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Valérie Vallet

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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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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

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
Journal of Chemical Physics, 2023, 158 (21), pp.214121. ⟨10.1063/5.0148064⟩
Article dans une revue hal-02933298v1
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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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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

Early Steps in the O2 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

Excited states of polonium(IV): electron correlation and spin–orbit coupling in the Po4+ free ion and in the bare and solvated [PoCl5] and [PoCl6]2- complexes

Nadiya Zhutova , Florent Réal , Eric Renault , Valérie Vallet , Rémi Maurice
Physical Chemistry Chemical Physics, 2023, 25, pp.24603-24612. ⟨10.1039/D3CP03317A⟩
Article dans une revue hal-04221261v1
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Hexanitrato complexes and hybrid double perovskites of Am3+ and Cm3+

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
Chemical Science, 2022, 13, pp.13748-13763. ⟨10.1039/D2SC04302E⟩
Article dans une revue hal-03847721v1
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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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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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Influence of the first coordination of uranyl on its luminescence properties: study of uranyl binitrate with N,N-dialkyl amide DEHiBA and water

Hanna Oher , Geoffroy Ferru , Laurent Couston , Laurence Berthon , Dominique Guillaumont
Inorganic Chemistry, 2022, 61 (2), pp.890-901. ⟨10.1021/acs.inorgchem.1c02618⟩
Article dans une revue hal-03325299v1
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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
Journal of Chemical Theory and Computation, 2022, 18 (10), pp.5992-6009. ⟨10.1021/acs.jctc.2c00499⟩
Article dans une revue hal-03666897v1

Geometries, interaction energies and bonding in [Po(H2O)n]4+ and [PoCln]4-n complexes

Nadiya Zhutova , Florent Réal , Valérie Vallet , Rémi Maurice
Physical Chemistry Chemical Physics, 2022, 24, pp.26180-26189. ⟨10.1039/d2cp04001h⟩
Article dans une revue hal-03768316v1

Revisiting the Complexation of Cm(III) with Aqueous Phosphates: What Can We Learn from the Complex Structures Using Luminescence Spectroscopy and Ab Initio Simulations?

Nina Huittinen , Isabelle Jessat , Florent Réal , Valérie Vallet , Sebastian Starke
Inorganic Chemistry, 2021, 60 (14), pp.10656-10673. ⟨10.1021/acs.inorgchem.1c01319⟩
Article dans une revue hal-03276079v1
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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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Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium(IV) by monoamide and carbamide extractants

Abdelmounaim Failali , Eléonor Acher , Valérie Vallet , Florent Réal , Dominique Guillaumont
Physical Chemistry Chemical Physics, 2021, 23, pp.2229-2237. ⟨10.1039/D0CP05363E⟩
Article dans une revue hal-03116082v1
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La radiochimie théorique comme composante essentielle de la radiochimie moléculaire

Rémi Maurice , Eléonor Acher , Nicolas Galland , André Severo Pereira Gomes , Dominique Guillaumont
L'Actualité Chimique, 2021, 460-461, pp.42-47
Article dans une revue hal-03172988v1
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Synthesis and Photoluminescence of Three Bismuth(III)-Organic Compounds Bearing Heterocyclic N-Donor Ligands

Alyssa K. Adcock , R Lee Ayscue , Leticia M. Breuer , Chloe P. Verwiel , Alexander C. Marwitz
Dalton Transactions, 2020, 49, pp.11756--11771. ⟨10.1039/d0dt02360d⟩
Article dans une revue hal-02914179v1
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Carbon-Sulfur Bond Strength in Methanesulfinate and Benzenesulfinate Ligands Directs Decomposition of Np(V) and Pu(V) Coordination Complexes

Valérie Vallet , Yu Gong , Mohammad Saab , Florent Réal , John Gibson
Dalton Transactions, 2020, 49 (10), pp.3293-3303. ⟨10.1039/d0dt00125b⟩
Article dans une revue hal-02486581v1
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Influence of Alkaline Earth Metal Ions on Structures and Luminescent Properties of NamMnUO2(CO3)3 (4-m-2n)- (M = Mg, Ca; m , n = 0–2): Time-Resolved Fluorescence Spectroscopy and Ab Initio Studies

