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Number of documents

194


Journal articles79 documents

  • Abdelmounaim Failali, Eléonor Acher, Valérie Vallet, Florent Réal, Dominique Guillaumont. Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium(IV) by monoamide and carbamide extractants. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23, pp.2229-2237. ⟨10.1039/D0CP05363E⟩. ⟨hal-03116082⟩
  • R. Lee Ayscue, Valérie Vallet, Jeffery Bertke, Florent Réal, Karah Knope. Structure–Property Relationships in Photoluminescent Bismuth Halide Organic Hybrid Materials. Inorganic Chemistry, American Chemical Society, 2021, 60 (13), pp.9727--9744. ⟨10.1021/acs.inorgchem.1c01025⟩. ⟨hal-03262995⟩
  • Nina Huittinen, Isabelle Jessat, Florent Réal, Valérie Vallet, Sebastian Starke, et al.. Revisiting the Complexation of Cm(III) with Aqueous Phosphates: What Can We Learn from the Complex Structures Using Luminescence Spectroscopy and Ab Initio Simulations?. Inorganic Chemistry, American Chemical Society, 2021, 60 (14), pp.10656-10673. ⟨10.1021/acs.inorgchem.1c01319⟩. ⟨hal-03276079⟩
  • Faoulat Miradji, Souvi Sidi, Laurent Cantrel, Florent Louis, Valérie Vallet. Reactivity of Ru oxides with air radiolysis products investigated by theoretical calculations. Journal of Nuclear Materials, Elsevier, 2021, 558, pp.153395. ⟨10.1016/j.jnucmat.2021.153395⟩. ⟨hal-03280305⟩
  • Rémi Maurice, Eléonor Acher, Nicolas Galland, André Severo Pereira Gomes, Dominique Guillaumont, et al.. La radiochimie théorique comme composante essentielle de la radiochimie moléculaire : : De l’interprétation à la prédiction des expériences. L'Actualité Chimique, Société chimique de France, 2021, 460-461, pp.42-47. ⟨hal-03172988⟩
  • Manuel Goubet, Marie-Aline Martin-Drumel, Florent Réal, Valérie Vallet, Olivier Pirali. Conformational Landscape of Oxygen-Containing Naphthalene Derivatives. Journal of Physical Chemistry A, American Chemical Society, 2020, 124, pp.4484-4495. ⟨10.1021/acs.jpca.0c01188⟩. ⟨hal-02613756⟩
  • Valérie Vallet, Yu Gong, Mohammad Saab, Florent Réal, John Gibson. Carbon-Sulfur Bond Strength in Methanesulfinate and Benzenesulfinate Ligands Directs Decomposition of Np(V) and Pu(V) Coordination Complexes. Dalton Transactions, Royal Society of Chemistry, 2020, 49 (10), pp.3293-3303. ⟨10.1039/d0dt00125b⟩. ⟨hal-02486581⟩
  • Eléonor Acher, Michel Masella, Valérie Vallet, Florent Réal. Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation automated engine. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22, pp.2343-2350. ⟨10.1039/C9CP04912F⟩. ⟨hal-02189107⟩
  • Loïc Halbert, Małgorzata Olejniczak, Valérie Vallet, André Severo Pereira Gomes. Investigating solvent effects on the magnetic properties of molybdate ions (MoO42-) with relativistic embedding. International Journal of Quantum Chemistry, Wiley, 2020, pp.e26207. ⟨10.1002/qua.26207⟩. ⟨hal-02413336⟩
  • Loïc Halbert, Małgorzata Olejniczak, Valérie Vallet, André Severo Pereira Gomes. Cover Image, Volume 120, Issue 21. International Journal of Quantum Chemistry, Wiley, 2020, 120 (21), ⟨10.1002/qua.26496⟩. ⟨hal-03137139⟩
  • Alyssa Adcock, R Lee Ayscue, Leticia Breuer, Chloe Verwiel, Alexander Marwitz, et al.. Synthesis and Photoluminescence of Three Bismuth(III)-Organic Compounds Bearing Heterocyclic N-Donor Ligands. Dalton Transactions, Royal Society of Chemistry, 2020, 49, pp.11756--11771. ⟨10.1039/d0dt02360d⟩. ⟨hal-02914179⟩
  • Hanna Oher, Thomas Vercouter, Florent Réal, Valérie Vallet. 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. Inorganic Chemistry, American Chemical Society, 2020, 59 (9), pp.5896-5906. ⟨10.1021/acs.inorgchem.9b03614⟩. ⟨hal-02407977⟩
  • Hanna Oher, Thomas Vercouter, Florent Réal, Chengming Shang, Pascal Reiller, et al.. 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. Inorganic Chemistry, American Chemical Society, 2020, 59, pp.15036-15049. ⟨10.1021/acs.inorgchem.0c01986⟩. ⟨hal-02955418⟩
  • Florent Réal, Valérie Vallet, Michel Masella. Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and cabroxylates in aqueous environment. Journal of Computational Chemistry, Wiley, 2019, 49, pp.1209-1218. ⟨10.1002/jcc.25779⟩. ⟨hal-01987259⟩
  • Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot, Valérie Vallet. Accurate Predictions of Volatile Plutonium Thermodynamic Properties. Inorganic Chemistry, American Chemical Society, 2019, 58, pp.14507-14521. ⟨10.1021/acs.inorgchem.9b02096⟩. ⟨hal-02151801⟩
  • Céline Houriez, Florent Réal, Valérie Vallet, Michael Mautner, Michel Masella. 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. Journal of Chemical Physics, American Institute of Physics, 2019, 151 (17), pp.174504. ⟨10.1063/1.5109777⟩. ⟨hal-02355191⟩
  • Richard Wilson, Stéphanie de Sio, Valérie Vallet. Protactinium and the intersection of actinide and transition metal chemistry. Nature Communications, Nature Publishing Group, 2018, 9 (1), pp.622. ⟨10.1038/s41467-018-02972-z⟩. ⟨hal-01706968⟩
  • Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory. Physical Review Letters, American Physical Society, 2018, 121, pp.266001. ⟨10.1103/PhysRevLett.121.266001⟩. ⟨hal-01913278⟩
  • Patric Lindqvist-Reis, Florent Réal, Rafał Janicki, Valérie Vallet. Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce3+ Ions by Experiment and Theory. Inorganic Chemistry, American Chemical Society, 2018, 57, pp.10111-10121. ⟨10.1021/acs.inorgchem.8b01224⟩. ⟨hal-01856652⟩
  • Celine Houriez, Valérie Vallet, Florent Réal, Michael Meot-Ner (mautner), Michel Masella. Organic ion association in aqueous phase and ab initio -based force fields: The case of carboxylate/ammonium salts. Journal of Chemical Physics, American Institute of Physics, 2017, 147, pp.161720. ⟨10.1063/1.4997996⟩. ⟨hal-01579459⟩
  • Vaibhav Jaiswal, Luiz Leal, Wim Haeck, Emmanuel Farhi, Yoann Calzavara, et al.. Measurement of double differential cross-section of light water at high temperature and pressure to generate S(α,β). EPJ Web of Conferences, EDP Sciences, 2017, 146, pp.13006. ⟨10.1051/epjconf/201714613006⟩. ⟨hal-01618681⟩
  • Katharina Boguslawski, Florent Réal, Paweł Tecmer, Corinne Dupperouzel, André Severo Pereira Gomes, et al.. On the Multi-Reference Nature of Plutonium Oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19, pp.4317-4329. ⟨10.1039/C6CP05429C⟩. ⟨hal-01435717⟩
  • Mohamad Saab, Florent Réal, Martin Šulka, Laurent Cantrel, François Virot, et al.. Facing the challenge of predicting the standard formation enthalpies of n -butyl-phosphate species with ab initio methods. Journal of Chemical Physics, American Institute of Physics, 2017, 146 (24), pp.244312. ⟨10.1063/1.4986953⟩. ⟨hal-01494184⟩
