Valérie Vallet

Directrice de Recherche CNRS DR1
20 %
Libre accès
280
Documents
Affiliation actuelle
  • Physico-Chimie Moléculaire Théorique (PCMT)
Contact

Domaines de recherche

Chimie théorique et/ou physique Chimie-Physique [physics.chem-ph]

Compétences

Quantum Chemistry Actinide physico-chemistry

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Publications

Environmental Effects via Frozen Density Embedding in Real-Time Time-Dependent Dirac–Kohn–Sham Theory: Solvation of Lead Halides

Matteo de Santis , Edoardo Mosconi , Leonardo Pacifici , Valérie Vallet , André Severo Pereira Gomes et al.

Journal of Chemical Theory and Computation, In press, ⟨10.1021/acs.jctc.5c01980⟩

Article dans une revue hal-05528131v1
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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, 2026, 65 (11), pp.e18403. ⟨10.1002/anie.202518403⟩

Article dans une revue hal-05403877v1

Core-Excited States of Linear and Bent Uranyl Complexes: Insights from High-Energy Resolution X-ray Spectroscopy and Relativistic Quantum Chemistry

Wilken Aldair Misael , Lucia Amidani , Juliane März , Elena F. Bazarkina , Kristina O. Kvashnina et al.

Inorganic Chemistry, 2025, 64 (45), pp.22487-22502. ⟨10.1021/acs.inorgchem.5c04245⟩

Article dans une revue hal-05027528v1
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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

Reactions of Np(VI) and Pu(VI) with Phenanthroline Result in Bending the [Np<sup>(VI)</sup>O<sub>2</sub>]<sup>2+</sup> Unit and a Reduced Pu(V) Species

Emily R. Mikeska , David D. Schnaars , Richard E. Wilson , André Severo Pereira Gomes , Valérie Vallet

Journal of the American Chemical Society, 2025, 147 (38), pp.34849-34861. ⟨10.1021/jacs.5c10795⟩

Article dans une revue hal-05130562v1
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Experimental and Theoretical Study of the Reaction of F<sub>2</sub> with Thiirane

Yuri Bedjanian , Antoine Roose , Valérie Vallet , Manolis Romanias

Molecules, 2024, 29 (15), pp.3636. ⟨10.3390/molecules29153636⟩

Article dans une revue hal-04667172v1
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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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Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages

Kevin Focke , Matteo de Santis , Mario Wolter , Jessica Martinez B , Valérie Vallet et al.

The Journal of Chemical Physics, 2024, 160 (16), pp.162503. ⟨10.1063/5.0201701⟩

Article dans une revue hal-04431912v1
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Early Steps in the O<sub>2</sub> Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA

Marion Roy , Rahma Dahmani , Valérie Vallet , Michel Masella

Journal of Physical Chemistry A, 2023, 127 (48), pp.10104-10117. ⟨10.1021/acs.jpca.3c05383⟩

Article dans une revue hal-04306915v1
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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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Protein - ligand interactions from a quantum fragmentation perspective : the case of the SARS-CoV-2 main protease interacting with α−ketoamide inhibitors

Luigi Genovese , William Dawson , Takahito Nakajima , Viviana Cristiglio , Valérie Vallet et al.

The Journal of Chemical Physics, 2023, 158 (21), pp.214121. ⟨10.1063/5.0148064⟩

Article dans une revue hal-02933298v1
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The hydration of an oxy-polycyclic aromatic compound: the case of naphthaldehyde

Jordan Claus , Celina Bermúdez , Valérie Vallet , Laurent Margulès , Manuel Goubet

Physical Chemistry Chemical Physics, 2023, 25, pp.23667-23677. ⟨10.1039/D3CP02649C⟩

Article dans une revue hal-04186448v1
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How does bending the uranyl unit influence its spectroscopy and luminescence

Hanna Oher , André Severo Pereira Gomes , Richard E. Wilson , David D. Schnaars , Valérie Vallet

Inorganic Chemistry, 2023, 62, pp.9273−9284. ⟨10.1021/acs.inorgchem.3c00847⟩

Article dans une revue hal-04017334v1
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Coordination and thermodynamic properties of aqueous protactinium(V) by first-principle calculations

Hanna Oher , Jeremy Delafoulhouze , Eric Renault , Valérie Vallet , Rémi Maurice

Physical Chemistry Chemical Physics, 2023, 25, pp.10033-10041. ⟨10.1039/D3CP00323J⟩

Article dans une revue hal-03951670v1
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Hexanitrato complexes and hybrid double perovskites of Am<sup>3+</sup> and Cm<sup>3+</sup>

Michael Tarlton , Suntharalingam Skanthakumar , Valérie Vallet , Richard E. Wilson

Chemical Communications, 2022, 58 (85), pp.11997-12000. ⟨10.1039/D2CC05162A⟩

Article dans une revue hal-03868941v1
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Environment effects on X-ray absorption spectra with quantum embedded real-time Time-dependent density functional theory approaches

Matteo de Santis , Valérie Vallet , André Severo Pereira Gomes

Frontiers in Chemistry, 2022, ⟨10.3389/fchem.2022.823246⟩

Article dans une revue hal-03452703v1
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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
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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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Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques

Matteo de Santis , Diego Sorbelli , Valérie Vallet , André Severo Pereira Gomes , Loriano Storchi et al.

Journal of Chemical Theory and Computation, 2022, 18 (10), pp.5992-6009. ⟨10.1021/acs.jctc.2c00499⟩

Article dans une revue hal-03666897v1
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Reactivity of Ru oxides with air radiolysis products investigated by theoretical calculations

Faoulat Miradji , Souvi M. O. Sidi , Laurent Cantrel , Florent Louis , Valérie Vallet

Journal of Nuclear Materials, 2022, 558, pp.153395. ⟨10.1016/j.jnucmat.2021.153395⟩

Article dans une revue hal-03280305v1
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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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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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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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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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Investigating solvent effects on the magnetic properties of molybdate ions (MoO<sub>4</sub><sup>2-</sup>) with relativistic embedding

Loïc Halbert , Małgorzata Olejniczak , Valérie Vallet , André Severo Pereira Gomes

International Journal of Quantum Chemistry, 2020, pp.e26207. ⟨10.1002/qua.26207⟩

Article dans une revue hal-02413336v1
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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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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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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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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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Protactinium and the intersection of actinide and transition metal chemistry

Richard E. Wilson , Stéphanie de Sio , Valérie Vallet

Nature Communications, 2018, 9 (1), pp.622. ⟨10.1038/s41467-018-02972-z⟩

Article dans une revue hal-01706968v1
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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

Linking Solution Structures and Energetics: Thorium Nitrate Complexes

Suntharalingam Skanthakumar , Geng Bang Jin , Jian Lin , Valérie Vallet , Lynne Soderholm

