Nombre de documents

37

Curriculum Vitae


Article dans une revue15 documents

  • Dumitru-Claudiu Sergentu, Florent Réal, Gilles Montavon, Nicolas Galland, Rémi Maurice. Unraveling the hydration-induced ground-state change of AtO+ with relativistic and multiconfigurational wave-function-based methods. PCCP : Physical chemistry chemical physics, Royal Society of Chemistry, 2016, <10.1039/C6CP05028J>. <hal-01389898>
  • 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>
  • Manuel Goubet, Pascale Soulard, Olivier Pirali, Pierre Asselin, Florent Réal, et al.. Standard free energy of the equilibrium between the trans-monomer and the cyclic-dimer of acetic acid in the gas phase from infrared spectroscopy. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17, pp.7477-7488. <10.1039/c4cp05684a>. <hal-01135284>
  • 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>
  • 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>
  • Tahra Ayed, Florent Réal, Gilles Montavon, Nicolas Galland. Rationalization of the Solvation Effects on the AtO+ Ground-State Change. Journal of Physical Chemistry B, American Chemical Society, 2013, 117, pp.10589. <10.1021/jp406803e>. <hal-01231233>
  • 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>
  • 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>
  • 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>
  • 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+. The Journal of Chemical Physics, American Institute of Physics, 2009, 131, pp.194501. <10.1063/1.3259048>. <hal-00433223>
  • Manuel Goubet, Roman A. Motiyenko, Florent Réal, Laurent Margulès, Thérèse R Huet, et al.. Influence of the geometry of a hydrogen bond on conformational stability: a theoretical and experimental study of ethyl carbamate. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11, pp.1719. <10.1039/B817361C>. <hal-00877921>
  • Emmanuel Fromager, Florent Réal, Pernilla Wåhlin, Ulf Wahlgren, Hans Jørgen Aa Jensen. On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating $f^0$ actinide species.. The Journal of Chemical Physics, American Institute of Physics, 2009, 131, pp.054107. <10.1063/1.3187032>. <hal-01373289>
  • 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. The Journal of Chemical Physics, American Institute of Physics, 2007, 127, pp.214302. <hal-00186596>

Communication dans un congrès11 documents

  • 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>. <10.1039/c5dt03560k>. <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. <hal-01265064>
  • 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, 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>
  • Julie Champion, Fadel Bassal, Andrea Sabatié-Gogova, Tahra Ayed, Eric Renault, et al.. Investigation of Astatine chemistry in solution. 2nd edition of the Nuclear Technologies for Health Symposium, Feb 2014, Nantes, France. <in2p3-01159745>
  • 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>
  • 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>
  • 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. 2013. <hal-01077528>
  • Julie Champion, A. Sabatié-Gogova, Bassal Fadel, T. Ayed, Eric Renault, et al.. Investigation of Astatine chemistry in solution. 2nd International Workshop on Innovative Personalized Radioimmunotherapy, Jul 2013, Nantes, France. <in2p3-01159740>
  • 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>

Poster11 documents

  • 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>
  • 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, 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>
  • 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>
  • 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>
  • 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>
  • 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>