Hanna Oher , Thomas Vercouter , Florent Réal , Chengming Shang , Pascal E Reiller
Inorganic Chemistry, 2020, 59, pp.15036-15049. ⟨10.1021/acs.inorgchem.0c01986⟩
Article dans une revue hal-02955418v1
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Investigating solvent effects on the magnetic properties of molybdate ions (MoO42-) 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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Conformational Landscape of Oxygen-Containing Naphthalene Derivatives

Manuel Goubet , Marie-Aline Martin-Drumel , Florent Réal , Valérie Vallet , Olivier Pirali
Journal of Physical Chemistry A, 2020, 124, pp.4484-4495. ⟨10.1021/acs.jpca.0c01188⟩
Article dans une revue hal-02613756v1

Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation automated engine

Eléonor Acher , Michel Masella , Valérie Vallet , Florent Réal
Physical Chemistry Chemical Physics, 2020, 22, pp.2343-2350. ⟨10.1039/C9CP04912F⟩
Article dans une revue hal-02189107v1

Cover Image, Volume 120, Issue 21

Loïc Halbert , Małgorzata Olejniczak , Valérie Vallet , André Severo Pereira Gomes
International Journal of Quantum Chemistry, 2020, 120 (21), ⟨10.1002/qua.26496⟩
Article dans une revue hal-03137139v1
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Investigation of the luminescence of [UO2X4]2- (X=Cl, Br) complexes in organic phase using time-resolved laser-induced fluorescence spectroscopy and quantum chemical simulations

Hanna Oher , Thomas Vercouter , Florent Réal , Valérie Vallet
Inorganic Chemistry, 2020, 59 (9), pp.5896-5906. ⟨10.1021/acs.inorgchem.9b03614⟩
Article dans une revue hal-02407977v1
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Ion hydration free energies and water surface potential in water nano drops: The cluster pair approximation and the proton hydration Gibbs free energy in solution

Céline Houriez , Florent Réal , Valérie Vallet , Michael Mautner , Michel Masella
Journal of Chemical Physics, 2019, 151 (17), pp.174504. ⟨10.1063/1.5109777⟩
Article dans une revue hal-02355191v1

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

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

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

Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce3+ Ions by Experiment and Theory

Patric Lindqvist-Reis , Florent Réal , Rafał Janicki , Valérie Vallet
Inorganic Chemistry, 2018, 57, pp.10111-10121. ⟨10.1021/acs.inorgchem.8b01224⟩
Article dans une revue hal-01856652v1

Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory

Yassine Bouchafra , Avijit Shee , Florent Réal , Valérie Vallet , André Severo Pereira Gomes
Physical Review Letters, 2018, 121, pp.266001. ⟨10.1103/PhysRevLett.121.266001⟩
Article dans une revue hal-01913278v1

On the Multi-Reference Nature of Plutonium Oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2

Katharina Boguslawski , Florent Réal , Paweł Tecmer , Corinne Dupperouzel , André Severo Pereira Gomes
Physical Chemistry Chemical Physics, 2017, 19, pp.4317-4329. ⟨10.1039/C6CP05429C⟩
Article dans une revue hal-01435717v1
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Facing the challenge of predicting the standard formation enthalpies of n -butyl-phosphate species with ab initio methods

Mohamad Saab , Florent Réal , Martin Šulka , Laurent Cantrel , François Virot
Journal of Chemical Physics, 2017, 146 (24), pp.244312. ⟨10.1063/1.4986953⟩
Article dans une revue hal-01494184v1

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

Organic ion association in aqueous phase and ab initio -based force fields: The case of carboxylate/ammonium salts

