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Florent Réal

110
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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

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⟩
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
Chemical Science, 2022, 13, pp.13748-13763. ⟨10.1039/D2SC04302E⟩
Article dans une revue hal-03847721v1
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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

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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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

Geometries, interaction energies and bonding in [Po(H2O)n]4+ and [PoCln]4-n 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
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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
Inorganic Chemistry, 2022, 61 (2), pp.890-901. ⟨10.1021/acs.inorgchem.1c02618⟩
Article dans une revue hal-03325299v1
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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

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⟩
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
L'Actualité Chimique, 2021, 460-461, pp.42-47
Article dans une revue hal-03172988v1
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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

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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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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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

Hanna Oher , Thomas Vercouter , Florent Réal , Chengming Shang , Pascal E Reiller
Inorganic Chemistry, 2020, 59, pp.15036-15049. ⟨10.1021/acs.inorgchem.0c01986⟩
Article dans une revue hal-02955418v1
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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
Dalton Transactions, 2020, 49, pp.11756--11771. ⟨10.1039/d0dt02360d⟩
Article dans une revue hal-02914179v1
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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⟩
Article dans une revue hal-02407977v1

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
Journal of Chemical Physics, 2019, 151 (17), pp.174504. ⟨10.1063/1.5109777⟩
Article dans une revue 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⟩
Article dans une revue hal-02151801v1

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⟩
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
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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
Journal of Chemical Physics, 2017, 146 (24), pp.244312. ⟨10.1063/1.4986953⟩
Article dans une revue 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⟩
Article dans une revue hal-01435717v1

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
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
Dalton Transactions, 2017, 46 (39), pp.13553-13561. ⟨10.1039/C7DT02251D⟩
Article dans une revue insu-01588240v1

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⟩
Article dans une revue hal-01213903v1
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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⟩
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
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+ ion

Andre Severo Pereira Gomes , Florent Réal , Renzo Cimiraglia , Valérie Vallet , Celestino Angeli
Physical Chemistry Chemical Physics, 2014, 16, pp.9238. ⟨10.1039/C3CP55294B⟩
Article dans une revue hal-01077517v1

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

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 hal-00786654v1

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
Journal of Chemical Physics, 2013, 139, pp.114502. ⟨10.1063/1.4821166⟩
Article dans une revue hal-00880354v1

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
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
Journal of Physical Chemistry B, 2010, 114, pp.15913. ⟨10.1021/jp108061s⟩
Article dans une revue hal-00567307v1

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⟩
Article dans une revue hal-00410180v1

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⟩
Article dans une revue hal-00410184v1

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
Journal of Chemical Physics, 2009, 131, pp.054107. ⟨10.1063/1.3187032⟩
Article dans une revue 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⟩
Article dans une revue 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
Journal of Chemical Physics, 2009, 131, pp.194501. ⟨10.1063/1.3259048⟩
Article dans une revue hal-00433223v1

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 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
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 hal-04218368v1

Chemistry and speciation of protactinium – a theoretical study

Hanna Oher , Melody Maloubier , C. Le Naour , Florent Réal , Valérie Vallet
53rd Journées des Actinides international conference, Apr 2024, Lille, France
Communication dans un congrès hal-04417209v1

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
Communication dans un congrès hal-04417599v1

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 Pa5+ and PaO3+ 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 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
Communication dans un congrès hal-03695090v1

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
Communication dans un congrès 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
29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, United States
Communication dans un congrès hal-03630579v1

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
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
Plutonium Futures: The Science 2022, Sep 2022, Avignon, France
Communication dans un congrès hal-03630535v1

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

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

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
Communication dans un congrès hal-03514512v1

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
Communication dans un congrès hal-03701489v1

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
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

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
Communication dans un congrès hal-02459463v1

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

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

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 Opoku
European Virtual Workshop on Molecular Simulations of Atmospheric Systems, Virtual workshop, Jun 2020, Lausanne, Switzerland
Communication dans un congrès hal-02964828v1

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
Communication dans un congrès 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
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
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

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
Communication dans un congrès hal-02486854v1

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

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

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

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

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
Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France
Communication dans un congrès hal-01802451v1

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

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 Fourth 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

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

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

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
Communication dans un congrès hal-01486181v1

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

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

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

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 Schimmelpfennig
46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France
Communication dans un congrès hal-01265058v1

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
Communication dans un congrès hal-01472513v1

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
Communication dans un congrès in2p3-01361872v1
Image document

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⟩
Communication dans un congrès hal-01461324v1

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
Communication dans un congrès hal-01218785v1

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

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
Communication dans un congrès in2p3-01159745v1

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
Communication dans un congrès hal-01218767v1

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

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
Communication dans un congrès 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
Communication dans un congrès in2p3-01159740v1

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

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