Journal of Physical Chemistry B, 2017, 121 (36), pp.8577 - 8584. ⟨10.1021/acs.jpcb.7b06567⟩

Article dans une revue hal-01591662v1
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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

Structure and Bonding in Uranyl(VI) Peroxide and Crown Ether Complexes; Comparison of Quantum Chemical and Experimental Data

Valérie Vallet , Ingmar Grenthe

Inorganic Chemistry, 2017, 56, pp.15231-15240. ⟨10.1021/acs.inorgchem.7b02584⟩

Article dans une revue hal-01654870v1

Structural and Electronic Properties of Nb(V), Ta(V), and Pa(V) Fluoride Complexes:The Influence of Relativistic Effects on the Group V Elements

Richard E. Wilson , Stéphanie de Sio , Valérie Vallet

European Journal of Inorganic Chemistry, 2016, 35, pp.5467-5476. ⟨10.1002/ejic.201600981⟩

Article dans une revue hal-01374396v1

Thermochemistry of Ruthenium Oxyhydroxide Species and Their Impact on Volatile Speciations in Severe Nuclear Accident Conditions

Faoulat Miradji , François Virot , Sidi Ould Souvi , Laurent Cantrel , Florent Louis et al.

Journal of Physical Chemistry A, 2016, 120, pp.606-614. ⟨10.1021/acs.jpca.5b11142⟩

Article dans une revue hal-01259841v1

Structural, dynamical, and transport properties of the hydrated halides: How do At<sup>-</sup> bulk properties compare with those of the other halides, from F<sup>-</sup> to I<sup>-</sup>?

Florent Réal , Andre Severo Pereira Gomes , Yansel Omar Guerrero Martínez , Nicolas Galland , Valérie Vallet et al.

The Journal of Chemical Physics, 2016, 144, pp.124513. ⟨10.1063/1.4944613⟩

Article dans une revue hal-01294362v1
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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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Effective bond orders from two-step spin-orbit coupling approaches: The I<sub>2</sub>, At<sub>2</sub> , IO<sup>+</sup>, and AtO<sup>+</sup> case studies

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

The Journal of Chemical Physics, 2015, 142, pp.094305. ⟨10.1063/1.4913738⟩

Article dans une revue in2p3-01123856v1

Alkali-metal ion coordination in uranyl(VI) poly- peroxide complexes in solution. Part 1: the Li<sup>+</sup>, Na<sup>+</sup> and K<sup>+</sup> – peroxide–hydroxide systems

Pier Luigi Zanonato , Plinio Di Bernardo , Valérie Vallet , Zoltan Szabó , Ingmar Grenthe

Dalton Transactions, 2015, 44, pp.1549. ⟨10.1039/C4DT02104E⟩

Article dans une revue hal-01077524v1

Alkali–metal ion coordination in uranyl(VI) poly-peroxo complexes in solution, inorganic analogues to crown-ethers. Part 2. Complex formation in the tetramethyl ammonium-, Li<sup>+</sup>-, Na<sup>+</sup>- and K<sup>+</sup>-uranyl(VI)–peroxide–carbonate systems

Pier Luigi Zanonato , Zoltan Szabó , Valérie Vallet , Ingmar Grenthe , Plinio Di Bernardo

Dalton Transactions, 2015, 44, pp.16565-16572. ⟨10.1039/C5DT01710F⟩

Article dans une revue hal-01211146v1

Thermodynamic Properties of Gaseous Ruthenium Species

Faoulat Miradji , Sidi Ould Souvi , Laurent Cantrel , Florent Louis , Valérie Vallet

Journal of Physical Chemistry A, 2015, 119, pp.4961--4971. ⟨10.1021/acs.jpca.5b01645⟩

Article dans une revue hal-01154795v1

Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium–water hydrogen bonds strong?

Valérie Vallet , Michel Masella

Chemical Physics Letters, 2015, 618, pp.168-173. ⟨10.1016/j.cplett.2014.11.005⟩

Article dans une revue hal-01185327v1

Theoretical Study of Plutonium(IV) Complexes Formed within the PUREX Process: A Proposal of a Plutonium Surrogate in Fire Conditions

Martin Šulka , Valérie Vallet , Laurent Cantrel

Journal of Physical Chemistry A, 2014, 118, pp.10073-10080. ⟨10.1021/jp507684f⟩

Article dans une revue hal-01077523v1

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

Activation of Gas-Phase Uranyl: From an Oxo to a Nitrido Complex

Gong Yo , Valérie Vallet , Maria del Carmen Michelini , Daniel Rios , John K. Gibson

Journal of Physical Chemistry A, 2014, 118, pp.325. ⟨10.1021/jp4113798⟩

Article dans une revue hal-01077520v1

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case.

Andre Severo Pereira Gomes , Christoph R Jacob , Florent Réal , Lucas Visscher , Valérie Vallet

Physical Chemistry Chemical Physics, 2013, 15 (36), pp.15153-62. ⟨10.1039/c3cp52090k⟩

Article dans une revue hal-00873298v1

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

Can Quantum Chemical Methods be Used to Predict Gibbs Energies for Reactions in Solution? A Case Study Using Binary and Ternary Lanthanide(III) and Actinide(III) - Tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione] (TTA) - Tributyl/Trimethyl phosphate (TBP/TMP) Complexes.

Valérie Vallet , Ingmar Grenthe

Solvent Extraction and Ion Exchange, 2013, 31, pp.358-369. ⟨10.1080/07366299.2013.800403⟩

Article dans une revue hal-00880356v1

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

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

Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods.

Valérie Vallet , Ulf Wahlgren , Ingmar Grenthe

Journal of Physical Chemistry A, 2012, 116, pp.12373-80

Article dans une revue hal-00786656v1

Structure and Dynamics of Binary and Ternary Lanthanide(III) and Actinide(III) - Tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione] (TTA) -- Tributylphosphate (TBP) Complexes. Part 3, The Structure and Thermodynamics of 8- and 9-Coordinated Binary and Ternary Y - TTA Complexes Studied by Quantum Chemical Methods

Valérie Vallet , Zoltan Szabó , Ingmar Grenthe

Dalton, 2011, 40, pp.3154--3165. ⟨10.1039/c0dt01490g⟩

Article dans une revue hal-00755043v1

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

Structure and Dynamics of Binary and Ternary Lanthanide(III) and Actinide(III) - Tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione] (TTA) Complexes. Part 2, The Structure and Dynamics of Binary and Ternary Complexes in the Y(III)/Eu(III) -- TTA -- Tributylphosphate (TBP) System in Chloroform as Studied by NMR Spectroscopy

Zoltan Szabó , Valérie Vallet , Ingmar Grenthe

Dalton Transactions, 2010, 39, pp.10944-10952. ⟨10.1039/c0dt00314j⟩

Article dans une revue istex hal-00545414v1

The structure and bonding of Y, Eu, U, Am and Cm complexes as studied by quantum chemical methods and X-ray crystallography

