|
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
et al.
Migration 2023, Sep 2023, Nantes, France
Conference papers
hal-04011358v1
|
|
Coordination and thermodynamic properties of aqueous protactinium(V) by computational chemistry techniques
Hanna Oher
,
Jeremy Delafoulhouze
,
Eric Renault
,
Valérie Vallet
,
Rémi Maurice
et al.
Migration 2023, Sep 2023, Nantes, France
Conference papers
hal-04011371v1
|
|
Incorporating many-body and environment effects on luminescence and core spectroscopies
Matteo de Santis
,
Hanna Oher
,
Florent Réal
,
André Severo Pereira Gomes
,
Valérie Vallet
et al.
GDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France
Conference papers
hal-03466080v1
|
|
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
Conference papers
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
et al.
ATAS-AnXAS, Oct 2022, Grenoble, France
Conference papers
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
Conference papers
hal-03514512v1
|
|
Apports de la modélisation théorique à la radiochimie moléculaire
Valérie Vallet
,
Florent Réal
,
André Severo Pereira Gomes
,
Michel Masella
,
François Virot
et al.
2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France
Conference papers
hal-03715129v1
|
|
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
Conference papers
hal-03527388v1
|
|
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
Conference papers
hal-03741752v1
|
|
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
Conference papers
hal-03630579v1
|
|
Chemistry, spectroscopy and speciation of protactinium
Hanna Oher
,
Valérie Vallet
,
Rémi Maurice
29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, France
Conference papers
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
Conference papers
hal-03701489v1
|
|
Chemistry and speciation of protactinium – a first principles study
Hanna Oher
,
Valérie Vallet
,
Rémi Maurice
2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France
Conference papers
hal-03701562v1
|
|
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
Conference papers
hal-03695090v1
|
|
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
Conference papers
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 Gomez Pech
,
Valérie Vallet
,
Małgorzata Olejniczak
,
Arnaud Cuisset
et al.
Journées plénières 2022 du GDR EMIE, Jun 2022, Dunkerque, France
Conference papers
hal-03695101v1
|
|
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
et al.
REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy
Conference papers
hal-03906568v1
|
|
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
Conference papers
hal-03898052v1
|
|
Probing luminescence properties and photo reactivity of f-element complexes with ab initio methods
Valérie Vallet
Angular Momentum, Nov 2022, Online, United States
Conference papers
hal-03881014v1
|
|
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
Conference papers
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
Conference papers
hal-03630535v1
|
|
Chemistry and speciation of protactinium – a first principles study
Hanna Oher
,
Valérie Vallet
,
Rémi Maurice
ATAS-AnXAS, Oct 2022, Grenoble, France
Conference papers
hal-03702136v1
|
|
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
et al.
JdA-2021: 50èmes Journées des Actinides, Mar 2021, Rennes, France
Conference papers
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
et al.
Topical meeting on Condensed-Matter Chemistry on Actinides: The Kumatori meeting 2021, Feb 2021, Kyoto, Japan
Conference papers
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
et al.
SolvATE2021: Scientific Meeting of the GdR SolvATE, Dec 2021, Villeneuve d'Ascq, France
Conference papers
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
Conference papers
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
Conference papers
hal-03003208v1
|
|
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
Conference papers
hal-02459463v1
|
|
A combined ab initio and time-resolved laser-induced fluorescence study of uranium-ligand interactions
Hanna Oher
,
Thomas Vercouter
,
Florent Réal
,
Valérie Vallet
JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Nov 2020, Visioconférence, France
Conference papers
hal-02984085v1
|
|
Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio methods
Hanna Oher
,
Valérie Vallet
,
Thomas Vercouter
,
Florent Réal
International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States
Conference papers
hal-02460075v1
|
|
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
et al.
11th International conference on Nuclear Criticality Safety, ICNC 2019, Sep 2019, PARIS, France
Conference papers
hal-02463773v1
|
|
Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic Properties
Valérie Vallet
,
Sophie Kervazo
,
Florent Réal
,
André Severo Pereira Gomes
,
François Virot
et al.
