Florent Réal

Maître de conférences-HDR CNU : SECTION 30 - MILIEUX DILUES ET OPTIQUE

UMR 8523 - LABORATOIRE DE PHYSIQUE DES LASERS, ATOMES ET MOLECULES

Publications

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Chemical Communications, 2024, 60, pp.14376-14379. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D4CC04522J\">⟨10.1039/D4CC04522J⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04690060v1\">⟨hal-04690060⟩</a>", "title_s":["Is the protactinium(V) mono-oxo bond weaker than what we thought?"], "authFullName_s":["Tamara Shaaban","Hanna Oher","Jean Aupiais","Julie Champion","André Severo Pereira Gomes","Claire Le Naour","Melody Maloubier","Florent Réal","Eric Renault","Xavier Rocquefelte","Bruno Siberchicot","Valérie Vallet","Rémi Maurice"], "halId_s":"hal-04690060", "docType_s":"ART", "producedDateY_i":2024 },{ "citationRef_s":"The Journal of Chemical Physics, 2024, 161 (14), pp.144109. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0228155\">⟨10.1063/5.0228155⟩</a>", "citationFull_s":"Gema Raposo-Hernández, Rafael Pappalardo, Florent Réal, Valérie Vallet, Enrique Sánchez Marcos. Towards a Realistic Theoretical Electronic Spectra of Metal Aqua Ions in Solution: The Case of Ce(H2O)n3+ Using Statistical Methods and Quantum Chemistry\r\nCalculation. The Journal of Chemical Physics, 2024, 161 (14), pp.144109. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0228155\">⟨10.1063/5.0228155⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04723040v1\">⟨hal-04723040⟩</a>", "title_s":["Towards a Realistic Theoretical Electronic Spectra of Metal Aqua Ions in Solution: The Case of Ce(H2O)n3+ Using Statistical Methods and Quantum Chemistry Calculation"], "authFullName_s":["Gema Raposo-Hernández","Rafael Pappalardo","Florent Réal","Valérie Vallet","Enrique Sánchez Marcos"], "halId_s":"hal-04723040", "docType_s":"ART", "producedDateY_i":2024 },{ "citationRef_s":"Atalante 2024, Sep 2024, Avignon (FR), France. <a target=\"_blank\" href=\"https://www.atalante2024.org\"></a>, 2024", "citationFull_s":"Norbert Jordan, Isabelle Jessat, Nina Huittinen, Florent Réal, Valérie Vallet. Complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental, thermodynamic, and ab initio study. Atalante 2024, Sep 2024, Avignon (FR), France. <a target=\"_blank\" href=\"https://www.atalante2024.org\"></a>, 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04390034v1\">⟨hal-04390034⟩</a>", "title_s":["Complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental, thermodynamic, and ab initio study"], "authFullName_s":["Norbert Jordan","Isabelle Jessat","Nina Huittinen","Florent Réal","Valérie Vallet"], "halId_s":"hal-04390034", "docType_s":"POSTER", "producedDateY_i":2024 },{ "citationRef_s":"Rencontres ThéMoSiA-RCTF 2024, Jun 2024, Rouen, France", "citationFull_s":"Loïc Halbert, Xiang Yuan, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. Ground and excited state properties of heavy element systems from relativistic (embedded) coupled cluster calculations. Rencontres ThéMoSiA-RCTF 2024, Jun 2024, Rouen, France. <a target=\"_blank\" href=\"https://hal.science/hal-04622626v1\">⟨hal-04622626⟩</a>", "title_s":["Ground and excited state properties of heavy element systems from relativistic (embedded) coupled cluster calculations"], "authFullName_s":["Loïc Halbert","Xiang Yuan","Florent Réal","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-04622626", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"R3C 2024, 3ème Rencontres Rayonnement Radiochimie, Jun 2024, Nîmes (France), France. <a target=\"_blank\" href=\"https://r3c-2024.sciencesconf.org\"></a>, 2024", "citationFull_s":"Norbert Jordan, Isabelle Jessat, Nina Huittinen, Florent Réal, Valérie Vallet. Complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental, thermodynamic, and ab initio study. R3C 2024, 3ème Rencontres Rayonnement Radiochimie, Jun 2024, Nîmes (France), France. <a target=\"_blank\" href=\"https://r3c-2024.sciencesconf.org\"></a>, 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04471812v1\">⟨hal-04471812⟩</a>", "title_s":["Complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental, thermodynamic, and ab initio study"], "authFullName_s":["Norbert Jordan","Isabelle Jessat","Nina Huittinen","Florent Réal","Valérie Vallet"], "halId_s":"hal-04471812", "docType_s":"POSTER", "producedDateY_i":2024 },{ "citationRef_s":"53rd Journées des Actinides international conference, Apr 2024, Lille, France", "citationFull_s":"Tamara Shaaban, Valérie Vallet, Florent Réal, Rémi Maurice. Effect of ligands on Pa5+ and PaO3+ relative stabilities: A computational study. 