Valérie Vallet , Andreas Fischer , Zoltan Szabó , Ingmar Grenthe

Dalton Transactions, 2010, 39, pp.7666-7672. ⟨10.1039/b926508b⟩

Article dans une revue istex hal-00545408v1

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

Multi-configuration Diract-Hartree-Fock Adjusted Energy-consistent Pseudopotential for Uranium: Spin-orbit Configuration Interaction and Fock-Space Coupled-Cluster Study of U4+ and U5+

Anna Weigand , Xiaoyan Cao , Valérie Vallet , Jean-Pierre Flament , Michael Dolg

Journal of Physical Chemistry A, 2009, 113, pp.11509-11516. ⟨10.1021/jp902693b⟩

Article dans une revue hal-00410183v1

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

Effects of the first hydration sphere and the bulk solvent on the spectra of the f^2 isoelectronic actinide compounds: U<sup>4+</sup>, NpO<sub>2</sub><sup>+</sup>, and PuO<sub>2</sub><sup>2+</sup>

Cécile Danilo , Valérie Vallet , Jean-Pierre Flament , Ulf Wahlgren

Physical Chemistry Chemical Physics, 2009, 12, pp.1116. ⟨10.1039/b914222c⟩

Article dans une revue istex hal-00424902v1

The Water Exchange Mechanism in the First Excited State of Hydrated Uranyl(VI)

Pernilla Wåhlin , Valérie Vallet , Ulf Wahlgren , Ingmar Grenthe

Inorganic Chemistry, 2009, 48, pp.11310. ⟨10.1021/ic9017689⟩

Article dans une revue hal-00424940v1

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

On the combined use of discrete solvent models and continuum descriptions of solvent effects in ligand exchange reactions: a case study of the uranyl(VI) aquo ion

Pernilla Wåhlin , Bernd Schimmelpfennig , Ulf Wahlgren , Ingmar Grenthe , Valérie Vallet

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2009, 127, pp.377. ⟨10.1007/s00214-009-0627-8⟩

Article dans une revue istex hal-00412533v1

Ground- and Excited-State Properties of the Mixed-Valence Complex [(NH<sub>3</sub>)<sub>5</sub>Ru<sup>III</sup>NCRu<sup>II</sup>(CN)<sub>5</sub>]<sup>-</sup>

Ivan Kondov , Valérie Vallet , Haobin Wang , Michael Thoss

Journal of Physical Chemistry A, 2008, 112, pp.5467. ⟨10.1021/jp801017m⟩

Article dans une revue istex hal-00288441v1

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, pp.11742-11751. ⟨10.1021/ja8026407⟩

Article dans une revue istex hal-00310979v1

Spin-orbit configuration interaction study of the electronic structure of the 5f<sup>2</sup> manifold of U<sup>4+</sup> and the 5f manifold of U<sup>5+</sup>

Cécile Danilo , Valérie Vallet , Jean-Pierre Flament , Ulf Wahlgren

The Journal of Chemical Physics, 2008, 128, pp.154310. ⟨10.1063/1.2888560⟩

Article dans une revue hal-00288438v1

An investigation of the accuracy of different DFT functionals on the water exchange reaction in hydrated uranyl(VI) in the ground state and the first excited state

Pernilla Wåhlin , Cécile Danilo , Valérie Vallet , Florent Réal , Jean-Pierre Flament et al.

Journal of Chemical Theory and Computation, 2008, 4, pp.569. ⟨10.1021/ct700062x⟩

Article dans une revue hal-00288439v1

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

Energetics of the all-trans - 13-cis isomerization of the retinal chromophore of bacteriorhodopsin: Electronic structure calculations for a simple model system

Clemens Woywod , Valérie Vallet , Jingriu Li , Andreas Görling

AIP Conference Proceedings, 2008, 1080, pp.157

Article dans une revue hal-00346631v1

In silico prediction of atomic static electric dipole polarizabilities of the early tetravalent actinide ions: Th<sup>4+</sup> (<i>5f<sup>0</sup></i>), Pa<sup>4+</sup> (<i>5f<sup>1</sup></i>), and U<sup>4+</sup> (<i>5f<sup>2</sup></i>)

Florent Réal , Valérie Vallet , Carine Clavaguéra , Jean-Pierre Dognon

Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2008, 78, pp.052502. ⟨10.1103/PhysRevA.78.052502⟩

Article dans une revue hal-00330029v1

Ab initio embedded cluster study of the excitation spectrum and Stokes shifts of Y<sub>2</sub>O<sub>3</sub> doped by Bi<sup>3+</sup>

Florent Réal , Valérie Vallet , Jean-Pierre Flament , Joël Schamps

The Journal of Chemical Physics, 2007, 127, pp.104705. ⟨10.1063/1.2768532⟩

Article dans une revue hal-00175621v1

On the structure and coordination of uranyl(VI) sulfate complexes in aqueous solution

Valérie Vallet , Ingmar Grenthe

Comptes Rendus. Chimie, 2007, 10, pp.905. ⟨10.1016/j.crci.2007.03.004⟩

Article dans une revue istex hal-00186608v1

Photoinduced multi-mode quantum dynamics of pyrrole at the <sup>1</sup>&pi;&sigma;<sup>*</sup>-S<sub>0</sub> conical intersections

Zhenggang Lan , Arnaud Dupays , Valérie Vallet , Susanta Mahapatra , Wolfgang Domcke

Journal of Photochemistry and Photobiology A: Chemistry, 2007, 190, pp.177. ⟨10.1016/j.jphotochem.2007.01.018⟩

Article dans une revue istex hal-00186611v1

Comment on The water-exchange mechanism of the [UO<sub>2</sub>(H<sub>2</sub>O)<sub>5</sub>]<sup>2+</sup> ion revisited: the importance of a proper treatment of electron correlation [F. P. Rotzinger, Chem. Eur. J. 2007, 13, 800.]</sub>

Valérie Vallet , Ulf Wahlgren , Ingmar Grenthe

Chemistry - A European Journal, 2007, 13, pp.10294. ⟨10.1002/chem.200601890⟩

Article dans une revue istex hal-00186606v1

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

The 5f<sup>1</sup>6d<sup>1</sup> luminescence spectrum of U<sup>4+</sup> in Cs<sub>2</sub>GeF<sub>6</sub> crystals. A quantum chemical study.