Celine Houriez , Valérie Vallet , Florent Réal , Michael Meot-Ner (mautner) , Michel Masella
Journal of Chemical Physics, 2017, 147, pp.161720. ⟨10.1063/1.4997996⟩
Article dans une revue hal-01579459v1

Measurement of double differential cross-section of light water at high temperature and pressure to generate S(α,β)

Vaibhav Jaiswal , Luiz Leal , Wim Haeck , Emmanuel Farhi , Yoann Calzavara
EPJ Web of Conferences, 2017, 146, pp.13006. ⟨10.1051/epjconf/201714613006⟩
Article dans une revue hal-01618681v1
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Aqueous chemistry of Ce(IV): estimations using actinide analogues

Rémi M Marsac , Florent Réal , Nidhul Lal Banik , Mathieu Pédrot , Olivier Pourret
Dalton Transactions, 2017, 46 (39), pp.13553-13561. ⟨10.1039/C7DT02251D⟩
Article dans une revue insu-01588240v1

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

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
Journal of Physical Chemistry A, 2016, 120, pp.606-614. ⟨10.1021/acs.jpca.5b11142⟩
Article dans une revue hal-01259841v1

First structural characterization of Pa(IV) in aqueous solution and quantum chemical investigations of the tetravalent actinides up to Bk(IV): the evidence of a curium break

Nidhu L Banik , Valérie Vallet , Florent Réal , Réda Mohamed Belmecheri , Bernd Schimmelpfennig
Dalton Transactions, 2016, 45, pp.453. ⟨10.1039/c5dt03560k⟩
Article dans une revue hal-01213903v1

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

Florent Réal , Andre Severo Pereira Gomes , Yansel Omar Guerrero Martínez , Nicolas Galland , Valérie Vallet
Journal of Chemical Physics, 2016, 144, pp.124513. ⟨10.1063/1.4944613⟩
Article dans une revue hal-01294362v1

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

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

Alkali-metal ion coordination in uranyl(VI) poly- peroxide complexes in solution. Part 1: the Li+, Na+ and K+ – 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
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Effective bond orders from two-step spin-orbit coupling approaches: The I2, At2 , IO+, and AtO+ case studies

Rémi Maurice , Florent Réal , Andre Severo Pereira Gomes , Valérie Vallet , Gilles F Montavon
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-peroxo complexes in solution, inorganic analogues to crown-ethers. Part 2. Complex formation in the tetramethyl ammonium-, Li+-, Na+- and K+-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

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+ ion

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

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

Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions

Florent Réal , Michael Trumm , Bernd Schimmelpfennig , Michel Masella , Valérie Vallet
Journal of Computational Chemistry, 2013, 34, pp.707-719. ⟨10.1002/jcc.23184⟩
Article dans une revue hal-00786654v1

Revisiting a many-body model for water based on a single polarizable site: From gas phase clusters to liquid and air/liquid water systems

Florent Réal , Valérie Vallet , Jean-Pierre Flament , Michel Masella
Journal of Chemical Physics, 2013, 139, pp.114502. ⟨10.1063/1.4821166⟩
Article dans une revue hal-00880354v1

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

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

Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F-, Cl-, and Br-.

Michael Trumm , Yansel Omar Guerrero Martínez , Florent Réal , Michel Masella , Valérie Vallet
Journal of Chemical Physics, 2012, 136, pp.044509. ⟨10.1063/1.3678294⟩
Article dans une revue hal-00786658v1

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

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 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 hal-00545408v1

Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent

Florent Réal , Michael Trumm , Valérie Vallet , Bernd Schimmelpfennig , Michel Masella
Journal of Physical Chemistry B, 2010, 114, pp.15913. ⟨10.1021/jp108061s⟩
Article dans une revue hal-00567307v1

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 hal-00412533v1

Ab initio theoretical study of the electronic structure of UO2+ and [UO2(CO3)3]5-

Fernando Ruiperéz , Cécile Danilo , Florent Réal , Jean-Pierre Flament , Valérie Vallet
Journal of Physical Chemistry A, 2009, 113, pp.1420. ⟨10.1021/jp809108h⟩
Article dans une revue hal-00410180v1

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

Benchmarking Electronic Structure Calculations on the Bare UO22+ ion: How Different are Single and Multireference Electron Correlation Methods?