  • Valérie Vallet, Ingmar Grenthe. Structure and Bonding in Uranyl(VI) Peroxide and Crown Ether Complexes; Comparison of Quantum Chemical and Experimental Data. Inorganic Chemistry, American Chemical Society, 2017, 56, pp.15231-15240. ⟨10.1021/acs.inorgchem.7b02584⟩. ⟨hal-01654870⟩
  • Suntharalingam Skanthakumar, Geng Bang Jin, Jian Lin, Valérie Vallet, Lynne Soderholm. Linking Solution Structures and Energetics: Thorium Nitrate Complexes. Journal of Physical Chemistry B, American Chemical Society, 2017, 121 (36), pp.8577 - 8584. ⟨10.1021/acs.jpcb.7b06567⟩. ⟨hal-01591662⟩
  • Rémi Marsac, Florent Réal, Nidhul Lal Banik, Mathieu Pédrot, Olivier Pourret, et al.. Aqueous chemistry of Ce(IV): estimations using actinide analogues. Dalton Transactions, Royal Society of Chemistry, 2017, 46 (39), pp.13553-13561. ⟨10.1039/C7DT02251D⟩. ⟨insu-01588240⟩
  • Nidhu L Banik, Valérie Vallet, Florent Réal, Réda Belmecheri, Bernd Schimmelpfennig, et al.. 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. Dalton Transactions, Royal Society of Chemistry, 2016, 45, pp.453. ⟨10.1039/c5dt03560k⟩. ⟨hal-01213903⟩
  • Richard Wilson, Stéphanie de Sio, Valérie Vallet. Structural and Electronic Properties of Nb(V), Ta(V), and Pa(V) Fluoride Complexes:The Influence of Relativistic Effects on the Group V Elements. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2016, 35, pp.5467-5476. ⟨10.1002/ejic.201600981⟩. ⟨hal-01374396⟩
  • Faoulat Miradji, François Virot, Sidi Souvi, Laurent Cantrel, Florent Louis, et al.. Thermochemistry of Ruthenium Oxyhydroxide Species and Their Impact on Volatile Speciations in Severe Nuclear Accident Conditions. Journal of Physical Chemistry A, American Chemical Society, 2016, 120, pp.606-614. ⟨10.1021/acs.jpca.5b11142⟩. ⟨hal-01259841⟩
  • Florent Réal, Andre Severo Pereira Gomes, Yansel Omar Guerrero Martínez, Nicolas Galland, Valérie Vallet, et al.. 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-?. Journal of Chemical Physics, American Institute of Physics, 2016, 144, pp.124513. ⟨10.1063/1.4944613⟩. ⟨hal-01294362⟩
  • Pier Luigi Zanonato, Zoltan Szabó, Valérie Vallet, Ingmar Grenthe, Plinio Di Bernardo. 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. Dalton Transactions, Royal Society of Chemistry, 2015, 44, pp.16565-16572. ⟨10.1039/C5DT01710F⟩. ⟨hal-01211146⟩
  • Valérie Vallet, Michel Masella. Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium–water hydrogen bonds strong?. Chemical Physics Letters, Elsevier, 2015, 618, pp.168-173. ⟨10.1016/j.cplett.2014.11.005⟩. ⟨hal-01185327⟩
  • Faoulat Miradji, Sidi Souvi, Laurent Cantrel, Florent Louis, Valérie Vallet. Thermodynamic Properties of Gaseous Ruthenium Species. Journal of Physical Chemistry A, American Chemical Society, 2015, 119, pp.4961--4971. ⟨10.1021/acs.jpca.5b01645⟩. ⟨hal-01154795⟩
  • Pier Luigi Zanonato, Plinio Di Bernardo, Valérie Vallet, Zoltan Szabó, Ingmar Grenthe. Alkali-metal ion coordination in uranyl(VI) poly- peroxide complexes in solution. Part 1: the Li+, Na+ and K+ – peroxide–hydroxide systems. Dalton Transactions, Royal Society of Chemistry, 2015, 44, pp.1549. ⟨10.1039/C4DT02104E⟩. ⟨hal-01077524⟩
  • Gong Yo, Valérie Vallet, Maria del Carmen Michelini, Daniel Rios, John K. Gibson. Activation of Gas-Phase Uranyl: From an Oxo to a Nitrido Complex. Journal of Physical Chemistry A, American Chemical Society, 2014, 118, pp.325. ⟨10.1021/jp4113798⟩. ⟨hal-01077520⟩
  • Martin Šulka, Valérie Vallet, Laurent Cantrel. Theoretical Study of Plutonium(IV) Complexes Formed within the PUREX Process: A Proposal of a Plutonium Surrogate in Fire Conditions. Journal of Physical Chemistry A, American Chemical Society, 2014, 118, pp.10073-10080. ⟨10.1021/jp507684f⟩. ⟨hal-01077523⟩
  • Andre Severo Pereira Gomes, Florent Réal, Renzo Cimiraglia, Valérie Vallet, Celestino Angeli, et al.. Electronic structure investigation of the evanescent AtO+ ion. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16, pp.9238. ⟨10.1039/C3CP55294B⟩. ⟨hal-01077517⟩
  • Valérie Vallet, Ingmar Grenthe. 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.. Solvent Extraction and Ion Exchange, Taylor & Francis, 2013, 31, pp.358-369. ⟨10.1080/07366299.2013.800403⟩. ⟨hal-00880356⟩
  • Florent Réal, Michael Trumm, Bernd Schimmelpfennig, Michel Masella, Valérie Vallet. Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions. Journal of Computational Chemistry, Wiley, 2013, 34, pp.707-719. ⟨10.1002/jcc.23184⟩. ⟨hal-00786654⟩
  • Florent Réal, Valérie Vallet, Jean-Pierre Flament, Michel Masella. Revisiting a many-body model for water based on a single polarizable site: From gas phase clusters to liquid and air/liquid water systems. Journal of Chemical Physics, American Institute of Physics, 2013, 139, pp.114502. ⟨10.1063/1.4821166⟩. ⟨hal-00880354⟩
  • Andre Severo Pereira Gomes, Christoph R Jacob, Florent Réal, Lucas Visscher, Valérie Vallet. Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (36), pp.15153-62. ⟨10.1039/c3cp52090k⟩. ⟨hal-00873298⟩
  • Valérie Vallet, Ulf Wahlgren, Ingmar Grenthe. Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods.. Journal of Physical Chemistry A, American Chemical Society, 2012, 116, pp.12373-80. ⟨hal-00786656⟩
  • Michael Trumm, Yansel Omar Guerrero Martínez, Florent Réal, Michel Masella, Valérie Vallet, et al.. 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-.. Journal of Chemical Physics, American Institute of Physics, 2012, 136, pp.044509. ⟨10.1063/1.3678294⟩. ⟨hal-00786658⟩
  • Valérie Vallet, Zoltan Szabó, Ingmar Grenthe. 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. Dalton, 2011, 40, pp.3154--3165. ⟨10.1039/c0dt01490g⟩. ⟨hal-00755043⟩
  • Florent Réal, Michael Trumm, Valérie Vallet, Bernd Schimmelpfennig, Michel Masella, et al.. Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent. Journal of Physical Chemistry B, American Chemical Society, 2010, 114, pp.15913. ⟨10.1021/jp108061s⟩. ⟨hal-00567307⟩
  • Zoltan Szabó, Valérie Vallet, Ingmar Grenthe. 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. Dalton Transactions, Royal Society of Chemistry, 2010, 39, pp.10944-10952. ⟨10.1039/c0dt00314j⟩. ⟨hal-00545414⟩
  • Valérie Vallet, Andreas Fischer, Zoltan Szabó, Ingmar Grenthe. The structure and bonding of Y, Eu, U, Am and Cm complexes as studied by quantum chemical methods and X-ray crystallography. Dalton Transactions, Royal Society of Chemistry, 2010, 39, pp.7666-7672. ⟨10.1039/b926508b⟩. ⟨hal-00545408⟩