Belén Ordejón , Valérie Vallet , Jean-Pierre Flament , Luis Seijo , Zoila Barandiarán

Journal of Luminescence, 2007, 126, pp.779. ⟨10.1016/j.jlumin.2006.11.015⟩

Article dans une revue istex hal-00186604v1

Investigation of the dynamics of two coupled oscillators with mixed quantum-classical methods

Jingriu Li , Clemens Woywod , Valérie Vallet , Christoph Meier

The Journal of Chemical Physics, 2006, 124, pp.184105. ⟨10.1063/1.2196408⟩

Article dans une revue hal-00104993v1

Solution coordination chemistry of actinides: Thermodynamics, structure and reaction mechanisms

Zoltan Szabó , Valérie Vallet , Takashi Toraishi , Ingmar Grenthe

Coordination Chemistry Reviews, 2006, 250, pp.784-815. ⟨10.1016/j.ccr.2005.10.005⟩

Article dans une revue istex hal-00105000v1

Actinide Chemistry in Solution, Quantum Chemical Methods and Models

Valérie Vallet , Peter Macak , Ulf Wahlgren , Ingmar Grenthe

Theoretica Chimica Acta, 2006, 115, pp.140-160. ⟨10.1007/s00214-005-0051-7⟩

Article dans une revue istex hal-00104999v1

Importance of spin-orbit coupling for the assignment of the photodetachment spectra of AuX<sub>2</sub><sup>-</sup> (X=Cl, Br, and I)

Sabyashachi Mishra , Valérie Vallet , Wolfgang Domcke

ChemPhysChem, 2006, 7, pp.723. ⟨10.1002/cphc.200500554⟩

Article dans une revue istex hal-00104996v1

Ab initio study of a Bi<sup>3+</sup> impurity in Cs<sub>2</sub>NaYCl<sub>6</sub> and Y<sub>2</sub>O<sub>3</sub>: comparison of perturbative and variational electron correlation methods

Florent Réal , Valérie Vallet , Jean-Pierre Flament , Joël Schamps

The Journal of Chemical Physics, 2006, 125, pp.174709. ⟨10.1063/1.2361293⟩

Article dans une revue hal-00113207v1

Calculation of the vibronic structure of the photodetachment spectra of CCCl<sup>-</sup> and CCBr<sup>-</sup>

Sabyashachi Mishra , Valérie Vallet , Leonid Poluyanov , Wolfgang Domcke

The Journal of Chemical Physics, 2006, 125, pp.164327. ⟨10.1063/1.2363193⟩

Article dans une revue hal-00113209v1

Calculation of the vibronic structure of the X <sup>2</sup>Π photoelectron spectra of XCN, X=F, Cl, and Br

Sabyashachi Mishra , Valérie Vallet , Leonid Poluyanov , Wolfgang Domcke

The Journal of Chemical Physics, 2006, 124, pp.044317. ⟨10.1063/1.2161186⟩

Article dans une revue hal-00104994v1

Remarkable impact of intermode couplings on multimode vibronic dynamics: the photoelectron spectrum of CH<sub>3</sub>F

Susanta Mahapatra , Valérie Vallet , Clemens Woywod , Horst Köppel , Wolfgang Domcke

The Journal of Chemical Physics, 2005, 123, pp.231103. ⟨10.1063/1.2140739⟩

Article dans une revue hal-00104992v1

Time-dependent quantum wave-packet description of the <sup>1</sup>&pi;&sigma;* photochemistry of phenol

Zhenggang Lan , Wolfgang Domcke , Valérie Vallet , Andrzej Sobolewski , Susanta Mahapatra

The Journal of Chemical Physics, 2005, 122, pp.224315. ⟨10.1063/1.1906218⟩

Article dans une revue hal-00105001v1

Photochemistry of pyrrole: Time-dependent quantum wave-packet description of the dynamics at the <sup>1</sup>&sigma;&pi;-S<sub>0</sub> conical intersections

Valérie Vallet , Zhenggang Lan , Susanta Mahapatra , Andrzej Sobolewski , Wolfgang Domcke

The Journal of Chemical Physics, 2005, 123, pp.144307. ⟨10.1063/1.2049250⟩

Article dans une revue hal-00104991v1

Spectroscopic effects of first-order relativistic vibronic coupling in linear triatomic molecules.

Sabyashachi Mishra , Valérie Vallet , Leonid Poluyanov , Wolfgang Domcke

The Journal of Chemical Physics, 2005, 123, pp.124104. ⟨10.1063/1.2018702⟩

Article dans une revue hal-00019698v1

Can DFT Methods be used for Open-shell Actinide Molecules? Comparisons with Multi-configurational Studies including Spin-orbit Coupling of Two Iso-electronic Systems: PuO22+ and PuN2

Colin J. Marsden , Carine Clavaguéra-Sarrio , Valérie Vallet , Daniel Maynau

The Journal of Chemical Physics, 2004, 121, pp.5312

Article dans une revue hal-00003399v1

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

Destabilization pathway of the [Pu<sub>6</sub>O<sub>4</sub>(OH)<sub>4</sub>]<sup>12+</sup> cluster in acetate medium

Maëva Muñoz , Christelle Tamain , Matthieu Virot , Valérie Vallet , Dominique Guillaumont

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

Communication dans un congrès hal-05495056v1

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

Core excitations in linear and bent uranyl complexes

André Severo Pereira Gomes , Wilken Aldair Misael , Valérie Vallet

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

Communication dans un congrès hal-05107215v1

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

Behavior of potassium uranates in peroxo-carbonate solutions: dissolution and uranyl stabilisation

Leonard Floarea , Charles Coubronne , Julien Margate , Gaëlle Milanole , Mehdi Arab 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-04918239v1

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

Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy

Valérie Vallet , Wilken Aldair Misael , Hanna Oher , Richard E. Wilson , André Severo Pereira Gomes

2024 MRS Spring Meeting, Apr 2024, Seattle, United States

Communication dans un congrès hal-04403977v1

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

The Coordination Chemistry of U<sup>4+</sup> in Aqueous Solutions: Challenges and Insights from Spectroscopy and Theory

Gema Raposo-Hernández , Rafal Pappalardo , Florent Réal , Valérie Vallet , Enrique Sánchez Marcos

ATAS-AnXAS 2024, Oct 2024, Karlsruhe, Germany

Communication dans un congrès hal-04611720v1

Complexation of Protactinium(V) with Chlorides in aqueous solution: Thermodynamic and Structural Insights

Melody Maloubier , Tamara Shaaban , Titouan Aubert , Valérie Vallet , Florent Réal et al.