53rd Journées des Actinides international conference, Apr 2024, Lille, France. <a target=\"_blank\" href=\"https://hal.science/hal-04417599v1\">⟨hal-04417599⟩</a>", "title_s":["Effect of ligands on Pa5+ and PaO3+ relative stabilities: A computational study"], "authFullName_s":["Tamara Shaaban","Valérie Vallet","Florent Réal","Rémi Maurice"], "halId_s":"hal-04417599", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"53rd Journées des Actinides international conference, Apr 2024, Lille, France", "citationFull_s":"Hanna Oher, Melody Maloubier, C. Le Naour, Florent Réal, Valérie Vallet, et al.. Chemistry and speciation of protactinium +IV – a theoretical study. 53rd Journées des Actinides international conference, Apr 2024, Lille, France. <a target=\"_blank\" href=\"https://hal.science/hal-04417209v1\">⟨hal-04417209⟩</a>", "title_s":["Chemistry and speciation of protactinium +IV – a theoretical study"], "authFullName_s":["Hanna Oher","Melody Maloubier","C. Le Naour","Florent Réal","Valérie Vallet","Rémi Maurice"], "halId_s":"hal-04417209", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"Chemistry - A European Journal, 2024, 30 (15), pp.e202304068. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/chem.202304068\">⟨10.1002/chem.202304068⟩</a>", "citationFull_s":"Tamara Shaaban, Florent Réal, Rémi Maurice, Valérie Vallet. Stability of the protactinium(V) mono-oxo cation probed by first-principle calculations. Chemistry - A European Journal, 2024, 30 (15), pp.e202304068. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/chem.202304068\">⟨10.1002/chem.202304068⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04329412v1\">⟨hal-04329412⟩</a>", "title_s":["Stability of the protactinium(V) mono-oxo cation probed by first-principle calculations"], "authFullName_s":["Tamara Shaaban","Florent Réal","Rémi Maurice","Valérie Vallet"], "halId_s":"hal-04329412", "docType_s":"ART", "producedDateY_i":2024 },{ "citationRef_s":"JTMS 2023 : Journées \"Théorie, Modélisation et Simulation\", Oct 2023, Strasbourg, France. <a target=\"_blank\" href=\"https://jtms2023.sciencesconf.org\"></a>, 2023", "citationFull_s":"Tamara Shaaban, Florent Réal, Rémi Maurice, Valérie Vallet. Influence of inorganic ligands on the relative stabilities of Pa5+ and PaO3+ complexes: a computational study. JTMS 2023 : Journées \"Théorie, Modélisation et Simulation\", Oct 2023, Strasbourg, France. <a target=\"_blank\" href=\"https://jtms2023.sciencesconf.org\"></a>, 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04238268v1\">⟨hal-04238268⟩</a>", "title_s":["Influence of inorganic ligands on the relative stabilities of Pa5+ and PaO3+ complexes: a computational study"], "authFullName_s":["Tamara Shaaban","Florent Réal","Rémi Maurice","Valérie Vallet"], "halId_s":"hal-04238268", "docType_s":"POSTER", "producedDateY_i":2023 },{ "citationRef_s":"Migration 2023, Sep 2023, Nantes, France. <a target=\"_blank\" href=\"https://migration2023.sciencesconf.org/\"></a>, 2023", "citationFull_s":"Eya Miladi, Florent Réal, Valérie Vallet, Norbert Jordan, Nina Huittinen. Complexation of neptunium(V) with aqueous phosphate using a dual experimental and quantum chemical approach. Migration 2023, Sep 2023, Nantes, France. <a target=\"_blank\" href=\"https://migration2023.sciencesconf.org/\"></a>, 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04011348v1\">⟨hal-04011348⟩</a>", "title_s":["Complexation of neptunium(V) with aqueous phosphate using a dual experimental and quantum chemical approach"], "authFullName_s":["Eya Miladi","Florent Réal","Valérie Vallet","Norbert