Nombre de documents

120


Article dans une revue59 documents

  • Katharina Boguslawski, Florent Réal, Paweł Tecmer, Corinne Dupperouzel, Andre Severo Pereira Gomes, et al.. On the Multi-Reference Nature of Plutonium Oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2. PCCP : Physical chemistry chemical physics, Royal Society of Chemistry, 2017, 19, pp.4317-4329. 〈10.1039/C6CP05429C〉. 〈hal-01435717〉
  • 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〉
  • 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〉
  • 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, pp.13553-13561. 〈10.1039/C7DT02251D〉. 〈insu-01588240〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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, 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〉
  • 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〉
  • André 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〉
  • 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, 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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, 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〉
  • 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〉
  • 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〉
  • Valérie Vallet, Ingmar Grenthe. On the structure and coordination of uranyl(VI) sulfate complexes in aqueous solution. Comptes Rendus Chimie, Elsevier Masson, 2007, 10, pp.905. 〈10.1016/j.crci.2007.03.004〉. 〈hal-00186608〉
  • 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〉
  • 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〉
  • 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, 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〉
  • 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 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉

Communication dans un congrès37 documents

  • 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, May 2017, Lille, France. 2017, 〈http://www.gdr-specmo.cnrs.fr/index.php?p=8〉. 〈hal-01525288〉
  • 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. 2017, 〈https://jtms2017.sciencesconf.org〉. 〈hal-01536232〉
  • 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. The 47èmes Journées des Actinides, Mar 2017, Karpacz, Poland. 2017, 〈http://jda47.intibs.pl〉. 〈hal-01486183〉
  • 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. 2017, 〈http://www.migration2017.org〉. 〈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. REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. 2017, 〈http://www.staff.uni-marburg.de/~rehe2017/〉. 〈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. 2017, 〈https://jtms2017.sciencesconf.org〉. 〈hal-01536233〉
  • 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, Mar 2017, Karpacz, Poland. 2017, 〈http://jda47.intibs.pl〉. 〈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. AVS 64th International Symposium, Oct 2017, Tampa, United States. 2017, 〈http://s19.a2zinc.net/clients/avs/avs17/public/MainHall.aspx?ID=1840&sortMenu=101000〉. 〈hal-01579915〉
  • Richard Wilson, Valérie Vallet. Periodicity and the Chemistry of Protactinium. 28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. 2017, 〈https://register.extension.iastate.edu/rerc〉. 〈hal-01485178〉
  • Valérie Vallet. Probing the bonding in dimers of tetravalent Cerium and actinide homologues. 28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. 2017, 〈https://register.extension.iastate.edu/rerc〉. 〈hal-01485179〉
  • 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. 2016, 〈http://www.jda2016.org〉. 〈hal-01265058〉
  • 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. 2016, 〈http://www.jda2016.org〉. 〈hal-01265064〉
  • Jaiswal Vaibhav, 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, Sep 2016, Bruges, Belgium. EPJ Web of Conference. 〈http://www.nd2016.eu/〉. 〈hal-01461324〉
  • 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, Dec 2016, Lille, France. 2016, 〈http://www.gdr-thems.cnrs.fr/spip.php?article107&lang=fr〉. 〈hal-01472513〉
  • 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. 2016, 〈http://escb1.univ-rouen.fr〉. 〈hal-01352697〉
  • 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. 〈https://www.mse-congress.de/〉. 〈hal-01372450〉
  • Valérie Vallet, Małgorzata Olejniczak, Florent Réal, Andre 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. 2015. 〈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. 2015. 〈hal-01218785〉
  • Valérie Vallet. Theoretical methods to probe the chemical and electronic properties of actinides. The 8th Summer School on Actinide Science and Applications, Jun 2015, Karlsruhe, Germany. 2015. 〈hal-01218866〉
  • 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. 2015. 〈hal-01218804〉
  • 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. 2015. 〈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. 2015. 〈hal-01218822〉
  • 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〉
  • 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. 2014. 〈hal-01218767〉
  • Michael Trumm, Bernd Schimmelpfennig, Michel Masella, Valérie Vallet, Florent Réal. How to build accurate macroscopic modesls of actinide ions in aqueous solutions?. Actinides 2013, Jul 2013, Karlsruhe, Germany. 〈hal-01077531〉
  • 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. 2013. 〈hal-01077528〉
  • 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〉
  • 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, May 2013, Argonne, United States. 〈hal-01077526〉
  • 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. 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, 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〉
  • Florent Réal, Valérie Vallet, Ulf Wahlgren, Ingmar Grenthe. Spectroscopy and photochemistry of uranyl(VI).. T. Simos, G. Maroulis. International Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. (Brill Acadamic Publishers, P. O. Box 9000, 2300 PA Leiden, The Netherlands, 2006, pp.979-983, 2006. 〈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. T. Simos, G. Maroulis. International Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. (Brill Acadamic Publishers, P. O. Box 9000, 2300 PA Leiden, The Netherlands, 2006, pp.1302-1305, 2006. 〈hal-00158909〉
  • 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〉
  • Valérie Vallet. Ab initio EXAFS Debye-Waller factors & Spectroscopy of actinide molecules.. COE Workshop, Nov 2006, Tokyo, Japan. 〈hal-00186615〉
  • 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〉