Computation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France
Conference papers
hal-02166496v1
|
|
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
Conference papers
hal-02157296v1
|
|
Caractérisation des Radioéléments par Modélisation Moléculaire
Valérie Vallet
,
Florent Réal
,
André Severo Pereira Gomes
COLLOQUE MÉTALLO-MIX -- Les éléments métalliques : un trait d’union entre les sciences, CNRS MITI, Oct 2019, Paris, France
Conference papers
hal-02305367v1
|
|
Modélisation réaliste de la spectroscopie électronique du Pa(IV) en solution aqueuse
Florent Réal
,
Eléonor Acher
,
Michel Masella
,
Valérie Vallet
25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France
Conference papers
hal-02142438v1
|
|
Theoretical study of Plutonium complexes with monoamides
Abdelmounaim Failali
,
Dominique Guillaumont
,
Eléonor Acher
,
Valérie Vallet
,
Florent Réal
et al.
12th European Conference on Computational Theoretical Chemistry, Sep 2019, Perugia, Italy
Conference papers
hal-03145191v1
|
|
Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations
Yassine Bouchafra
,
Avijit Shee
,
Florent Réal
,
Valérie Vallet
,
André Severo Pereira Gomes
et al.
257th American Chemical Society National Meeting, American Chemical Society, Jan 2019, Orlando, United States
Conference papers
hal-01980637v1
|
|
Vision lilloise de la modélisation moléculaire de systèmes complexes environnés
Florent Réal
,
Denis Duflot
,
André Severo Pereira Gomes
,
Daniel Peláez
,
Céline Toubin
et al.
Rencontres Prospectives 2019 : "Modélisations multi-échelle", Jun 2019, Nantes, France
Conference papers
hal-02486854v1
|
|
ALAMBIC, a simulation tool to assess the red-oils hazards in reprocessing facilities
François Virot
,
Mohamad Saab
,
Florent Réal
,
Valérie Vallet
,
Marc Philippe
et al.
49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy
Conference papers
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
Conference papers
hal-02084017v1
|
|
Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée
Valérie Vallet
,
Florent Réal
,
André Severo Pereira Gomes
25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France
Conference papers
hal-02020843v1
|
|
Probing the bonding in dimers of tetravalent Cerium and actinide homologues
Valérie Vallet
,
Shanna L. Estes
,
Mark R. Antonio
,
Suntharalingam Skanthakumar
,
Lynne Soderholm
et al.
255th ACS National Meeting, American Chemical Society, Mar 2018, New Orleans, United States
Conference papers
hal-01742365v1
|
|
Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations
Florent Réal
,
Valérie Vallet
,
Yassine Bouchafra
,
André Severo Pereira Gomes
Journée de la solvatation, Oct 2018, Lille, France
Conference papers
hal-03315753v1
|
|
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
Conference papers
hal-01986303v1
|
|
Quantum and classical approaches to probe the structural, dynamical and hydration properties of tetravalent actinide elements
Florent Réal
,
Eléonor Acher
,
Michel Masella
,
Valérie Vallet
255th ACS National Meeting, Mar 2018, New Orleans, United States
Conference papers
halshs-01742367v1
|
|
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
et al.
1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France
Conference papers
hal-01790489v1
|
|
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
Conference papers
hal-01802451v1
|
|
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
et al.
10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland
Conference papers
hal-02961202v1
|
|
Evaluation of thermal scattering law for light water based on new time-of-flight measurements at the Institute Laue-Langevin (ILL)
Jaiswal Vaibhav
,
Luiz Leal
,
Nicolas Leclaire
,
Florent Réal
,
Valérie Vallet
et al.
PHYTRA4 - The Fourth International Conference on Physics and Technology of Reactors and Applications, Sep 2018, Marrakech, Morocco
Conference papers
hal-02377307v1
|
|
Probing the properties of the tetravalent actinide series in aqueous phase from atomistic simulations
Eléonor Acher
,
Michel Masella
,
Valérie Vallet
,
Florent Réal
1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France
Conference papers
hal-01790490v1
|
|
« Radiochimie théorique » : Calculs de chimie quantique et analyses de liaisons chimiques d’intérêt en radiochimie
Rémi Maurice
,
Florent Réal
,
Valérie Vallet
,
Jérôme Roques
JECRRC 2018 : 1ères Journées d’Etude de la Chimie sous Rayonnement et de la Radiochimie, May 2018, Strasbourg, France
Conference papers
hal-01805026v1
|
|
Solvent effects on NMR shielding of MoO42- 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
Conference papers
hal-01790488v1
|
|
The unusual solution behavior of ceric ammonium nitrate (CAN)
Shanna L. Estes
,
Suntharalingam Skanthakumar
,
Mark R. Antonio
,
Valérie Vallet
,
Lynne Soderholm
et al.