  • Cécile Danilo, Valérie Vallet, Jean-Pierre Flament, Ulf Wahlgren. Effects of the first hydration sphere and the bulk solvent on the spectra of the f^2 isoelectronic actinide compounds: U4+, NpO2+, and PuO22+. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 12, pp.1116. ⟨10.1039/b914222c⟩. ⟨hal-00424902⟩
  • Fernando Ruiperéz, Cécile Danilo, Florent Réal, Jean-Pierre Flament, Valérie Vallet, et al.. Ab initio theoretical study of the electronic structure of UO2+ and [UO2(CO3)3]5-. Journal of Physical Chemistry A, American Chemical Society, 2009, 113, pp.1420. ⟨10.1021/jp809108h⟩. ⟨hal-00410180⟩
  • Anna Weigand, Xiaoyan Cao, Valérie Vallet, Jean-Pierre Flament, Michael Dolg. 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+. Journal of Physical Chemistry A, American Chemical Society, 2009, 113, pp.11509-11516. ⟨10.1021/jp902693b⟩. ⟨hal-00410183⟩
  • Pernilla Wåhlin, Valérie Vallet, Ulf Wahlgren, Ingmar Grenthe. The Water Exchange Mechanism in the First Excited State of Hydrated Uranyl(VI). Inorganic Chemistry, American Chemical Society, 2009, 48, pp.11310. ⟨10.1021/ic9017689⟩. ⟨hal-00424940⟩
  • Florent Réal, Andre Severo Pereira Gomes, Lucas Visscher, Valérie Vallet, Ephraim Eliav. Benchmarking Electronic Structure Calculations on the Bare UO22+ ion: How Different are Single and Multireference Electron Correlation Methods?. Journal of Physical Chemistry A, American Chemical Society, 2009, 113, pp.12504---12511. ⟨10.1021/jp903758c⟩. ⟨hal-00410184⟩
  • Florent Réal, Belén Ordejón, Valérie Vallet, Jean-Pierre Flament, Joël Schamps. 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+. Journal of Chemical Physics, American Institute of Physics, 2009, 131, pp.194501. ⟨10.1063/1.3259048⟩. ⟨hal-00433223⟩
  • Pernilla Wåhlin, Bernd Schimmelpfennig, Ulf Wahlgren, Ingmar Grenthe, Valérie Vallet. 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. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2009, 127, pp.377. ⟨10.1007/s00214-009-0627-8⟩. ⟨hal-00412533⟩
  • Ivan Kondov, Valérie Vallet, Haobin Wang, Michael Thoss. Ground- and Excited-State Properties of the Mixed-Valence Complex [(NH3)5RuIIINCRuII(CN)5]-.. Journal of Physical Chemistry A, American Chemical Society, 2008, 112, pp.5467. ⟨10.1021/jp801017m⟩. ⟨hal-00288441⟩
  • Clemens Woywod, Valérie Vallet, Jingriu Li, Andreas Görling. Energetics of the all-trans - 13-cis isomerization of the retinal chromophore of bacteriorhodopsin: Electronic structure calculations for a simple model system. AIP Conference Proceedings, American Institute of Physics, 2008, 1080, pp.157. ⟨hal-00346631⟩
  • Cécile Danilo, Valérie Vallet, Jean-Pierre Flament, Ulf Wahlgren. Spin-orbit configuration interaction study of the electronic structure of the 5f 2 manifold of U4+ and the 5f manifold of U5+. Journal of Chemical Physics, American Institute of Physics, 2008, 128, pp.154310. ⟨10.1063/1.2888560⟩. ⟨hal-00288438⟩
  • Pernilla Wåhlin, Cécile Danilo, Valérie Vallet, Florent Réal, Jean-Pierre Flament, et al.. 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. Journal of Chemical Theory and Computation, American Chemical Society, 2008, 4, pp.569. ⟨10.1021/ct700062x⟩. ⟨hal-00288439⟩
  • Florent Réal, Valérie Vallet, Ulf Wahlgren, Ingmar Grenthe. Ab initio study of the mechanism for photoinduced yl-oxygen exchange in uranyl(VI) in acidic aqueous solution.. Journal of the American Chemical Society, American Chemical Society, 2008, 130, pp.11742-11751. ⟨10.1021/ja8026407⟩. ⟨hal-00310979⟩
  • Florent Réal, Valérie Vallet, Carine Clavaguéra, Jean-Pierre Dognon. In silico prediction of atomic static electric dipole polarizabilities of the early tetravalent actinide ions: Th4+ (5f0), Pa4+ (5f1), and U4+ (5f2). Physical Review A, American Physical Society, 2008, 78, pp.052502. ⟨10.1103/PhysRevA.78.052502⟩. ⟨hal-00330029⟩
  • Valérie Vallet, Ulf Wahlgren, Ingmar Grenthe. 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.]. Chemistry - A European Journal, Wiley-VCH Verlag, 2007, 13, pp.10294. ⟨10.1002/chem.200601890⟩. ⟨hal-00186606⟩
  • Zhenggang Lan, Arnaud Dupays, Valérie Vallet, Susanta Mahapatra, Wolfgang Domcke. Photoinduced multi-mode quantum dynamics of pyrrole at the 1πσ*-S0 conical intersections. Journal of Photochemistry and Photobiology A: Chemistry, Elsevier, 2007, 190, pp.177. ⟨10.1016/j.jphotochem.2007.01.018⟩. ⟨hal-00186611⟩
  • Florent Réal, Valérie Vallet, Jean-Pierre Flament, Joël Schamps. Ab initio embedded cluster study of the excitation spectrum and Stokes shifts of Y2O3 doped by Bi^3+. Journal of Chemical Physics, American Institute of Physics, 2007, 127, pp.104705. ⟨10.1063/1.2768532⟩. ⟨hal-00175621⟩
  • Belén Ordejón, Valérie Vallet, Jean-Pierre Flament, Luis Seijo, Zoila Barandiarán. The 5f1 -> 6d1 luminescence spectrum of U4+ in CsGeF crystals. A quantum chemical study.. Journal of Luminescence, Elsevier, 2007, 126, pp.779. ⟨10.1016/j.jlumin.2006.11.015⟩. ⟨hal-00186604⟩
  • Florent Réal, Valérie Vallet, Ulf Wahlgren, Christel Marian. Theoretical investigation of the energies and geometries of photo-excited uranyl(VI) ion: a comparison between wave-function theory and density functional theory. Journal of Chemical Physics, American Institute of Physics, 2007, 127, pp.214302. ⟨hal-00186596⟩
  • Valérie Vallet, Ingmar Grenthe. On the structure and coordination of uranyl(VI) sulfate complexes in aqueous solution. Comptes Rendus. Chimie, Académie des sciences (Paris), 2007, 10, pp.905. ⟨10.1016/j.crci.2007.03.004⟩. ⟨hal-00186608⟩
  • Florent Réal, Valérie Vallet, Jean-Pierre Flament, Joël Schamps. Ab initio study of a Bi^3+ impurity in Cs2NaYCl6 and Y2O3: comparison of perturbative and variational electron correlation methods. Journal of Chemical Physics, American Institute of Physics, 2006, 125, pp.174709. ⟨10.1063/1.2361293⟩. ⟨hal-00113207⟩
  • Sabyashachi Mishra, Valérie Vallet, Leonid Poluyanov, Wolfgang Domcke. Calculation of the vibronic structure of the X 2? photoelectron spectra of XCN, X = F, Cl, Br.. Journal of Chemical Physics, American Institute of Physics, 2006, 124, pp.44317. ⟨10.1063/1.2161186⟩. ⟨hal-00019697⟩
  • Sabyashachi Mishra, Valérie Vallet, Leonid Poluyanov, Wolfgang Domcke. Calculation of the vibronic structure of the photodetachment spectra of CCCl- and CCBr-. Journal of Chemical Physics, American Institute of Physics, 2006, 125, pp.164327. ⟨10.1063/1.2363193⟩. ⟨hal-00113209⟩