Florent Réal , Andre Severo Pereira Gomes , Lucas Visscher , Valérie Vallet , Ephraim Eliav
Journal of Physical Chemistry A, 2009, 113, pp.12504---12511. ⟨10.1021/jp903758c⟩
Article dans une revue hal-00410184v1

Effects of the first hydration sphere and the bulk solvent on the spectra of the f^2 isoelectronic actinide compounds: U4+, NpO2+, and PuO22+

Cécile Danilo , Valérie Vallet , Jean-Pierre Flament , Ulf Wahlgren
Physical Chemistry Chemical Physics, 2009, 12, pp.1116. ⟨10.1039/b914222c⟩
Article dans une revue hal-00424902v1

Improvement of the ab initio embedded cluster method for luminescence properties of doped materials by taking into account long-range impurity induced distortions: the example of Y2O3:Bi3+

Florent Réal , Belén Ordejón , Valérie Vallet , Jean-Pierre Flament , Joël Schamps
Journal of Chemical Physics, 2009, 131, pp.194501. ⟨10.1063/1.3259048⟩
Article dans une revue hal-00433223v1

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

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 hal-00310979v1

Ground- and Excited-State Properties of the Mixed-Valence Complex [(NH3)5RuIIINCRuII(CN)5]-.

Ivan Kondov , Valérie Vallet , Haobin Wang , Michael Thoss
Journal of Physical Chemistry A, 2008, 112, pp.5467. ⟨10.1021/jp801017m⟩
Article dans une revue hal-00288441v1

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: Th4+ (5f0), Pa4+ (5f1), and U4+ (5f2)

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

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
Journal of Chemical Theory and Computation, 2008, 4, pp.569. ⟨10.1021/ct700062x⟩
Article dans une revue hal-00288439v1

Spin-orbit configuration interaction study of the electronic structure of the 5f 2 manifold of U4+ and the 5f manifold of U5+

Cécile Danilo , Valérie Vallet , Jean-Pierre Flament , Ulf Wahlgren
Journal of Chemical Physics, 2008, 128, pp.154310. ⟨10.1063/1.2888560⟩
Article dans une revue hal-00288438v1

Ab Initio Study of the Mechanism for Photoinduced Yl-Oxygen Exchange in Uranyl(VI) in Acidic Aqueous Solution

Florent Réal , Valérie Vallet , Ulf Wahlgren , Ingmar Grenthe
Journal of the American Chemical Society, 2008, 130 (35), pp.11742-11751. ⟨10.1021/ja8026407⟩
Article dans une revue hal-04218366v1

Ab initio embedded cluster study of the excitation spectrum and Stokes shifts of Y2O3 doped by Bi^3+

Florent Réal , Valérie Vallet , Jean-Pierre Flament , Joël Schamps
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 hal-00186608v1

Photoinduced multi-mode quantum dynamics of pyrrole at the 1πσ*-S0 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 hal-00186611v1

Theoretical investigation of the energies and geometries of photo-excited uranyl(VI) ion: a comparison between wave-function theory and density functional theory

Florent Réal , Valérie Vallet , Ulf Wahlgren , Christel Marian
Journal of Chemical Physics, 2007, 127, pp.214302
Article dans une revue hal-00186596v1

The 5f1 -> 6d1 luminescence spectrum of U4+ in CsGeF 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 hal-00186604v1

Comment on The water-exchange mechanism of the [UO2 (H2 O)5 ]ion revisited: the importance of a proper treatment of electron correlation [F. P. Rotzinger, Chem. Eur. J. 2007, 13, 800.]

