|
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-04949432
v1
|
|
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-05011147
v1
|
|
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-05000861
v1
|
|
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-04949430
v1
|
|
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-04918239
v1
|
|
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-05000885
v1
|
|
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
Communication dans un congrès
hal-04949431
v1
|
|
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-05000871
v1
|
|
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-04403977
v1
|
|
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-04611720
v1
|
|
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-04622590
v1
|
|
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-04740854
v1
|
|
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-04417599
v1
|
|
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-04417209
v1
|
|
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-04622626
v1
|
|
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-04559833
v1
|
|
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-04085802
v1
|
|
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-04209185
v1
|
|
Effect of inorganic ligands on Pa<sup>5+</sup> and PaO<sup>3+</sup> relative stabilities: A computational study
Shaaban Tamara
,
Valérie Vallet
,
Réal Florent
Webinaire du GDR SciNEE, Oct 2023, Online, France
Communication dans un congrès
hal-04210673
v1
|
|
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-04011371
v1
|
|
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-04112889
v1
|
|
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-04027450
v1
|
|
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-03466080
v1
|
|
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-03514512
v1
|
|
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-03715129
v1
|
|
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-03817321
v1
|
|
Quantum chemical investigation of intramolecular hydrogen bonds in oxygenated aromatic molecules: influence of ring size, donor/acceptor groups and substituants
Jonas Bruckhuisen
,
Cecilia Gomez Pech
,
Guillaume Dhont
,
Arnaud Cuisset
,
Małgorzata Olejniczak
et al.
International Symposium on Molecular Spectroscopy, Jun 2022, Champaign, United States
Communication dans un congrès
hal-03599584
v1
|
|
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-03527388
v1
|
|
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-03741752
v1
|
|
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-03630522
v1
|
|
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-03630535
v1
|
|
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-03702136
v1
|
|
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-03630579
v1
|
|
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-03701489
v1
|
|
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-03706635
v1
|
|
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-03695090
v1
|
|
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-03906568
v1
|
|
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-03881014
v1
|
|
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-03898052
v1
|
|
Quantum chemical investigation of intramolecular hydrogen bonds in oxygenated aromatic molecules: influence of ring size, donor/acceptor groups and substituants
Jonas Bruckhuisen
,
Cecilia Gomez Pech
,
Valérie Vallet
,
Małgorzata Olejniczak
,
Arnaud Cuisset
et al.
Journées plénières 2022 du GDR EMIE, Jun 2022, Dunkerque, France
Communication dans un congrès
hal-03695101
v1
|
|
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-03630584
v1
|
|
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-03701562
v1
|
|
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-03145196
v1
|
|
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-03132192
v1
|
|
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-03472335
v1
|
|
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-02434413
v1
|
|
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-03003208
v1
|
|
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-02984085
v1
|
|
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-02459463
v1
|
|
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-02460075
v1
|
|
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-02961021
v1
|
|
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-02166496
v1
|
|
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-02463773
v1
|
|
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-02157296
v1
|
|
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-02020843
v1
|
|
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-02305367
v1
|
|
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-02142438
v1
|
|
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-02083968
v1
|
|
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-02084017
v1
|
|
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-02486854
v1
|
|
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-03145191
v1
|
|
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-01980637
v1
|
|
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-01742365
v1
|
|
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-01986303
v1
|
|
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-03315753
v1
|
|
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-01742367
v1
|
|
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-01790489
v1
|
|
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-01806872
v1
|
|
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-01802451
v1
|
|
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-02961202
v1
|
|
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-02377307
v1
|
|
« 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-01805026
v1
|
|
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-01790490
v1
|
|
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-01790488
v1
|
|
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-03315715
v1
|
|
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-02961175
v1
|
|
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-01485178
v1
|
|
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-01486658
v1
|
|
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-01486181
v1
|
|
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-01525288
v1
|
|
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-01546526
v1
|
|
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-01536232
v1
|
|
Measurement of double differential cross-section of light water at high temperature and pressure to generate S(α,β)
Vaibhav Jaiswal
,
Leal Luiz
,
Haeck Wim
,
Farhi Emmanuel
,
Calzavara Yoann
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-01461324
v1
|
|
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-01536233
v1
|
|
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-01472513
v1
|
|
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-01372450
v1
|
|
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-03070879
v1
|
|
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-01265064
v1
|
|
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-01352697
v1
|
|
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-01265058
v1
|
|
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-01218800
v1
|
|
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-01218747
v1
|
|
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-01265055
v1
|
|
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-01218804
v1
|
|
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-01218785
v1
|
|
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-01218822
v1
|
|
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-03070887
v1
|
|
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-01218866
v1
|
|
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-01218767
v1
|
|
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-01077529
v1
|
|
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-01077526
v1
|
|
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-03058063
v1
|
|
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-01653966
v1
|
|
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-01077528
v1
|
|
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-02961061
v1
|
|
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-02961058
v1
|
|
Corrélation électronique et relativité
Valérie Vallet
1ere réunion du GDR CORREL, Nov 2011, Toulouse, France
Communication dans un congrès
hal-02961055
v1
|
|
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-02961046
v1
|
|
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-02961023
v1
|
|
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-02961018
v1
|
|
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-00186613
v1
|
|
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-00186618
v1
|
|
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-00186614
v1
|
|
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-00186617
v1
|
|
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-00158907
v1
|
|
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-00158909
v1
|
|
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-03315631
v1
|
|
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-00186619
v1
|
|
Ab initio EXAFS Debye-Waller factors & Spectroscopy of actinide molecules.
Valérie Vallet
COE Workshop, Nov 2006, Tokyo, Japan
Communication dans un congrès
hal-00186615
v1
|
|
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-00186616
v1
|
|
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-02961006
v1
|
|
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-02960999
v1
|
|
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-02960993
v1
|
|
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-02960986
v1
|