10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland
Conference papers
hal-01806872v1
|
|
Probing the bonding in dimers of tetravalent Cerium and actinide homologues
Valérie Vallet
28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States
Conference papers
hal-03315715v1
|
|
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
et al.
AVS 64th International Symposium, Oct 2017, Tampa, Florida, United States
Conference papers
hal-02961175v1
|
|
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
et al.
Réunion plénière – Forum jeunes chercheurs du GdR de Spectroscopie Moléculaire SPECMO, PhLAM laboratory, May 2017, Lille, France
Conference papers
hal-01525288v1
|
|
Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules
Sophie Kervazo
,
Florent Réal
,
François Virot
,
André Severo Pereira Gomes
,
Valérie Vallet
et al.
REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany
Conference papers
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
Conference papers
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
Conference papers
hal-01486658v1
|
|
A consistent molecular model to predict the behavior of early tetravalent actinides in aqueous solution: from thorium to plutonium
Eléonor Acher
,
Florent Réal
,
Valérie Vallet
,
Michel Masella
JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France
Conference papers
hal-01536233v1
|
|
Combining DMRG with standard relativistic multireference methods to probe the properties of strongly correlated systems: Plutonium oxides
Sophie Kervazo
,
Florent Réal
,
André Severo Pereira Gomes
,
François Virot
,
Valérie Vallet
et al.
JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France
Conference papers
hal-01536232v1
|
|
Periodicity and the Chemistry of Protactinium
Richard E. Wilson
,
Valérie Vallet
28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States
Conference papers
hal-01485178v1
|
|
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
Conference papers
hal-01472513v1
|
|
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
et al.
Materials Science and Engineering, Sep 2016, Darmstadt, Germany
Conference papers
hal-01372450v1
|
|
Unraveling the structure and the excited state dynamics of the aqueous cerium(III) ion by combined experimental and theoretical approaches
Florent Réal
,
Valérie Vallet
,
Rafał Janicki
,
Patric Lindqvist-Reis
46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France
Conference papers
hal-01265064v1
|
|
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
Conference papers
hal-01352697v1
|
|
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
Conference papers
hal-01265058v1
|
|
Measurement of double differential cross-section of light water at high temperature and pressure to generate S(α,β)
Vaibhav Jaiswal
,
Leal Luiz
,
Haeck Wim
,
Farhi Emmanuel
,
Calzavara Yoann
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⟩
Conference papers
hal-01461324v1
|
|
Modélisation du comportement du ruthénium lors de son transport dans le circuit primaire
Faoulat Miradji
,
Sidi Souvi
,
Laurent Cantrel
,
Florent Louis
,
Valérie Vallet
et al.
Journées des thèses IRSN, Mar 2016, Le Croisic, France
Conference papers
hal-03070879v1
|
|
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
Conference papers
hal-01218800v1
|
|
Thermodynamic properties of some ruthenium gaseous species
Faoulat Miradji
,
Valérie Vallet
,
Florent Louis
,
Laurent Cantrel
,
Sidi Ould Souvi
et al.
Congrès de la Société Chimique de France 2015, Jul 2015, Lille, France
Conference papers
hal-01218747v1
|
|
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
et al.
249th ACS National Meeting, Mar 2015, Denver, United States
Conference papers
hal-01218804v1
|
|
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
Conference papers
hal-01218785v1
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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
Conference papers
hal-01218822v1
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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
Conference papers
hal-01218866v1
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Modélisation du comportement du ruthénium lors de son transport dans le circuit primaire
Faoulat Miradji
,
Sidi Souvi
,
Laurent Cantrel
,
Florent Louis
,
Valérie Vallet
et al.