Valérie Vallet , Ulf Wahlgren , Ingmar Grenthe
Chemistry - A European Journal, 2007, 13, pp.10294. ⟨10.1002/chem.200601890⟩
Article dans une revue hal-00186606v1

Calculation of the vibronic structure of the X 2Pi photoelectron spectra of XCN, X=F, Cl, and Br

Sabyashachi Mishra , Valérie Vallet , Leonid Poluyanov , Wolfgang Domcke
Journal of Chemical Physics, 2006, 124, pp.044317. ⟨10.1063/1.2161186⟩
Article dans une revue hal-00104994v1

Ab initio study of a Bi3+ impurity in Cs2NaYCl6 and Y2O3: comparison of perturbative and variational electron correlation methods

Florent Réal , Valérie Vallet , Jean-Pierre Flament , Joël Schamps
Journal of Chemical Physics, 2006, 125, pp.174709. ⟨10.1063/1.2361293⟩
Article dans une revue hal-00113207v1

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 hal-00104999v1

Importance of spin-orbit coupling for the assignment of the photodetachment spectra of AuX2- (X=Cl, Br, and I)

Sabyashachi Mishra , Valérie Vallet , Wolfgang Domcke
ChemPhysChem, 2006, 7, pp.723. ⟨10.1002/cphc.200500554⟩
Article dans une revue hal-00104996v1

Calculation of the vibronic structure of the photodetachment spectra of CCCl- and CCBr-

Sabyashachi Mishra , Valérie Vallet , Leonid Poluyanov , Wolfgang Domcke
Journal of Chemical Physics, 2006, 125, pp.164327. ⟨10.1063/1.2363193⟩
Article dans une revue hal-00113209v1

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

Jingriu Li , Clemens Woywod , Valérie Vallet , Christoph Meier
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 hal-00105000v1

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

Sabyashachi Mishra , Valérie Vallet , Leonid Poluyanov , Wolfgang Domcke
Journal of Chemical Physics, 2005, 123, pp.124104. ⟨10.1063/1.2018702⟩
Article dans une revue hal-00019698v1

Remarkable impact of intermode couplings on multimode vibronic dynamics: the photoelectron spectrum of CH3F

Susanta Mahapatra , Valérie Vallet , Clemens Woywod , Horst Köppel , Wolfgang Domcke
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 ^1\pi\sigma* photochemistry of phenol

Zhenggang Lan , Wolfgang Domcke , Valérie Vallet , Andrzej Sobolewski , Susanta Mahapatra
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 1\sigma\pi-S0 conical intersections

Valérie Vallet , Zhenggang Lan , Susanta Mahapatra , Andrzej Sobolewski , Wolfgang Domcke
Journal of Chemical Physics, 2005, 123, pp.144307. ⟨10.1063/1.2049250⟩
Article dans une revue hal-00104991v1

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
Journal of Chemical Physics, 2004, 121, pp.5312
Article dans une revue hal-00003399v1

Effect of ligands on Pa5+ and PaO3+ relative stabilities: A computational study

Tamara Shaaban , Valérie Vallet , Florent Réal , Rémi Maurice
53rd Journées des Actinides international conference, Apr 2024, Lille, France
Communication dans un congrès hal-04417599v1

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

Chemistry and speciation of protactinium – a theoretical study

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

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

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 Pa5+ and PaO3+ relative stabilities: A computational study

Shaaban Tamara , Valérie Vallet , Réal Florent
Webinaire du GDR SciNEE, Oct 2023, Online, France
Communication dans un congrès hal-04210673v1

Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method

Valérie Vallet , Hanna Oher , Florent Réal , André Severo Pereira Gomes , Richard E. Wilson
11th international conference on f elements, Aug 2023, Strasbourg, France
Communication dans un congrès hal-04085802v1

Effect of inorganic ligands on Pa5+ and PaO3+ relative stabilities: A computational study

Tamara Shaaban , Valérie Vallet , Florent Réal
11th international conference on f elements, Aug 2023, Strasbourg, France
Communication dans un congrès hal-04027450v1

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

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

Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method

Valérie Vallet , Hanna Oher , Florent Réal , Thomas Vercouter , André Severo Pereira Gomes
29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, United States
Communication dans un congrès hal-03630579v1