  • Sabyashachi Mishra, Valérie Vallet, Leonid Poluyanov, Wolfgang Domcke. Calculation of the vibronic structure of the X 2Pi photoelectron spectra of XCN, X=F, Cl, and Br. Journal of Chemical Physics, American Institute of Physics, 2006, 124, pp.044317. ⟨10.1063/1.2161186⟩. ⟨hal-00104994⟩
  • Jingriu Li, Clemens Woywod, Valérie Vallet, Christoph Meier. Investigation of the dynamics of two coupled oscillators with mixed quantum-classical methods. Journal of Chemical Physics, American Institute of Physics, 2006, 124, pp.184105. ⟨10.1063/1.2196408⟩. ⟨hal-00104993⟩
  • Sabyashachi Mishra, Valérie Vallet, Wolfgang Domcke. Importance of spin-orbit coupling for the assignment of the photodetachment spectra of AuX2- (X=Cl, Br, and I). ChemPhysChem, Wiley-VCH Verlag, 2006, 7, pp.723. ⟨10.1002/cphc.200500554⟩. ⟨hal-00104996⟩
  • Valérie Vallet, Peter Macak, Ulf Wahlgren, Ingmar Grenthe. Actinide Chemistry in Solution, Quantum Chemical Methods and Models. Theoretica Chimica Acta, 2006, 115, pp.140-160. ⟨10.1007/s00214-005-0051-7⟩. ⟨hal-00104999⟩
  • Zoltan Szabó, Valérie Vallet, Takashi Toraishi, Ingmar Grenthe. Solution coordination chemistry of actinides: Thermodynamics, structure and reaction mechanisms. Coordination Chemistry Reviews, Elsevier, 2006, 250, pp.784-815. ⟨10.1016/j.ccr.2005.10.005⟩. ⟨hal-00105000⟩
  • Sabyashachi Mishra, Valérie Vallet, Leonid Poluyanov, Wolfgang Domcke. Spectroscopic effects of first-order relativistic vibronic coupling in linear triatomic molecules.. Journal of Chemical Physics, American Institute of Physics, 2005, 123, pp.124104. ⟨10.1063/1.2018702⟩. ⟨hal-00019698⟩
  • Valérie Vallet, Zhenggang Lan, Susanta Mahapatra, Andrzej Sobolewski, Wolfgang Domcke. Photochemistry of pyrrole: Time-dependent quantum wave-packet description of the dynamics at the 1\sigma\pi-S0 conical intersections. Journal of Chemical Physics, American Institute of Physics, 2005, 123, pp.144307. ⟨10.1063/1.2049250⟩. ⟨hal-00104991⟩
  • Zhenggang Lan, Wolfgang Domcke, Valérie Vallet, Andrzej Sobolewski, Susanta Mahapatra. Time-dependent quantum wave-packet description of the ^1\pi\sigma* photochemistry of phenol. Journal of Chemical Physics, American Institute of Physics, 2005, 122, pp.224315. ⟨10.1063/1.1906218⟩. ⟨hal-00105001⟩
  • Susanta Mahapatra, Valérie Vallet, Clemens Woywod, Horst Köppel, Wolfgang Domcke. Remarkable impact of intermode couplings on multimode vibronic dynamics: the photoelectron spectrum of CH3F. Journal of Chemical Physics, American Institute of Physics, 2005, 123, pp.231103. ⟨10.1063/1.2140739⟩. ⟨hal-00104992⟩
  • Colin Marsden, Carine Clavaguéra-Sarrio, Valérie Vallet, Daniel Maynau. 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. Journal of Chemical Physics, American Institute of Physics, 2004, 121, pp.5312. ⟨hal-00003399⟩

Conference papers81 documents

  • Matteo de Santis, Hanna Oher, Florent Réal, André Severo Pereira Gomes, Valérie Vallet. Incorporating many-body and environment effects on core and luminescence properties. GDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France. ⟨hal-03466080⟩
  • Abdelmounaim Failali, Dominique Guillaumont, Eléonor Acher, Valérie Vallet, Florent Réal. Insights from quantum chemical calculations into into inner and outer-sphare complexation of plutonium(IV) by monoamide and carbamide extractants. JdA-2021: 50èmes Journées des Actinides, Mar 2021, Rennes, France. ⟨hal-03145196⟩
  • André Severo Pereira Gomes, Valérie Vallet, Florent Réal, Lucas Visscher, Christoph R. Jacob. Electronic structure of actinide systems from relativistic correlated and quantum embedding approaches. Topical meeting on Condensed-Matter Chemistry on Actinides: The Kumatori meeting 2021, Feb 2021, Kyoto, Japan. ⟨hal-03132192⟩
  • Valérie Vallet, Florent Réal, André Severo Pereira Gomes, Sophie Kervazo, Mohamad Saab, et al.. Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species. International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States. ⟨hal-02459463⟩
  • Hanna Oher, Valérie Vallet, Thomas Vercouter, Florent Réal. Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio methods. International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States. ⟨hal-02460075⟩
  • André Severo Pereira Gomes, Valérie Vallet, Florent Réal, Loïc Halbert. Relativistic equation of motion coupled cluster theory. Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France. ⟨hal-02434413⟩
  • Valérie Vallet, Denis Duflot, Florent Réal, André Severo Pereira Gomes, Céline Toubin, et al.. 2020 et les premiers pas du « Cluster de recherche » OVERSEE (mOdélisation innoVante dEs aéRoSols dE radionucléidEs ». Journée scientifique IRePSE, Nov 2020, Lille, France. ⟨hal-03003208⟩
  • Hanna Oher, Thomas Vercouter, Florent Réal, Valérie Vallet. A combined ab initio and time-resolved laser-induced fluorescence study of uranium-ligand interactions. JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Nov 2020, Visioconférence, France. ⟨hal-02984085⟩
  • Abdelmounaim Failali, Dominique Guillaumont, Eléonor Acher, Valérie Vallet, Florent Réal. Theoretical study of Plutonium complexes with monoamides. 12th European Conference on Computational Theoretical Chemistry, Sep 2019, Perugia, Italy. ⟨hal-03145191⟩
  • Hanna Oher, Florent Réal, Valérie Vallet, Thomas Vercouter. Exploring excited state potential energy profile and luminescence properties of uranyl complexes by TRLFS and ab initio methods. 49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy. ⟨hal-02084017⟩
  • Florent Réal, Eléonor Acher, Michel Masella, Valérie Vallet. Modélisation réaliste de la spectroscopie électronique du Pa(IV) en solution aqueuse. 25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France. ⟨hal-02142438⟩
  • Valérie Vallet, Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot. Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic Properties. Computation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France. ⟨hal-02166496⟩
  • Yassine Bouchafra, Loïc Halbert, Florent Réal, Valérie Vallet, François Virot, et al.. Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians. ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway. ⟨hal-02157296⟩
  • François Virot, Mohamad Saab, Florent Réal, Valérie Vallet, Marc Philippe. ALAMBIC, a simulation tool to assess the red-oils hazards in reprocessing facilities. 49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy. ⟨hal-02083968⟩
  • Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations. 257th American Chemical Society National Meeting, American Chemical Society, Jan 2019, Orlando, United States. ⟨hal-01980637⟩