Poster22 documents

  • 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, 〈http://www.staff.uni-marburg.de/~rehe2017/〉. 〈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, 〈http://www.watoc2017.com/〉. 〈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. 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. 2017, 〈http://www.staff.uni-marburg.de/~rehe2017/〉. 〈hal-01580805〉
  • Sophie Kervazo, Florent Réal, François Virot, Andre 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, 〈http://www.labex-cappa.fr/ICAC-2017〉. 〈hal-01494185〉
  • 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, 〈https://register.extension.iastate.edu/rerc〉. 〈hal-01485176〉
  • 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. Atalante 2016, Jun 2016, Montpellier, France. 2016, 〈http://www.atalante2016.org〉. 〈hal-01265065〉
  • Sophie Kervazo, Florent Réal, Andre 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, 〈http://istcp-2016.org〉. 〈hal-01352696〉
  • 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, 〈http://icr-amu.cnrs.fr/tct/esbs2016/〉. 〈hal-01391147〉
  • Rémi Maurice, Florent Réal, Andre 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, Pekin, China. 2015. 〈hal-01218757〉
  • 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〉
  • 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. Central European Symposium on Theoretical Chemistry, Oct 2014, Nagubörzsönu, Hungary. 2014. 〈hal-01218777〉
  • 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〉
  • 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〉
  • Valérie Vallet, Bernd Schimmelpfennig, Yansel Omar Guerrero Martínez, Florent Réal, Michael Trumm, et al.. Development and application of a polarizable force-field for halides counter anions and lanthanides cations in aqueous solution. Jul 2013, Lille, France. 2013. 〈hal-01077535〉
  • 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-01077534〉
  • 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, 〈http://www.mqm2013.ethz.ch/Welcome〉. 〈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〉
  • Andre Severo Pereira Gomes, Christoph Jacob, 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, 〈http://www.ipc.kit.edu/stc2012/〉. 〈hal-01273509〉
  • 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, 〈https://www.hzdr.de/db/Cms?pNid=3067〉. 〈hal-01273521〉
  • 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, 〈http://www.colorado.edu/chemistry/icqc2012/〉. 〈hal-01273482〉
  • 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, 〈http://www.mines-nantes.fr/fr/Actualites/Accueil/4-et-5-octobre-Les-XIIIemes-Journees-Nationales-de-Radiochimie〉. 〈hal-01273504〉
  • 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. Advanced Techniques in Actinide Spectroscopy (ATAS), Jul 2012, Lille, France. 2013, 〈http://imampc2013.univ-lille1.fr/〉. 〈hal-01273530〉

Chapitre d'ouvrage1 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〉

Autre publication1 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.. Speciation Techniques and Facilities for Radioactive Materials at Synchrotron Light Sources - XAF.. 2007. 〈hal-00186610〉