub>M<sub>n</sub>UO<sub>2</sub>(CO<sub>3</sub>)<sub>3</sub> <sup>(4-m-2n)-</sup> (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 et al.

Inorganic Chemistry, 2020, 59, pp.15036-15049. ⟨10.1021/acs.inorgchem.0c01986⟩

Article dans une revue hal-02955418v1
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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
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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
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Investigation of the luminescence of [UO<sub>2</sub>X<sub>4</sub>]<sup>2-</sup> (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
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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
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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 et al.

Dalton Transactions, 2020, 49, pp.11756--11771. ⟨10.1039/d0dt02360d⟩

Article dans une revue hal-02914179v1
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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
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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
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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
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Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce<sup>3+</sup> 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
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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

On the Multi-Reference Nature of Plutonium Oxides: PuO<sub>2</sub><sup>2+</sup>, PuO<sub>2</sub>, PuO<sub>3</sub> and PuO<sub>2</sub>(OH)<sub>2</sub>

Katharina Boguslawski , Florent Réal , Paweł Tecmer , Corinne Dupperouzel , André Severo Pereira Gomes et al.

Physical Chemistry Chemical Physics, 2017, 19, pp.4317-4329. ⟨10.1039/C6CP05429C⟩

Article dans une revue hal-01435717v1
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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 et 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
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Aqueous chemistry of Ce(IV): estimations using actinide analogues

Rémi M Marsac , Florent Réal , Nidhul Lal Banik , Mathieu Pédrot , Olivier Pourret et al.

Dalton Transactions, 2017, 46 (39), pp.13553-13561. ⟨10.1039/C7DT02251D⟩

Article dans une revue insu-01588240v1
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First structural characterization of Pa(IV) in aqueous solution and quantum chemical investigations of the tetravalent actinides up to Bk(IV): the evidence of a curium break

Nidhu Lal Banik , Valérie Vallet , Florent Réal , Réda Mohamed Belmecheri , Bernd Schimmelpfennig et al.

Dalton Transactions, 2016, 45 (2), pp.453. ⟨10.1039/c5dt03560k⟩

Article dans une revue hal-01213903v1
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Unraveling the hydration-induced ground-state change of AtO<sup>+</sup> 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

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 et 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<sup>+</sup> ion

Andre Severo Pereira Gomes , Florent Réal , Renzo Cimiraglia , Valérie Vallet , Celestino Angeli et 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<sup>-</sup>, Cl<sup>-</sup>, and Br<sup>-</sup>.

Michael Trumm , Yansel Omar Guerrero Martínez , Florent Réal , Michel Masella , Valérie Vallet et 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 Masella et al.

Journal of Physical Chemistry B, 2010, 114, pp.15913. ⟨10.1021/jp108061s⟩

Article dans une revue hal-00567307v1

Benchmarking Electronic Structure Calculations on the Bare UO<sub>2</sub><sup>2+</sup> 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

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 et al.

Journal of Physical Chemistry A, 2009, 113, pp.1420. ⟨10.1021/jp809108h⟩

Article dans une revue hal-00410180v1

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

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<sub>2</sub>O<sub>3</sub>:Bi<sup>3+</sup>

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 Huet et 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

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 Gomes et 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

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 Réal et al.

NF3C: Nuclear Fuel Cycle: a chemistry conference (Third Edition), Feb 2026, 100% virtual edition, France

Communication dans un congrès hal-05490027v1

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 Gomes et 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

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 Solari et al.

Journées de l’association CenTRA, Jun 2025, Lille, France

Communication dans un congrès hal-05090795v1

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 Solari et al.

54èmes Journées des Actinides, Mar 2025, Annecy, France

Communication dans un congrès hal-05000861v1

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 Solari et al.

RCP2025 : Rencontres de Chimie Physique 2025, Sep 2025, Aussois, France

Communication dans un congrès hal-05090797v1

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 Réal et 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

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 Misael et 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<sup>4+</sup> 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 Vallet et al.

54èmes Journées des Actinides, Mar 2025, Annecy, France

Communication dans un congrès hal-05000871v1

Effect of ligands on Pa<sup>5+</sup> and PaO<sup>3+</sup> 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

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

Chemistry and speciation of protactinium +IV – a theoretical study

Hanna Oher , Melody Maloubier , C. Le Naour , Florent Réal , Valérie Vallet et 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<sup>5+</sup> and PaO<sup>3+</sup> 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<sup>5+</sup> and PaO<sup>3+</sup> 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

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 et al.

29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, United States

Communication dans un congrès hal-03630579v1

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

Markus Ammann , Roose Antoine , Henning Finkenzeller , Florent Réal , Valérie Vallet et al.

A Molecular Level Understanding of Atmospheric Aerosols (MUOAA 2022), May 2022, Los Angeles, United States

Communication dans un congrès hal-03527388v1

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 Toubin et al.

A Molecular Level Understanding of Atmospheric Aerosols (MUOAA 2022), May 2022, Los Angeles, United States

Communication dans un congrès 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

Communication dans un congrès hal-03466080v1

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 et 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 Vallet et al.

Plutonium Futures: The Science 2022, Sep 2022, Avignon, France

Communication dans un congrès hal-03630535v1

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 et 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 Gomes et 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 Gomes et 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

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

Molecular level modeling of aerosol particles: inputs and limitations

Céline Toubin , Antoine Roose , Césaire Fotsing-Kwetche , Denis Duflot , Richard Asamoah Opoku et al.

European Virtual Workshop on Molecular Simulations of Atmospheric Systems, Virtual workshop, Jun 2020, Lausanne, Switzerland

Communication dans un congrès 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

Communication dans un congrès 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 et 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 Saab et 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 Virot et al.

ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway

Communication dans un congrès hal-02157296v1

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

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

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 Toubin et 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

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 Gomes et al.

Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France

Communication dans un congrès hal-01802451v1

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

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

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
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Evaluation of thermal scattering law for light water based on new time-of-flight measurements at the Institute Laue-Langevin (ILL)

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

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

Quantum chemical prediction of standard formation enthalpies of uranyl nitrates and its degradation products

Mohamad Saab , Florent Réal , Martin Šulka , François Virot , Laurent Cantrel et 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

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

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
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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 Calzavara et 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

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

Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxides

Sophie Kervazo , Florent Réal , François Virot , Andre Severo Pereira Gomes , Małgorzata Olejniczak et 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<sup>+</sup>: 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

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 et 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 Yu et 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<sub>2</sub> and AtO<sup>+</sup>: analysis via effective bond orders

Rémi Maurice , Florent Réal , Andre Severo Pereira Gomes , Valérie Vallet , Gilles F Montavon et 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 Renault et al.

2nd edition of the Nuclear Technologies for Health Symposium, Feb 2014, Nantes, France

Communication dans un congrès in2p3-01159745v1

Investigation of Astatine chemistry in solution

Julie Champion , A. Sabatié-Gogova , Bassal Fadel , T. Ayed , Eric Renault et al.

2nd International Workshop on Innovative Personalized Radioimmunotherapy, Jul 2013, Nantes, France

Communication dans un congrès in2p3-01159740v1

Revealing the Hydration of the Cm<sup>3+</sup> Ion With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics Simulations

Florent Réal , Michel Masella , Valérie Vallet , Yung-Jin Yu , Suntharalingam Skanthakumar et al.

APS workshop: Combining Experiments and Theory in f-Element Research, Lynne Soderholm, May 2013, Argonne, United States

Communication dans un congrès hal-01077526v1

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

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

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