  • Florent Réal, Denis Duflot, André Severo Pereira Gomes, Daniel Peláez, Céline Toubin, et al.. Vision lilloise de la modélisation moléculaire de systèmes complexes environnés. Rencontres Prospectives 2019 : "Modélisations multi-échelle", Jun 2019, Nantes, France. ⟨hal-02486854⟩
  • Valérie Vallet, Florent Réal, André Severo Pereira Gomes. Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée. 25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France. ⟨hal-02020843⟩
  • Valérie Vallet, Florent Réal, André Severo Pereira Gomes. Caractérisation des Radioéléments par Modélisation Moléculaire. COLLOQUE MÉTALLO-MIX -- Les éléments métalliques : un trait d’union entre les sciences, CNRS MITI, Oct 2019, Paris, France. ⟨hal-02305367⟩
  • Jaiswal Vaibhav, Luiz Leal, Nicolas Leclaire, Florent Réal, Valérie Vallet. Evaluation of thermal scattering law for light water based on new time-of-flight measurements at the Institute Laue-Langevin (ILL). PHYTRA4 - The Fourth International Conference on Physics and Technology of Reactors and Applications, Sep 2018, Marrakech, Morocco. ⟨hal-02377307⟩
  • Florent Réal, Eléonor Acher, Michel Masella, Valérie Vallet. Quantum and classical approaches to probe the structural, dynamical and hydration properties of tetravalent actinide elements. 255th ACS National Meeting, Mar 2018, New Orleans, United States. ⟨halshs-01742367⟩
  • Loïc Halbert, Małgorzata Olejniczak, Valérie Vallet, Andre Severo Pereira Gomes. Solvent effects on NMR shielding of MoO42- via relativistic Frozen Density Embedding. 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France. ⟨hal-01790488⟩
  • Shanna L. Estes, Suntharalingam Skanthakumar, Mark R. Antonio, Valérie Vallet, Lynne Soderholm. The unusual solution behavior of ceric ammonium nitrate (CAN). 10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland. ⟨hal-01806872⟩
  • Sophie Kervazo, Florent Réal, François Virot, Stefan Knecht, Andre Severo Pereira Gomes, et al.. Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure. Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France. ⟨hal-01802451⟩
  • Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet, Andre Severo Pereira Gomes. Predicting solvent effects on the photoelectron spectra of halide ions with WFT-in-DFT embedding. 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France. ⟨hal-01790489⟩
  • Florent Réal, Eléonor Acher, Michel Masella, Valérie Vallet. Realistic ab initio spectroscopy of f elements in aqueous solution. 4th International Workshop on Advanced Techniques in Actinide Spectroscopy, Nov 2018, Nice, France. ⟨hal-01986303⟩
  • Valérie Vallet, Shanna L. Estes, Mark R. Antonio, Suntharalingam Skanthakumar, Lynne Soderholm. Probing the bonding in dimers of tetravalent Cerium and actinide homologues. 255th ACS National Meeting, American Chemical Society, Mar 2018, New Orleans, United States. ⟨hal-01742365⟩
  • Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure. 10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland. ⟨hal-02961202⟩
  • Florent Réal, Valérie Vallet, Yassine Bouchafra, André Severo Pereira Gomes. Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations. Journée de la solvatation, Oct 2018, Lille, France. ⟨hal-03315753⟩
  • Eléonor Acher, Michel Masella, Valérie Vallet, Florent Réal. Probing the properties of the tetravalent actinide series in aqueous phase from atomistic simulations. 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France. ⟨hal-01790490⟩
  • Rémi Maurice, Florent Réal, Valérie Vallet, Jérôme Roques. « Radiochimie théorique » : Calculs de chimie quantique et analyses de liaisons chimiques d’intérêt en radiochimie. JECRRC 2018 : 1ères Journées d’Etude de la Chimie sous Rayonnement et de la Radiochimie, May 2018, Strasbourg, France. ⟨hal-01805026⟩
  • Valérie Vallet. Probing the bonding in dimers of tetravalent Cerium and actinide homologues. 28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. ⟨hal-03315715⟩
  • Eléonor Acher, Michel Masella, Valérie Vallet, Florent Réal. A consistent molecular model to predict the behaviors of early tetravalent actinides in aqueous solution: from thorium to plutonium. 16th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2017, Barcelona, Spain. ⟨hal-01486658⟩
  • Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules. AVS 64th International Symposium, Oct 2017, Tampa, Florida, United States. ⟨hal-02961175⟩
  • Richard Wilson, Valérie Vallet. Periodicity and the Chemistry of Protactinium. 28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. ⟨hal-01485178⟩
  • Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot, Valérie Vallet. Combining DMRG with standard relativistic multireference methods to probe the properties of strongly correlated systems: Plutonium oxides. JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France. ⟨hal-01536232⟩
  • Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Méthodes multi-références relativistes pour analyser les propriétés des systèmes fortement corrélés: oxydes de plutonium. Réunion plénière – Forum jeunes chercheurs du GdR de Spectroscopie Moléculaire SPECMO, PhLAM laboratory, May 2017, Lille, France. ⟨hal-01525288⟩
  • Mohamad Saab, Florent Réal, Martin Šulka, François Virot, Laurent Cantrel, et al.. Quantum chemical prediction of standard formation enthalpies of uranyl nitrates and its degradation products. The 47èmes Journées des Actinides, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wrocław, Poland, Mar 2017, Karpacz, Poland. ⟨hal-01486181⟩
  • Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules. REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. ⟨hal-01546526⟩
  • Eléonor Acher, Florent Réal, Valérie Vallet, Michel Masella. A consistent molecular model to predict the behavior of early tetravalent actinides in aqueous solution: from thorium to plutonium. JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France. ⟨hal-01536233⟩
  • Florent Réal, Valérie Vallet, Rafał Janicki, Patric Lindqvist-Reis. Unraveling the structure and the excited state dynamics of the aqueous cerium(III) ion by combined experimental and theoretical approaches. 46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France. ⟨hal-01265064⟩
  • Valérie Vallet. Probing the Nature of Chemical Bonding in Actinide Complexes with Quantum Chemical Methods. ESCB1, First European Symposium on Chemical Bonding, Aug 2016, Rouen, France. ⟨hal-01352697⟩