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
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
A Molecular Level Understanding of Atmospheric Aerosols (MUOAA 2022), May 2022, Los Angeles, United States
Communication dans un congrès hal-03527388v1

Exploring excited state potential energy profile and luminescence properties of f-element complexes by TRLFS and ab initio method

Valérie Vallet , Hanna Oher , Florent Réal , Thomas Vercouter , André Severo Pereira Gomes
Journées plénières 2022 du GDR EMIE, Jun 2022, Dunkerque, France
Communication dans un congrès hal-03695090v1

Apports de la modélisation théorique à la radiochimie moléculaire

Valérie Vallet , Florent Réal , André Severo Pereira Gomes , Michel Masella , François Virot
2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France
Communication dans un congrès hal-03715129v1

Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species

Loïc Halbert , Xiang Yuan , Florent Réal , Valérie Vallet , André Severo Pereira Gomes
ATAS-AnXAS, Oct 2022, Grenoble, France
Communication dans un congrès hal-03817321v1

Incorporating many-body and environment effects on luminescence and core spectroscopies

Matteo de Santis , Hanna Oher , Florent Réal , André Severo Pereira Gomes , Valérie Vallet
GDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France
Communication dans un congrès hal-03466080v1

ONIOM QM/MM investigation of the iodide oxidation by ozone on particle

Antoine Roose , Henning Finkenzeller , Florent Réal , Valérie Vallet , Céline Toubin
A Molecular Level Understanding of Atmospheric Aerosols (MUOAA 2022), May 2022, Los Angeles, United States
Communication dans un congrès hal-03514512v1

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
International Symposium on Molecular Spectroscopy, Jun 2022, Champaign, United States
Communication dans un congrès hal-03599584v1

Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species

Florent Réal , Valérie Vallet , André Severo Pereira Gomes , Sophie Kervazo , Mohamad Saab
Plutonium Futures: The Science 2022, Sep 2022, Avignon, France
Communication dans un congrès hal-03630522v1

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

Complexation of Cm(III) with aqueous phosphates at elevated temperatures: a luminescence, thermodynamic, and ab initio study

Norbert Jordan , Nina Huittinen , Isabelle Jessat , Florent Réal , Valérie Vallet
Plutonium Futures: The Science 2022, Sep 2022, Avignon, France
Communication dans un congrès hal-03630535v1

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
Journées plénières 2022 du GDR EMIE, Jun 2022, Dunkerque, France
Communication dans un congrès hal-03695101v1

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

Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species

Loïc Halbert , Xiang Yuan , Florent Réal , Valérie Vallet , André Severo Pereira Gomes
REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy
Communication dans un congrès hal-03906568v1

Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method

Valérie Vallet , Hanna Oher , Florent Réal , Thomas Vercouter , André Severo Pereira Gomes
Actinide revisited 2022, Sep 2022, Dresden, Germany
Communication dans un congrès hal-03630584v1

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
ATAS-AnXAS Workshop, Oct 2022, Grenoble, France
Communication dans un congrès hal-03701489v1

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

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

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

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

Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species

Valérie Vallet , Florent Réal , André Severo Pereira Gomes , Sophie Kervazo , Mohamad Saab
International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States
Communication dans un congrès hal-02459463v1

A combined ab initio and time-resolved laser-induced fluorescence study of uranium-ligand interactions

Hanna Oher , Thomas Vercouter , Florent Réal , Valérie Vallet
JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Nov 2020, Visioconférence, France
Communication dans un congrès hal-02984085v1

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

2020 et les premiers pas du « Cluster de recherche » OVERSEE (mOdélisation innoVante dEs aéRoSols dE radionucléidEs »

Valérie Vallet , Denis Duflot , Florent Réal , André Severo Pereira Gomes , Céline Toubin
Journée scientifique IRePSE, Nov 2020, Lille, France
Communication dans un congrès hal-03003208v1