ATAS-AnXAS 2024, Oct 2024, Karlsruhe, Germany

Communication dans un congrès hal-04622590v1

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

Unlocking Actinide Chemistry: Navigating Challenges and Insights through the Virtual Laboratory

Valérie Vallet , André Severo Pereira Gomes , Florent Réal

ICCC 2024 - 45th International Conference on Coordination Chemistry, Jul 2024, Fort Collins, CO, United States

Communication dans un congrès hal-04559833v1

Coordination and thermodynamic properties of aqueous protactinium(V) by computational chemistry techniques

Hanna Oher , Jeremy Delafoulhouze , Eric Renault , Valérie Vallet , Rémi Maurice

Migration 2023, Sep 2023, Nantes, France

Communication dans un congrès hal-04011371v1

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

Relativistic Quantum Chemistry - Exploring the electronic structure of Ln and An systems

Valérie Vallet

Quantum Science Gathering - Château Balleroy, Sep 2023, Balleroy, France

Communication dans un congrès hal-04209185v1

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

The electronic structure of actinides tailored by relativistic quantum chemistry approaches: applications to X-ray spectroscopies

Wilken Aldair Misael , Valérie Vallet , André Severo Pereira Gomes

European Conference on Computational and Theoretical Chemistry (CompChem 2023), Aug 2023, Thessaloniki, Greece

Communication dans un congrès hal-04112889v1

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

Surface spectroscopic analysis of aqueous phase iodine oxides : Electron binding energy and surface propensity

Antoine Roose , Richard Asamoah Opoku , Anthony Boucly , Huanyu Yang , Lucia Lezzi et al.

iCACGP-IGAC joint International Atmospheric Chemistry conference, Sep 2022, Manchester, United Kingdom

Communication dans un congrès hal-03741752v1

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

Quantum chemical investigation of intramolecular hydrogen bonds in oxygenated aromatic molecules: influence of ring size, donor/acceptor groups and substituants

Jonas Bruckhuisen , Cecilia Pech , Guillaume Dhont , Arnaud Cuisset , Małgorzata Olejniczak et al.

75th International Symposium on Molecular Spectroscopy (ISMS), Jun 2022, Champaign, United States

Communication dans un congrès hal-03599584v1

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

Chemistry and speciation of protactinium – a first principles study

Hanna Oher , Valérie Vallet , Rémi Maurice

ATAS-AnXAS, Oct 2022, Grenoble, France

Communication dans un congrès hal-03702136v1

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

Chemistry, spectroscopy and speciation of protactinium

Hanna Oher , Valérie Vallet , Rémi Maurice

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

Communication dans un congrès hal-03706635v1

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

Probing luminescence properties and photo reactivity of f-element complexes with ab initio methods

Valérie Vallet

Angular Momentum, Nov 2022, Online, United States

Communication dans un congrès hal-03881014v1

Photodynamics of lanthanide and actinide complexes

Valérie Vallet

1er Workshop "Dialogue théorie-expérience en sciences ultrarapides'' - Réunion Plénière du GDR U.P 2022, Dec 2022, Paris, France

Communication dans un congrès hal-03898052v1

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

Quantum chemical investigation of intramolecular hydrogen bonds in oxygenated aromatic molecules: influence of ring size, donor/acceptor groups and substituants

Jonas Bruckhuisen , Cecilia Pech , Valérie Vallet , Małgorzata Olejniczak , Arnaud Cuisset et al.

Journées plénières 2022 du GDR EMIE, PhLAM (Université de Lille); LPCA (Université du Littoral Côte d’Opale), Jun 2022, Dunkerque, France

Communication dans un congrès hal-03695101v1

Chemistry and speciation of protactinium – a first principles study

Hanna Oher , Valérie Vallet , Rémi Maurice

2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France

Communication dans un congrès hal-03701562v1

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

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

Probing structural, dynamical and spectroscopic properties of solvated actinide ions using molecular modeling methods

Valérie Vallet

2nd International Workshop on Application of Chemical and Analytical Technologies in Nuclear Industries (Nu-ACT 2010), Oct 2010, Daejeon, South Korea

Communication dans un congrès hal-02961021v1

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

Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic Properties

Valérie Vallet , Sophie Kervazo , Florent Réal , André Severo Pereira Gomes , François Virot

Computation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France

Communication dans un congrès hal-02166496v1

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

ALAMBIC, a simulation tool to assess the red-oils hazards in reprocessing facilities

François Virot , Mohamad Saab , Florent Réal , Valérie Vallet , Marc Philippe

49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy

Communication dans un congrès hal-02083968v1

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

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

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

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

Realistic ab initio spectroscopy of f elements in aqueous solution

Florent Réal , Eléonor Acher , Michel Masella , Valérie Vallet

4th International Workshop on Advanced Techniques in Actinide Spectroscopy, Nov 2018, Nice, France

Communication dans un congrès hal-01986303v1

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

Probing the bonding in dimers of tetravalent Cerium and actinide homologues

Valérie Vallet , Shanna L. Estes , Mark R. Antonio , Suntharalingam Skanthakumar , Lynne Soderholm

255th ACS National Meeting, American Chemical Society, Mar 2018, New Orleans, United States

Communication dans un congrès hal-01742365v1

The unusual solution behavior of ceric ammonium nitrate (CAN)

Shanna L. Estes , Suntharalingam Skanthakumar , Mark R. Antonio , Valérie Vallet , Lynne Soderholm

10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland

Communication dans un congrès hal-01806872v1
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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

Solvent effects on NMR shielding of MoO<sub>4</sub><sup>2-</sup> via relativistic Frozen Density Embedding

Loïc Halbert , Małgorzata Olejniczak , Valérie Vallet , Andre Severo Pereira Gomes

1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France

Communication dans un congrès hal-01790488v1

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

« 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

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

Probing the bonding in dimers of tetravalent Cerium and actinide homologues

Valérie Vallet

28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States

Communication dans un congrès hal-03315715v1

Periodicity and the Chemistry of Protactinium

Richard E. Wilson , Valérie Vallet

28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States

Communication dans un congrès hal-01485178v1

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

Probing the Nature of Chemical Bonding in Actinide Complexes with Quantum Chemical Methods

Valérie Vallet

ESCB1, First European Symposium on Chemical Bonding, Aug 2016, Rouen, France

Communication dans un congrès hal-01352697v1

Modeling ruthenium chemistry in primary circuit in severe accident conditions occurring to nuclear power plant

Faoulat Miradji , Florent Louis , Sidi Ould Souvi , Valérie Vallet , Laurent Cantrel

Materials Science and Engineering, Sep 2016, Darmstadt, Germany

Communication dans un congrès hal-01372450v1

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

Modélisation du comportement du ruthénium lors de son transport dans le circuit primaire

Faoulat Miradji , Sidi Souvi , Laurent Cantrel , Florent Louis , Valérie Vallet

Journées des thèses IRSN, Mar 2016, Le Croisic, France

Communication dans un congrès hal-03070879v1

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

Experimental and quantum chemical studies of alkali-ion promoted formation of uranyl(VI) peroxide rings and a comparison with similar reactions in 12-crown-4 and 15-crown-5 systems

Valérie Vallet , Pier Luigi Zanonato , Plinio Di Bernardo , Zoltan Szabó , Ingmar Grenthe

249th ACS National Meeting, Mar 2015, Denver, United States

Communication dans un congrès hal-01218804v1

Thermodynamic properties of some ruthenium gaseous species

Faoulat Miradji , Valérie Vallet , Florent Louis , Laurent Cantrel , Sidi Ould Souvi

Congrès de la Société Chimique de France 2015, Jul 2015, Lille, France

Communication dans un congrès hal-01218747v1

Modelling of Ru behaviour in oxidative accident conditions and first source term assessments

Faoulat Miradji , Frédéric Cousin , Sidi Ould Souvi , Valérie Vallet , Jean Denis et al.