  • Vaibhav Jaiswal, Leal Luiz, Haeck Wim, Farhi Emmanuel, Calzavara Yoann, et al.. Measurement of double differential cross-section of light water at high temperature and pressure to generate S(α,β). ND2016 International Conference on Nuclear Data for Science and Technology, OECD Nuclear Energy Agency, Sep 2016, Bruges, Belgium. pp.13006, ⟨10.1051/epjconf/201714613006⟩. ⟨hal-01461324⟩
  • Faoulat Miradji, Sidi Souvi, Laurent Cantrel, Florent Louis, Valérie Vallet. Modélisation du comportement du ruthénium lors de son transport dans le circuit primaire. Journées des thèses IRSN, Mar 2016, Le Croisic, France. ⟨hal-03070879⟩
  • Faoulat Miradji, Florent Louis, Sidi Souvi, Valérie Vallet, Laurent Cantrel. Modeling ruthenium chemistry in primary circuit in severe accident conditions occurring to nuclear power plant. Materials Science and Engineering, Sep 2016, Darmstadt, Germany. ⟨hal-01372450⟩
  • Valérie Vallet, Nidhu L Banik, Florent Réal, Réda Belmecheri, Bernd Schimmelpfennig, et al.. 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. 46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France. ⟨hal-01265058⟩
  • Sophie Kervazo, Florent Réal, François Virot, Andre Severo Pereira Gomes, Małgorzata Olejniczak, et al.. Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxides. Quatrième réunion annuelle du GDR ThéMS, Laboratoire PhLAM, UMR 8523 CNRS, Université de Lille, Dec 2016, Lille, France. ⟨hal-01472513⟩
  • Faoulat Miradji, Valérie Vallet, Florent Louis, Laurent Cantrel, Sidi Souvi. Thermodynamic properties of some ruthenium gaseous species . Congrès de la Société Chimique de France 2015, Jul 2015, Lille, France. ⟨hal-01218747⟩
  • Valérie Vallet. Electronic Excited States in Lanthanide and Actinide Molecules. The Computation of Electronic Excited States: molecules, aggregates, nanoclusters,nanoparticles, polymers and solids international summer school, Aug 2015, San Sebastián, Spain. ⟨hal-01218822⟩
  • Valérie Vallet, Małgorzata Olejniczak, Florent Réal, André Severo Pereira Gomes. Accessing Properties of Large Actinide systems with Frozen-Density Embedding. Pacifichem, The International Chemical Congress of Pacific Basin Societies, Dec 2015, Honolulu, Hawaii, United States. ⟨hal-01265055⟩
  • Florent Réal, Valérie Vallet, Michel Masella, Suntharalingam Skanthakumar, Yung-Jin Yu, et al.. Revealing the Hydration of Thorium(IV) With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics Simulations. 249th ACS National Meeting, Mar 2015, Denver, United States. ⟨hal-01218785⟩
  • Faoulat Miradji, Frédéric Cousin, Sidi Souvi, Valérie Vallet, Jean Denis, et al.. Modelling of Ru behaviour in oxidative accident conditions and first source term assessments. ERMSAR 2015 (7th ERMSAR conference, European Review Meeting on Severe Accident Research), Mar 2015, Marseille, France. ⟨hal-01218800⟩
  • Valérie Vallet, Pier Luigi Zanonato, Plinio Di Bernardo, Zoltan Szabó, Ingmar Grenthe. 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 . 249th ACS National Meeting, Mar 2015, Denver, United States. ⟨hal-01218804⟩
  • Faoulat Miradji, Sidi Souvi, Laurent Cantrel, Florent Louis, Valérie Vallet. Modélisation du comportement du ruthénium lors de son transport dans le circuit primaire. Journée des thèses IRSN, Apr 2015, L'Isle sur la Sorgue, France. ⟨hal-03070887⟩
  • Valérie Vallet. Theoretical methods to probe the chemical and electronic properties of actinides. The 8th Summer School on Actinide Science and Applications, Institute for Transuranium Elements, Jun 2015, Karlsruhe, Germany. ⟨hal-01218866⟩
  • Rémi Maurice, Florent Réal, Andre Severo Pereira Gomes, Valérie Vallet, Gilles Montavon, et al.. The role of spin-orbit coupling on the chemical bonding in At2 and AtO+: analysis via effective bond orders. WATOC 2014, Oct 2014, Santiago de Chile, Chile. ⟨hal-01218767⟩
  • Laurent Cantrel, Florent Louis, Valérie Vallet. Applications of theoretical chemistry tools to nuclear safety issues. International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC), Jul 2013, Villeneuve d'Ascq, France. ⟨hal-03058063⟩
  • Florent Réal, Michel Masella, Valérie Vallet, Yung-Jin Yu, Suntharalingam Skanthakumar, et al.. Revealing the Hydration of the Cm3+ Ion With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics Simulations. APS workshop: Combining Experiments and Theory in f-Element Research, Lynne Soderholm, May 2013, Argonne, United States. ⟨hal-01077526⟩
  • Valérie Vallet, Florent Réal, Michael Trumm, Bernd Schimmelpfennig, Michel Masella. How to build accurate macroscopic modesls of actinide ions in aqueous solutions?. Actinides 2013, Jul 2013, Karlsruhe, Germany. ⟨hal-01653966⟩
  • Florent Réal, Bernd Schimmelpfennig, Michel Masella, Valérie Vallet, Michael Trumm. Accurate many-body force-fields for radionuclides macroscopic modeling. Séminaire Modélisation multi-échelle - Applications aux procédés physico-chimiques, Feb 2013, Paris, France. ⟨hal-01077529⟩
  • Valérie Vallet, Bernd Schimmelpfennig, Michel Masella, Florent Réal, Michael Trumm. How to build accurate macroscopic modesls of actinide ions in aqueous solutions?. Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo, Oct 2013, Paris, France. ⟨hal-01077528⟩
  • Valérie Vallet. Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution. Symposium of the 14th ICQC conference: Chemistry and Physics of the Heavy Elements, Jun 2012, Santa Fe, United States. ⟨hal-02961061⟩
  • Valérie Vallet. Probing the electronic structure of actinide complexes with relativistic quantum chemical methods?. 3rd Chinese-French Workshop on Theoretical Chemistry, Sep 2011, Nice, France. ⟨hal-02961058⟩
  • Valérie Vallet. How to probe the electronic structure of heavy element complexes?. International Meeting on Atomic and Molecular Physics and Chemistry 2011, Jul 2011, Rennes, France. ⟨hal-02961046⟩
  • Valérie Vallet. Corrélation électronique et relativité. 1ere réunion du GDR CORREL, Nov 2011, Toulouse, France. ⟨hal-02961055⟩
  • Valérie Vallet. La chimie quantique, un laboratoire virtuel pour l'étude des propriétés chimiques et physiques des actinides. XIIèmes Journées Nationales de Radiochimie et de Chimie Nucléaire, Sep 2010, Lyon, France. ⟨hal-02961023⟩
  • Valérie Vallet. Probing structural, dynamical and spectroscopic properties of solvated actinide ions using molecular modeling methods. 2nd International Workshop on Application of Chemical and Analytical Technologies in Nuclear Industries (Nu-ACT 2010), Oct 2010, Daejeon, South Korea. ⟨hal-02961021⟩