Journée des thèses IRSN, Apr 2015, L'Isle sur la Sorgue, France
Conference papers
hal-03070887v1
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Accessing Properties of Large Actinide systems with Frozen-Density Embedding
Valérie Vallet
,
Małgorzata Olejniczak
,
Florent Réal
,
André Severo Pereira Gomes
Pacifichem, The International Chemical Congress of Pacific Basin Societies, Dec 2015, Honolulu, Hawaii, United States
Conference papers
hal-01265055v1
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The role of spin-orbit coupling on the chemical bonding in At2 and AtO+: analysis via effective bond orders
Rémi Maurice
,
Florent Réal
,
Andre Severo Pereira Gomes
,
Valérie Vallet
,
Gilles F Montavon
et al.
WATOC 2014, Oct 2014, Santiago de Chile, Chile
Conference papers
hal-01218767v1
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Accurate many-body force-fields for radionuclides macroscopic modeling
Florent Réal
,
Bernd Schimmelpfennig
,
Michel Masella
,
Valérie Vallet
,
Michael Trumm
et al.
Séminaire Modélisation multi-échelle - Applications aux procédés physico-chimiques, Feb 2013, Paris, France
Conference papers
hal-01077529v1
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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
Conference papers
hal-03058063v1
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Revealing the Hydration of the Cm3+ Ion With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics Simulations
Florent Réal
,
Michel Masella
,
Valérie Vallet
,
Yung-Jin Yu
,
Suntharalingam Skanthakumar
et al.
APS workshop: Combining Experiments and Theory in f-Element Research, Lynne Soderholm, May 2013, Argonne, United States
Conference papers
hal-01077526v1
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How to build accurate macroscopic modesls of actinide ions in aqueous solutions?
Valérie Vallet
,
Bernd Schimmelpfennig
,
Michel Masella
,
Florent Réal
,
Michael Trumm
et al.
Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo, Oct 2013, Paris, France
Conference papers
hal-01077528v1
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How to build accurate macroscopic modesls of actinide ions in aqueous solutions?
Valérie Vallet
,
Florent Réal
,
Michael Trumm
,
Bernd Schimmelpfennig
,
Michel Masella
et al.
Actinides 2013, Jul 2013, Karlsruhe, Germany
Conference papers
hal-01653966v1
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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
Conference papers
hal-02961061v1
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Corrélation électronique et relativité
Valérie Vallet
1ere réunion du GDR CORREL, Nov 2011, Toulouse, France
Conference papers
hal-02961055v1
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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
Conference papers
hal-02961046v1
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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
Conference papers
hal-02961058v1
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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
Conference papers
hal-02961023v1
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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
Conference papers
hal-02961021v1
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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
et al.
Réunion du GDR2758 ``Agrégation, fragmentation et thermodynamique de systèmes moléculaires complexes isolés'', Nov 2009, Toulouse, France
Conference papers
hal-02961018v1
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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
Conference papers
hal-00186613v1
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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
Conference papers
hal-00186617v1
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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
Conference papers
hal-00186618v1
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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
Conference papers
hal-00186614v1
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Spectroscopy and photochemistry of uranyl(VI).
Florent Réal
,
Valérie Vallet
,
Ulf Wahlgren
,
Ingmar Grenthe
International Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. pp.979-983
Conference papers
hal-00158907v1
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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
et al.
Very Heavy Metal, May 2006, Saint Chély d'Aubrac, France
Conference papers
hal-03315631v1
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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
et al.
International Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. pp.1302-1305
Conference papers
hal-00158909v1
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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
Conference papers
hal-00186619v1
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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
Conference papers
hal-02961006v1
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Ab initio EXAFS Debye-Waller factors & Spectroscopy of actinide molecules.
Valérie Vallet
COE Workshop, Nov 2006, Tokyo, Japan
Conference papers
hal-00186615v1
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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
et al.
ICCMSE 2006, Oct 2006, Chania, Greece
Conference papers
hal-00186616v1
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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
Conference papers
hal-02960999v1
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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
Conference papers
hal-02960993v1
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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
Conference papers
hal-02960986v1
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