Vision lilloise de la modélisation moléculaire de systèmes complexes environnés

Florent Réal , Denis Duflot , André Severo Pereira Gomes , Daniel Peláez , Céline Toubin
Rencontres Prospectives 2019 : "Modélisations multi-échelle", Jun 2019, Nantes, France
Communication dans un congrès hal-02486854v1

Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations

Yassine Bouchafra , Avijit Shee , Florent Réal , Valérie Vallet , André Severo Pereira Gomes
257th American Chemical Society National Meeting, American Chemical Society, Jan 2019, Orlando, United States
Communication dans un congrès hal-01980637v1

Theoretical study of Plutonium complexes with monoamides

Abdelmounaim Failali , Dominique Guillaumont , Eléonor Acher , Valérie Vallet , Florent Réal
12th European Conference on Computational Theoretical Chemistry, Sep 2019, Perugia, Italy
Communication dans un congrès hal-03145191v1

Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians

Yassine Bouchafra , Loïc Halbert , Florent Réal , Valérie Vallet , François Virot
ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway
Communication dans un congrès hal-02157296v1

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

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

Testing thermal scattering law for light water at 600 k using vesta 2.2.0 depletion calculations

Ichou Raphaëlle , Vaibhav Jaiswal , Luiz Leal , Florent Réal , Valérie Vallet
11th International conference on Nuclear Criticality Safety, ICNC 2019, Sep 2019, PARIS, France
Communication dans un congrès hal-02463773v1

Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée

Valérie Vallet , Florent Réal , André Severo Pereira Gomes
25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France
Communication dans un congrès hal-02020843v1

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

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

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
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

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

Jaiswal Vaibhav , Luiz Leal , Nicolas Leclaire , Florent Réal , Valérie Vallet
PHYTRA4 - The Fourth International Conference on Physics and Technology of Reactors and Applications, Sep 2018, Marrakech, Morocco
Communication dans un congrès hal-02377307v1

« Radiochimie théorique » : Calculs de chimie quantique et analyses de liaisons chimiques d’intérêt en radiochimie

Rémi Maurice , Florent Réal , Valérie Vallet , Jérôme Roques
JECRRC 2018 : 1ères Journées d’Etude de la Chimie sous Rayonnement et de la Radiochimie, May 2018, Strasbourg, France
Communication dans un congrès hal-01805026v1

Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure

Sophie Kervazo , Florent Réal , François Virot , André Severo Pereira Gomes , Valérie Vallet
10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland
Communication dans un congrès hal-02961202v1

Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure

Sophie Kervazo , Florent Réal , François Virot , Stefan Knecht , Andre Severo Pereira Gomes
Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France
Communication dans un congrès hal-01802451v1

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

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

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

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

A consistent molecular model to predict the behaviors of early tetravalent actinides in aqueous solution: from thorium to plutonium

Eléonor Acher , Michel Masella , Valérie Vallet , Florent Réal
16th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2017, Barcelona, Spain
Communication dans un congrès hal-01486658v1

Méthodes multi-références relativistes pour analyser les propriétés des systèmes fortement corrélés: oxydes de plutonium

Sophie Kervazo , Florent Réal , François Virot , André Severo Pereira Gomes , Valérie Vallet
Réunion plénière – Forum jeunes chercheurs du GdR de Spectroscopie Moléculaire SPECMO, PhLAM laboratory, May 2017, Lille, France
Communication dans un congrès hal-01525288v1

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

Mohamad Saab , Florent Réal , Martin Šulka , François Virot , Laurent Cantrel
The 47èmes Journées des Actinides, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wrocław, Poland, Mar 2017, Karpacz, Poland
Communication dans un congrès hal-01486181v1

Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules

Sophie Kervazo , Florent Réal , François Virot , André Severo Pereira Gomes , Valérie Vallet
REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany
Communication dans un congrès hal-01546526v1

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

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

First structural characterization of Pa(IV) in aqueous solution and quantum chemical investigations of the tetravalent actinides up to Bk(IV): the evidence of a curium break