ERMSAR 2015 (7th ERMSAR conference, European Review Meeting on Severe Accident Research), Mar 2015, Marseille, France

Communication dans un congrès hal-01218800v1

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

Electronic Excited States in Lanthanide and Actinide Molecules

Valérie Vallet

The Computation of Electronic Excited States: molecules, aggregates, nanoclusters,nanoparticles, polymers and solids international summer school, Aug 2015, San Sebastián, Spain

Communication dans un congrès hal-01218822v1

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

Theoretical methods to probe the chemical and electronic properties of actinides

Valérie Vallet

The 8th Summer School on Actinide Science and Applications, Institute for Transuranium Elements, Jun 2015, Karlsruhe, Germany

Communication dans un congrès hal-01218866v1

Modélisation du comportement du ruthénium lors de son transport dans le circuit primaire

Faoulat Miradji , Sidi Souvi , Laurent Cantrel , Florent Louis , Valérie Vallet

Journée des thèses IRSN, Apr 2015, L'Isle sur la Sorgue, France

Communication dans un congrès hal-03070887v1

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

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

Applications of theoretical chemistry tools to nuclear safety issues

Laurent Cantrel , Florent Louis , Valérie Vallet

International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC), Jul 2013, Villeneuve d'Ascq, France

Communication dans un congrès hal-03058063v1

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

Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution

Valérie Vallet

Symposium of the 14th ICQC conference: Chemistry and Physics of the Heavy Elements, Jun 2012, Santa Fe, United States

Communication dans un congrès hal-02961061v1

Probing the electronic structure of actinide complexes with relativistic quantum chemical methods?

Valérie Vallet

3rd Chinese-French Workshop on Theoretical Chemistry, Sep 2011, Nice, France

Communication dans un congrès hal-02961058v1

Corrélation électronique et relativité

Valérie Vallet

1ere réunion du GDR CORREL, Nov 2011, Toulouse, France

Communication dans un congrès hal-02961055v1

How to probe the electronic structure of heavy element complexes?

Valérie Vallet

International Meeting on Atomic and Molecular Physics and Chemistry 2011, Jul 2011, Rennes, France

Communication dans un congrès hal-02961046v1

La chimie quantique, un laboratoire virtuel pour l'étude des propriétés chimiques et physiques des actinides

Valérie Vallet

XIIèmes Journées Nationales de Radiochimie et de Chimie Nucléaire, Sep 2010, Lyon, France

Communication dans un congrès hal-02961023v1

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

Ab initio structures and scattering EXAFS Debye-Waller factors of solvated actinide ions

Valérie Vallet , Jean-Pierre Flament , Ulf Wahlgren , Ingmar Grenthe

Actinet workshop: "How can we improve coupling theoretical chemistry with X-ray absorption spectroscopy?'', Oct 2007, Avignon, France

Communication dans un congrès hal-00186613v1

Theoretical study of the spectroscopy of protactinium(IV) in aqueous solution

Valérie Vallet , Reda Belmecheri , Jean-Pierre Flament , Bernd Schimmelpfennig , Christian M. Marquardt et al.

Migration 07, 11th International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Aug 2007, Munich, Germany

Communication dans un congrès hal-00186618v1

Quantum chemical calculations of structural properties and spectroscopy of solvated actinide ions: Theory and applications

Valérie Vallet

Symposium ``Computational Actinide and Transactinide Chemistry: Progress and Perspectives'' - 245th ACS National Meeting, Aug 2007, Boston, United States

Communication dans un congrès hal-00186614v1

Theoretical study of the spectroscopy of protactinium(IV) in aqueous solution

Valérie Vallet , Jean-Pierre Flament , Reda Belmecheri , Bernd Schimmelpfennig , Petra Panak et al.

Migration 07, 11th International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Aug 2007, Munich, Germany

Communication dans un congrès hal-00186617v1

The importance of electron correlation and intermediate coupling in the spectroscopy of actinides molecules

Cécile Danilo , Pernilla Wåhlin , Valérie Vallet , Jean-Pierre Flament , Ulf Wahlgren

International Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. pp.1302-1305

Communication dans un congrès hal-00158909v1

The importance of electron correlation and intermediate coupling in the spectroscopy of actinides molecules

Valérie Vallet , Cécile Danilo , Pernilla Wåhlin , Jean-Pierre Flament , Ulf Wahlgren

Very Heavy Metal, May 2006, Saint Chély d'Aubrac, France

Communication dans un congrès hal-03315631v1

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

Importance de la corrélation électronique et du couplage intermédiaire pour l'étude de la spectroscopie électronique des compos ́es d'atomes lourds.

Valérie Vallet

Chitel 2006, Sep 2006, Carthage, Tunisia

Communication dans un congrès hal-00186619v1

Ab initio EXAFS Debye-Waller factors & Spectroscopy of actinide molecules.

Valérie Vallet

COE Workshop, Nov 2006, Tokyo, Japan

Communication dans un congrès hal-00186615v1

The importance of electron correlation and intermediate coupling in the spectroscopy of actinide molecules

Cécile Danilo , Pernilla Wåhlin , Valérie Vallet , Jean-Pierre Flament , Ulf Wahlgren

ICCMSE 2006, Oct 2006, Chania, Greece

Communication dans un congrès hal-00186616v1

Quantum chemical calculations of structures and Debye-Waller factors of actinide complexes; a comparison with EXAFS data

Valérie Vallet

Actinide-XAS-2006, Sep 2006, Karlsruhe, Germany

Communication dans un congrès hal-02961006v1

Relativistic and correlated method for heavy elements: application to spectroscopy of transition metal complexes and actinides compounds

Valérie Vallet

Relativistic Effects in Heavy Elements (REHE) 2005, Apr 2005, Mülheim, Germany

Communication dans un congrès hal-02960999v1

Actinide quantum chemistry: a modeling tool to study coordination chemistry and thermodynamics

Valérie Vallet

227th American Chemical Society National Meeting -- Spring 2004, Mar 2004, Anaheim, United States

Communication dans un congrès hal-02960993v1

Quantum chemistry: a modeling tool for a better understanding of the chemistry of actinide compounds

Valérie Vallet

Migration 03, 9th International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Sep 2003, Gyeongju, South Korea

Communication dans un congrès hal-02960986v1

Complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental, thermodynamic, and ab initio study

Norbert Jordan , Isabelle Jessat , Nina Huittinen , Florent Réal , Valérie Vallet

SafeND 2025, Sep 2025, Berlin (DE), Germany. , 2025

Poster de conférence hal-05279588v1

The coordination chemistry of U(IV) in aqueous solutions: challenges and insights from spectroscopy and theory

Gema Raposo-Hernández , Rafael Pappalardo , Florent Réal , Valérie Vallet , Enrique Sanchez Marcos

19th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2025, La Nouvelle Orléans, United States. , 2025

Poster de conférence hal-04949431v1

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.