  • André Severo Pereira Gomes, Valérie Vallet, Christoph R Jacob, Florent Réal, Lucas Visscher. Molecules in condensed phase, the ab initio way: using embedding methods to calculate local properties of large-scale systems. Réunion du GDR2758 ``Agrégation, fragmentation et thermodynamique de systèmes moléculaires complexes isolés'', Nov 2009, Toulouse, France. ⟨hal-02961018⟩
  • Valérie Vallet. Quantum chemical calculations of structural properties and spectroscopy of solvated actinide ions: Theory and applications. Symposium ``Computational Actinide and Transactinide Chemistry: Progress and Perspectives'' - 245th ACS National Meeting, Aug 2007, Boston, United States. ⟨hal-00186614⟩
  • Valérie Vallet, Jean-Pierre Flament, Ulf Wahlgren, Ingmar Grenthe. Ab initio structures and scattering EXAFS Debye-Waller factors of solvated actinide ions. Actinet workshop: "How can we improve coupling theoretical chemistry with X-ray absorption spectroscopy?'', Oct 2007, Avignon, France. ⟨hal-00186613⟩
  • Valérie Vallet, Jean-Pierre Flament, Reda Belmecheri, Bernd Schimmelpfennig, Petra Panak, et al.. Theoretical study of the spectroscopy of protactinium(IV) in aqueous solution. Migration 07, 11th International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Aug 2007, Munich, Germany. ⟨hal-00186617⟩
  • Valérie Vallet, Reda Belmecheri, Jean-Pierre Flament, Bernd Schimmelpfennig, Christian Marquardt, et al.. Theoretical study of the spectroscopy of protactinium(IV) in aqueous solution. Migration 07, 11th International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Aug 2007, Munich, Germany. ⟨hal-00186618⟩
  • Valérie Vallet. Quantum chemical calculations of structures and Debye-Waller factors of actinide complexes; a comparison with EXAFS data. Actinide-XAS-2006, Sep 2006, Karlsruhe, Germany. ⟨hal-02961006⟩
  • Valérie Vallet, Cécile Danilo, Pernilla Wåhlin, Jean-Pierre Flament, Ulf Wahlgren. The importance of electron correlation and intermediate coupling in the spectroscopy of actinides molecules. Very Heavy Metal, May 2006, Saint Chély d'Aubrac, France. ⟨hal-03315631⟩
  • Valérie Vallet. Ab initio EXAFS Debye-Waller factors & Spectroscopy of actinide molecules.. COE Workshop, Nov 2006, Tokyo, Japan. ⟨hal-00186615⟩
  • Cécile Danilo, Pernilla Wåhlin, Valérie Vallet, Jean-Pierre Flament, Ulf Wahlgren. The importance of electron correlation and intermediate coupling in the spectroscopy of actinide molecules. ICCMSE 2006, Oct 2006, Chania, Greece. ⟨hal-00186616⟩
  • Florent Réal, Valérie Vallet, Ulf Wahlgren, Ingmar Grenthe. Spectroscopy and photochemistry of uranyl(VI).. International Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. pp.979-983. ⟨hal-00158907⟩
  • Cécile Danilo, Pernilla Wåhlin, Valérie Vallet, Jean-Pierre Flament, Ulf Wahlgren. The importance of electron correlation and intermediate coupling in the spectroscopy of actinides molecules. International Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. pp.1302-1305. ⟨hal-00158909⟩
  • Valérie Vallet. Importance de la corrélation électronique et du couplage intermédiaire pour l'étude de la spectroscopie électronique des compos ́es d'atomes lourds.. Chitel 2006, Sep 2006, Carthage, Tunisia. ⟨hal-00186619⟩
  • Valérie Vallet. Relativistic and correlated method for heavy elements: application to spectroscopy of transition metal complexes and actinides compounds. Relativistic Effects in Heavy Elements (REHE) 2005, Apr 2005, Mülheim, Germany. ⟨hal-02960999⟩
  • Valérie Vallet. Actinide quantum chemistry: a modeling tool to study coordination chemistry and thermodynamics. 227th American Chemical Society National Meeting -- Spring 2004, Mar 2004, Anaheim, United States. ⟨hal-02960993⟩
  • Valérie Vallet. Quantum chemistry: a modeling tool for a better understanding of the chemistry of actinide compounds. Migration 03, 9th International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Sep 2003, Gyeongju, South Korea. ⟨hal-02960986⟩

Poster communications28 documents

  • Norbert Jordan, Nina Huittinen, Isabelle Jessat, Florent Réal, Valérie Vallet, et al.. Complexation of Cm(III) with aqueous phosphates at elevated temperatures. Goldschmidt 2021, Jul 2021, Lyon, France. 2021. ⟨hal-03145163⟩
  • Mariah Parker, Yu Gong, John K. Gibson, Valérie Vallet. Activation of Actinyls to Generate Actinide Nitridos, which Activate CO2 to Regenerate the Actinyls. Inorganic Chemistry Gordon Research Conference, May 2020, Newport, Ri, United States. 2020. ⟨hal-02471923⟩
  • Norbert Jordan, Jenny Jessat, Florent Réal, Valérie Vallet, Sebastian Starke, et al.. Complexation of Cm(III) with aqueous phosphates at elevated temperatures. Goldschmidt 2020, Jun 2020, Honolulu, United States. 2020. ⟨hal-02472059⟩
  • Norbert Jordan, Nina Huittinen, Isabelle Jessat, Florent Réal, Valérie Vallet, et al.. Impact of temperature on the complexation of Eu(III) and Cm(III) with aqueous phosphates. 17th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2019, Kyoto, Japan. 2019. ⟨hal-02282363⟩
  • Hanna Oher, Florent Réal, Thomas Vercouter, Valérie Vallet. Exploring excited state potential energy profile and luminescence properties of uranyl complexes by combination of TRLFS and $ab\ initio$ methods. 4th International Workshop on Advanced Techniques in Actinide Spectroscopy, Nov 2018, Nice, France. 2018. ⟨cea-02338736⟩
  • Eléonor Acher, Dominique Guillaumont, Michel Masella, Florent Réal, Valérie Vallet. A consistent molecular model to predict the behavior of tetravalent actinides from thorium to berkelium. 4th International Workshop on Advanced Techniques in Actinide Spectroscopy, Nov 2018, Nice, France. 2018. ⟨hal-02377331⟩
  • Florent Réal, Valérie Vallet. Realistic ab initio spectroscopy of f elements in aqueous solution. 10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland. 2018. ⟨halshs-01806876⟩
  • Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, Paul W. Ayers, Valérie Vallet, et al.. Probing the unusual π-arene coordination of An-alkyl complexes (An = U, Th) . REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. 2017. ⟨hal-01546523⟩
  • Eléonor Acher, Dominique Guillaumont, Michel Masella, Valérie Vallet, Florent Réal. A consistent molecular model to predict the behavior of early tetravalent actinides. WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry, Aug 2017, Munich, Germany. 2017. ⟨hal-01580874⟩
  • Florent Réal, Valérie Vallet, Patric Lindqvist-Reis, Rafał Janicki. Unravelling the excited state dynamics and luminescence of the aqueous cerium(III) ion by combined experimental and theoretical approaches. 28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. 2017. ⟨hal-01485176⟩
  • Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Probing the properties of gaseous radioelements oxides through modeling: The Plutonium Case. International Conference on Aerosol Cycle – Sources, Aging, Sinks, Impacts, Mar 2017, Lille, France. 2017. ⟨hal-01494185⟩
  • Estes Shanna L., Valérie Vallet, Mark R. Antonio, Suntharalingam Skanthakumar, Lynne Soderholm. Molecular-Scale Insight into the Structure, Stability, and Electrochemistry of Ceria Nanoparticles. 28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. 2017. ⟨hal-01654001⟩
  • Florent Réal, Sophie Kervazo, François Virot, Andre Severo Pereira Gomes, Valérie Vallet. Investigation of the spectroscopic and thermodynamics properties of gaseous plutonium oxides. Workshop Excited States Simulations: Bridging Scales, Nov 2016, Marseille, France. 2016. ⟨hal-01391147⟩
  • Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot, Małgorzata Olejniczak, et al.. Relativistic correlated calculations of the thermodynamic properties of gaseous plutonium oxides. ISTCP IX 2016 Conference, Jul 2016, Grand Forks, United States. 2016. ⟨hal-01352696⟩
  • Faoulat Miradji, Souvi Sidi, Laurent Cantrel, Florent Louis, Valérie Vallet. Modelling of the ruthenium behaviour during its transport in the primary circuit. 2ème Journée Scientifique du Labex CaPPA, Feb 2015, Villeneuve d'Ascq, France. ⟨hal-03359194⟩
  • Rémi Maurice, Florent Réal, André Severo Pereira Gomes, Valérie Vallet, Gilles Montavon, et al.. Effective bond orders from spin-orbit configuration interaction approaches. New Frontiers of Relativistic Quantum Chemistry, Jun 2015, Pékin, China. ⟨in2p3-01154147⟩
  • Andre Severo Pereira Gomes, Florent Réal, Valérie Vallet, Nicolas Galland, Celestino Angeli, et al.. Getting to know the enigmatic astatine: towards the theoretical modeling of astatine-contaning species in condensed phase. 11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics (REHE-2014), Sep 2014, Smolenice, Slovakia. 2014. ⟨hal-01653983⟩
  • Małgorzata Olejniczak, François Virot, Florent Réal, Andre Severo Pereira Gomes, Valérie Vallet. Theoretical modelling of optical and thermodynamical properties of actinide (U, Np, Pu,...) complexes. 46th Conference of the European Group on Atomic Systems, Jul 2014, Lille, France. 2014. ⟨hal-01265142⟩
  • Faoulat Miradji, Florent Louis, Sidi Souvi, Laurent Cantrel, Valérie Vallet. Modelling of ruthenium chemistry in case of severe accidents occurring to a nuclear power plant. RCTF2014 14ème Rencontre des Chimistes Théoriciens Francophones, Jun 2014, Paris, France. 2014. ⟨hal-01077538⟩
  • Martin Šulka, Laurent Cantrel, Valérie Vallet. Theoretical Study of Plutonium(IV) Complexes Formed within the PUREX Process: A Proposal of a Plutonium Surrogate in Fire Conditions. CESTC 2014 - Central European Symposium on Theoretical Chemistry, Sep 2014, Nagybörzsöny, Hungary. 2014. ⟨hal-01077540⟩
  • Yansel Omar Guerrero Martínez, Florent Réal, Bernd Schimmelpfennig, Michael Trumm, Michel Masella, et al.. Development and application of a polarizable force-field for halides counter anions and lanthanides cations in aqueous solution. International Meeting on Atomic and Molecular Physics and Chemistry, Jul 2013, Lille, France. 2013. ⟨hal-01273530⟩
  • Andre Severo Pereira Gomes, Christoph Jacob, Florent Réal, Lucas Visscher, Valérie Vallet. Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding. 7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. 2013. ⟨hal-01653974⟩
  • Andre Severo Pereira Gomes, Florent Réal, Nicolas Galland, Valérie Vallet. Electronic structure investigation of the evanescent AtO+ ion. 7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. 2013. ⟨hal-01077537⟩
  • Nidhu L Banik, C. Marquardt, M. Altmaier, C. Walter, Jorg Rothe, et al.. Preparation, stabilization, spectroscopic, computational studies of tetravalent protactinium in aqueous solution. Actinides 2013, Jul 2013, Karlsruhe, Germany. 2013. ⟨hal-01077532⟩
  • Valérie Vallet, Florent Réal, Yansel Omar Guerrero Martínez, Michael Trumm, Bernd Schimmelpfennig, et al.. Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution. 14th ICQC (International Conference of Quantum Chemistry), Jun 2012, Boulder, United States. 2012. ⟨hal-01273482⟩
  • Valérie Vallet, Florent Réal, Yansel Omar Guerrero Martínez, Michael Trumm, Bernd Schimmelpfennig, et al.. Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution. Advanced Techniques in Actinide Spectroscopy (ATAS), Nov 2012, Dresden, Germany. 2012. ⟨hal-01273521⟩
  • Julie Champion, M. Le Ferrec, Gilles Montavon, Florent Réal, Tarah Ayed, et al.. Combined experimental and theoretical investigations of the heavy highlight electromobility. (I- and At-). Les XIIIèmes Journées Nationales de Radiochimie, Oct 2012, Nantes, France. 2012. ⟨hal-01273504⟩
  • Andre Severo Pereira Gomes, Christoph Jacob, Florent Réal, Lucas Visscher, Valérie Vallet. Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding. 48th Symposium on Theoretical Chemistry (STC 2012), Sep 2012, Karlsruhe, Germany. 2012. ⟨hal-01273509⟩

Book sections1 document

  • Andre Severo Pereira Gomes, Florent Réal, Bernd Schimmelpfennig, Ulf Wahlgren, Valérie Vallet. Applied Computational Actinide Chemistry. Michael Dolg. Computational Methods in Lanthanide and Actinide Chemistry, John Wiley and Sons, pp.269-298, 2015, 9781118688304. ⟨10.1002/9781118688304.ch11⟩. ⟨hal-01218658⟩

Other publications1 document

  • Valérie Vallet, Jean-Pierre Flament, Ingmar Grenthe. Quantum chemical calculations of the structure and Debye-Waller factors of actinide complexes; a comparison with experimental EXAFS data.. 2007. ⟨hal-00186610⟩

Preprints, Working Papers, ...4 documents

  • Hanna Oher, Geoffroy Ferru, Laurent Couston, Laurence Berthon, Dominique Guillaumont, et al.. Influence of the first coordination of uranyl on its luminescence properties: study of uranyl binitrate with N,N-dialkyl amide DEHiBA and water. 2021. ⟨hal-03325299⟩
  • Matteo de Santis, Valérie Vallet, André Severo Pereira Gomes. Environment effects on X-ray absorption spectra with quantum embedded real-time Time-dependent density functional theory approaches. 2021. ⟨hal-03452703⟩
  • Valérie Vallet, Jonathan Coles, Florent Réal, Houriez Céline, Michel Masella. NaCl salts in finite aqueous environments at the fine particle marine aerosol scale. 2021. ⟨hal-03360947⟩
  • Luigi Genovese, William Dawson, Takahito Nakajima, Viviana Cristiglio, Valérie Vallet, et al.. Microscopic Factors Modulating the Interactions Between the SARS-Cov-2 Main Protease and α−Ketoamide Inhibitors. 2020. ⟨hal-02933298⟩