Valérie Vallet , Nidhu L Banik , Florent Réal , Réda Mohamed Belmecheri , Bernd Schimmelpfennig
46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France
Communication dans un congrès hal-01265058v1

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
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
Image document

Measurement of double differential cross-section of light water at high temperature and pressure to generate S(α,β)

Vaibhav Jaiswal , Leal Luiz , Haeck Wim , Farhi Emmanuel , Calzavara Yoann
ND2016 International Conference on Nuclear Data for Science and Technology, OECD Nuclear Energy Agency, Sep 2016, Bruges, Belgium. pp.13006, ⟨10.1051/epjconf/201714613006⟩
Communication dans un congrès hal-01461324v1

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

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
249th ACS National Meeting, Mar 2015, Denver, United States
Communication dans un congrès hal-01218785v1

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

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

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

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

The role of spin-orbit coupling on the chemical bonding in At2 and AtO+: analysis via effective bond orders

Rémi Maurice , Florent Réal , Andre Severo Pereira Gomes , Valérie Vallet , Gilles F Montavon
WATOC 2014, Oct 2014, Santiago de Chile, Chile
Communication dans un congrès hal-01218767v1

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

Revealing the Hydration of the Cm3+ Ion With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics Simulations

Florent Réal , Michel Masella , Valérie Vallet , Yung-Jin Yu , Suntharalingam Skanthakumar
APS workshop: Combining Experiments and Theory in f-Element Research, Lynne Soderholm, May 2013, Argonne, United States
Communication dans un congrès hal-01077526v1

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

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

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

Corrélation électronique et relativité

Valérie Vallet
1ere réunion du GDR CORREL, Nov 2011, Toulouse, France
Communication dans un congrès hal-02961055v1

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

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

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

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

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

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

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
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

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

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

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

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

Valérie Vallet
COE Workshop, Nov 2006, Tokyo, Japan
Communication dans un congrès hal-00186615v1

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

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

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

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
R3C 2024, 3ème Rencontres Rayonnement Radiochimie, Jun 2024, Nîmes (France), France. , 2024
Poster de conférence hal-04471812v1

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 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 Pa5+ and PaO3+ 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
Workshop of the GDR quantum gases, Oct 2022, Lille, France. , 2022
Poster de conférence hal-03826007v1

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
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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
Goldschmidt 2021, Jul 2021, Lyon, France. , 2021
Poster de conférence hal-03145163v1

Activation of Actinyls to Generate Actinide Nitridos, which Activate CO2 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
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
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
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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

Realistic ab initio 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

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

Sophie Kervazo , Florent Réal , André Severo Pereira Gomes , Paul W. Ayers , Valérie Vallet
REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. , 2017
Poster de conférence hal-01546523v1

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

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

Relativistic correlated calculations of the thermodynamic properties of gaseous plutonium oxides

Sophie Kervazo , Florent Réal , André Severo Pereira Gomes , François Virot , Małgorzata Olejniczak
ISTCP IX 2016 Conference, Jul 2016, Grand Forks, United States. , 2016
Poster de conférence hal-01352696v1

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

Effective bond orders from spin-orbit configuration interaction approaches

Rémi Maurice , Florent Réal , André Severo Pereira Gomes , Valérie Vallet , Gilles F Montavon
New Frontiers of Relativistic Quantum Chemistry, Jun 2015, Pékin, China
Poster de conférence in2p3-01154147v1

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

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

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

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
11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics (REHE-2014), Sep 2014, Smolenice, Slovakia. , 2014
Poster de conférence hal-01653983v1

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

Nidhu L Banik , C. Marquardt , M. Altmaier , C. Walter , Jorg Rothe
Actinides 2013, Jul 2013, Karlsruhe, Germany. , 2013
Poster de conférence hal-01077532v1

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
International Meeting on Atomic and Molecular Physics and Chemistry, Jul 2013, Lille, France. , 2013
Poster de conférence hal-01273530v1

Electronic structure investigation of the evanescent AtO+ 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

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
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
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
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