ATAS-AnXAS 2024, Oct 2024, Karlsruhe, Germany. , 2024

Poster de conférence hal-04622602v1

Complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental, thermodynamic, and ab initio study

Norbert Jordan , Isabelle Jessat , Nina Huittinen , Florent Réal , Valérie Vallet

Atalante 2024, Sep 2024, Avignon (FR), France. , 2024

Poster de conférence hal-04390034v1

Complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental, thermodynamic, and ab initio study

Norbert Jordan , Isabelle Jessat , Nina Huittinen , Florent Réal , Valérie Vallet

R3C 2024, 3ème Rencontres Rayonnement Radiochimie, Jun 2024, Nîmes (France), France. , 2024

Poster de conférence hal-04471812v1

Complexation of neptunium(V) with aqueous phosphate using a dual experimental and quantum chemical approach

Eya Miladi , Florent Réal , Valérie Vallet , Norbert Jordan , Nina Huittinen

Migration 2023, Sep 2023, Nantes, France. , 2023

Poster de conférence hal-04011348v1

Influence of inorganic ligands on the relative stabilities of Pa<sup>5+</sup> and PaO<sup>3+</sup> complexes: a computational study

Tamara Shaaban , Florent Réal , Rémi Maurice , Valérie Vallet

JTMS 2023 : Journées "Théorie, Modélisation et Simulation", Oct 2023, Strasbourg, France. , 2023

Poster de conférence hal-04238268v1

Exploring the complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental and ab initio study

Florent Réal , Nina Huittinen , Isabelle Jessat , Valérie Vallet , Norbert Jordan

Migration 2023, Sep 2023, Nantes, France. , 2023

Poster de conférence hal-04011358v1

Modeling polonium complexes in solution

Nadiya Zhutova , Florent Réal , Eric Renault , Valérie Vallet , Rémi Maurice

2nd International Workshop on Theory Frontiers in Actinide Science: Chemistry & Materials, Feb 2023, Santa Fe, United States. , 2023

Poster de conférence hal-03942063v1

A theoretical study of chemistry and speciation of protactinium

Hanna Oher , Valérie Vallet , Rémi Maurice

11th international conference on f elements, Aug 2023, Strasbourg, France. , 2023

Poster de conférence hal-04085805v1

Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework

Matteo de Santis , Valérie Vallet , André Severo Pereira Gomes , Leonardo Belpassi , Loriano Storchi

REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy. , 2022

Poster de conférence hal-03741701v1

Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework

Matteo de Santis , Valérie Vallet , André Severo Pereira Gomes , Leonardo Belpassi , Loriano Storchi

Workshop of the GDR quantum gases, Oct 2022, Lille, France. , 2022

Poster de conférence hal-03826007v1
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MD of NaCl-water droplets with a polarizable force field

Valérie Vallet , Florent Réal , Houriez Céline , Michel Masella

RCTF 2022, Jun 2022, Bordeaux, France

Poster de conférence hal-03937643v1

Modelling polonium complexes in solution

Nadiya Zhutova , Éric Renault , Florent Réal , Valérie Vallet , Rémi Maurice

SolvATE2021: Scientific Meeting of the GdR SolvATE, Dec 2021, Villeneuve d'Ascq, France. , 2021

Poster de conférence hal-03470684v1

Complexation of Cm(III) with aqueous phosphates at elevated temperatures

Norbert Jordan , Nina Huittinen , Isabelle Jessat , Florent Réal , Valérie Vallet et al.

Goldschmidt 2021, Jul 2021, Lyon, France. , 2021

Poster de conférence hal-03145163v1

Activation of Actinyls to Generate Actinide Nitridos, which Activate CO<sub>2</sub> to Regenerate the Actinyls

Mariah Parker , Yu Gong , John K. Gibson , Valérie Vallet

Inorganic Chemistry Gordon Research Conference, May 2020, Newport, Ri, United States. , 2020

Poster de conférence hal-02471923v1

Complexation of Cm(III) with aqueous phosphates at elevated temperatures

Norbert Jordan , Jenny Jessat , Florent Réal , Valérie Vallet , Sebastian Starke et al.

Goldschmidt 2020, Jun 2020, Honolulu, United States. , 2020

Poster de conférence hal-02472059v1

Impact of temperature on the complexation of Eu(III) and Cm(III) with aqueous phosphates

Norbert Jordan , Nina Huittinen , Isabelle Jessat , Florent Réal , Valérie Vallet et al.

17th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2019, Kyoto, Japan. , 2019

Poster de conférence hal-02282363v1

Realistic <i>ab initio</i> spectroscopy of f elements in aqueous solution

Florent Réal , Valérie Vallet

10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland. , 2018

Poster de conférence halshs-01806876v1

A consistent molecular model to predict the behavior of tetravalent actinides from thorium to berkelium

Eléonor Acher , Dominique Guillaumont , Michel Masella , Florent Réal , Valérie Vallet

4th International Workshop on Advanced Techniques in Actinide Spectroscopy, Nov 2018, Nice, France. , 2018

Poster de conférence hal-02377331v1
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Exploring excited state potential energy profile and luminescence properties of uranyl complexes by combination of TRLFS and $ab\ initio$ methods

Hanna Oher , Florent Réal , Thomas Vercouter , Valérie Vallet

4th International Workshop on Advanced Techniques in Actinide Spectroscopy, Nov 2018, Nice, France. , 2018

Poster de conférence cea-02338736v1

Probing the unusual &pi;-arene coordination of An-alkyl complexes (An = U, Th)

Sophie Kervazo , Florent Réal , André Severo Pereira Gomes , Paul W. Ayers , Valérie Vallet et al.

REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. , 2017

Poster de conférence hal-01546523v1

A consistent molecular model to predict the behavior of early tetravalent actinides

Eléonor Acher , Dominique Guillaumont , Michel Masella , Valérie Vallet , Florent Réal

WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry, Aug 2017, Munich, Germany. , 2017

Poster de conférence hal-01580874v1

Unravelling the excited state dynamics and luminescence of the aqueous cerium(III) ion by combined experimental and theoretical approaches

Florent Réal , Valérie Vallet , Patric Lindqvist-Reis , Rafał Janicki

28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. , 2017

Poster de conférence hal-01485176v1

Probing the properties of gaseous radioelements oxides through modeling: The Plutonium Case

Sophie Kervazo , Florent Réal , François Virot , André Severo Pereira Gomes , Valérie Vallet

International Conference on Aerosol Cycle – Sources, Aging, Sinks, Impacts, Mar 2017, Lille, France. , 2017

Poster de conférence hal-01494185v1

Molecular-Scale Insight into the Structure, Stability, and Electrochemistry of Ceria Nanoparticles

Estes Shanna L. , Valérie Vallet , Mark R. Antonio , Suntharalingam Skanthakumar , Lynne Soderholm

28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. , 2017

Poster de conférence hal-01654001v1

Investigation of the spectroscopic and thermodynamics properties of gaseous plutonium oxides

Florent Réal , Sophie Kervazo , François Virot , Andre Severo Pereira Gomes , Valérie Vallet

Workshop Excited States Simulations: Bridging Scales, Nov 2016, Marseille, France. , 2016

Poster de conférence hal-01391147v1

Relativistic correlated calculations of the thermodynamic properties of gaseous plutonium oxides

Sophie Kervazo , Florent Réal , André Severo Pereira Gomes , François Virot , Małgorzata Olejniczak et al.

ISTCP IX 2016 Conference, Jul 2016, Grand Forks, United States. , 2016

Poster de conférence hal-01352696v1

Modelling of the ruthenium behaviour during its transport in the primary circuit

Faoulat Miradji , Souvi M. O. Sidi , Laurent Cantrel , Florent Louis , Valérie Vallet

2ème Journée Scientifique du Labex CaPPA, Feb 2015, Villeneuve d'Ascq, France

Poster de conférence hal-03359194v1

Effective bond orders from spin-orbit configuration interaction approaches

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

New Frontiers of Relativistic Quantum Chemistry, Jun 2015, Pékin, China

Poster de conférence in2p3-01154147v1

Getting to know the enigmatic astatine: towards the theoretical modeling of astatine-contaning species in condensed phase

Andre Severo Pereira Gomes , Florent Réal , Valérie Vallet , Nicolas Galland , Celestino Angeli et al.

11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics (REHE-2014), Sep 2014, Smolenice, Slovakia. , 2014

Poster de conférence hal-01653983v1

Modelling of ruthenium chemistry in case of severe accidents occurring to a nuclear power plant

Faoulat Miradji , Florent Louis , Sidi Ould Souvi , Laurent Cantrel , Valérie Vallet

RCTF2014 14ème Rencontre des Chimistes Théoriciens Francophones, Jun 2014, Paris, France. 2014

Poster de conférence hal-01077538v1

Theoretical modelling of optical and thermodynamical properties of actinide (U, Np, Pu,...) complexes

Małgorzata Olejniczak , François Virot , Florent Réal , Andre Severo Pereira Gomes , Valérie Vallet

46th Conference of the European Group on Atomic Systems, Jul 2014, Lille, France. , 2014

Poster de conférence hal-01265142v1

Theoretical Study of Plutonium(IV) Complexes Formed within the PUREX Process: A Proposal of a Plutonium Surrogate in Fire Conditions

Martin Šulka , Laurent Cantrel , Valérie Vallet

CESTC 2014 - Central European Symposium on Theoretical Chemistry, Sep 2014, Nagybörzsöny, Hungary. , 2014

Poster de conférence hal-01077540v1

Preparation, stabilization, spectroscopic, computational studies of tetravalent protactinium in aqueous solution

Nidhu L Banik , C. Marquardt , M. Altmaier , C. Walter , Jorg Rothe et al.

Actinides 2013, Jul 2013, Karlsruhe, Germany. , 2013

Poster de conférence hal-01077532v1

Electronic structure investigation of the evanescent AtO<sup>+</sup> ion

Andre Severo Pereira Gomes , Florent Réal , Nicolas Galland , Valérie Vallet

7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. , 2013

Poster de conférence hal-01077537v1

Development and application of a polarizable force-field for halides counter anions and lanthanides cations in aqueous solution

Yansel Omar Guerrero Martínez , Florent Réal , Bernd Schimmelpfennig , Michael Trumm , Michel Masella et al.

International Meeting on Atomic and Molecular Physics and Chemistry, Jul 2013, Lille, France. , 2013

Poster de conférence hal-01273530v1

Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding

Andre Severo Pereira Gomes , Christoph R. Jacob , Florent Réal , Lucas Visscher , Valérie Vallet

7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. , 2013

Poster de conférence hal-01653974v1

Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution

Valérie Vallet , Florent Réal , Yansel Omar Guerrero Martínez , Michael Trumm , Bernd Schimmelpfennig et al.

Advanced Techniques in Actinide Spectroscopy (ATAS), Nov 2012, Dresden, Germany. , 2012

Poster de conférence hal-01273521v1

Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding

Andre Severo Pereira Gomes , Christoph R. Jacob , Florent Réal , Lucas Visscher , Valérie Vallet

48th Symposium on Theoretical Chemistry (STC 2012), Sep 2012, Karlsruhe, Germany. , 2012

Poster de conférence hal-01273509v1

Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution

Valérie Vallet , Florent Réal , Yansel Omar Guerrero Martínez , Michael Trumm , Bernd Schimmelpfennig et al.

14th ICQC (International Conference of Quantum Chemistry), Jun 2012, Boulder, United States. , 2012

Poster de conférence hal-01273482v1

Combined experimental and theoretical investigations of the heavy highlight electromobility. (I- and At-)

Julie Champion , M. Le Ferrec , Gilles F Montavon , Florent Réal , Tarah Ayed et al.

Les XIIIèmes Journées Nationales de Radiochimie, Oct 2012, Nantes, France. , 2012

Poster de conférence hal-01273504v1

Modeling environment effect on heavy-element compounds

Malgorzata Olejniczak , Valérie Vallet , André Severo Pereira Gomes

Yanez, Manuel; Boyd, Russell J. Comprehensive Computational Chemistry, 3, Elsevier, pp.129-154, 2024, ⟨10.1016/B978-0-12-821978-2.00099-4⟩

Chapitre d'ouvrage hal-04006238v1

Applied Computational Actinide Chemistry

Andre Severo Pereira Gomes , Florent Réal , Bernd Schimmelpfennig , Ulf Wahlgren , Valérie Vallet

Michael Dolg. Computational Methods in Lanthanide and Actinide Chemistry, John Wiley and Sons, pp.269-298, 2015, 9781118688304. ⟨10.1002/9781118688304.ch11⟩

Chapitre d'ouvrage hal-01218658v1