Jordan","Nina Huittinen"], "halId_s":"hal-04011348", "docType_s":"POSTER", "producedDateY_i":2023 },{ "citationRef_s":"Migration 2023, Sep 2023, Nantes, France. <a target=\"_blank\" href=\"https://migration2023.sciencesconf.org/\"></a>, 2023", "citationFull_s":"Florent Réal, Nina Huittinen, Isabelle Jessat, Valérie Vallet, Norbert Jordan. Exploring the complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental and ab initio study. Migration 2023, Sep 2023, Nantes, France. <a target=\"_blank\" href=\"https://migration2023.sciencesconf.org/\"></a>, 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04011358v1\">⟨hal-04011358⟩</a>", "title_s":["Exploring the complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental and ab initio study"], "authFullName_s":["Florent Réal","Nina Huittinen","Isabelle Jessat","Valérie Vallet","Norbert Jordan"], "halId_s":"hal-04011358", "docType_s":"POSTER", "producedDateY_i":2023 },{ "citationRef_s":"11th international conference on f elements, Aug 2023, Strasbourg, France", "citationFull_s":"Valérie Vallet, Hanna Oher, Florent Réal, André Severo Pereira Gomes, Richard E. Wilson. Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method. 11th international conference on f elements, Aug 2023, Strasbourg, France. <a target=\"_blank\" href=\"https://hal.science/hal-04085802v1\">⟨hal-04085802⟩</a>", "title_s":["Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method"], "authFullName_s":["Valérie Vallet","Hanna Oher","Florent Réal","André Severo Pereira Gomes","Richard E. Wilson"], "halId_s":"hal-04085802", "docType_s":"COMM", "producedDateY_i":2023 },{ "citationRef_s":"11th international conference on f elements, Aug 2023, Strasbourg, France", "citationFull_s":"Tamara Shaaban, Valérie Vallet, Florent Réal. Effect of inorganic ligands on Pa5+ and PaO3+ relative stabilities: A computational study. 11th international conference on f elements, Aug 2023, Strasbourg, France. <a target=\"_blank\" href=\"https://hal.science/hal-04027450v1\">⟨hal-04027450⟩</a>", "title_s":["Effect of inorganic ligands on Pa5+ and PaO3+ relative stabilities: A computational study"], "authFullName_s":["Tamara Shaaban","Valérie Vallet","Florent Réal"], "halId_s":"hal-04027450", "docType_s":"COMM", "producedDateY_i":2023 },{ "citationRef_s":"Physical Chemistry Chemical Physics, 2023, 25, pp.24603-24612. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D3CP03317A\">⟨10.1039/D3CP03317A⟩</a>", "citationFull_s":"Nadiya Zhutova, Florent Réal, Eric Renault, Valérie Vallet, Rémi Maurice. Excited states of polonium(IV): electron correlation and spin–orbit coupling in the Po4+ free ion and in the bare and solvated [PoCl5]− and [PoCl6]2- complexes. Physical Chemistry Chemical Physics, 2023, 25, pp.24603-24612. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D3CP03317A\">⟨10.1039/D3CP03317A⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04221261v1\">⟨hal-04221261⟩</a>", "title_s":["Excited states of polonium(IV): electron correlation and spin–orbit coupling in the Po4+ free ion and in the bare and solvated [PoCl5]− and [PoCl6]2- complexes"], "authFullName_s":["Nadiya Zhutova","Florent Réal","Eric Renault","Valérie Vallet","Rémi Maurice"], "halId_s":"hal-04221261", "docType_s":"ART", "producedDateY_i":2023 },{ "citationRef_s":"2nd International Workshop on Theory Frontiers in Actinide Science: Chemistry & Materials, Feb 2023, Santa Fe, United States. <a target=\"_blank\" href=\"https://web.cvent.com/event/d8d2cbf3-b52c-4e6c-a851-c64451ceccd7/summary\"></a>, 2023", "citationFull_s":"Nadiya Zhutova, Florent Réal, Eric Renault, Valérie Vallet, Rémi Maurice. Modeling polonium complexes in solution. 2nd International Workshop on Theory Frontiers in Actinide Science: Chemistry & Materials, Feb 2023, Santa Fe, United States. <a target=\"_blank\" href=\"https://web.cvent.com/event/d8d2cbf3-b52c-4e6c-a851-c64451ceccd7/summary\"></a>, 2023. <a target=\"_blank\" href=\"https://hal.science/hal-03942063v1\">⟨hal-03942063⟩</a>", "title_s":["Modeling polonium complexes in solution"], "authFullName_s":["Nadiya Zhutova","Florent Réal","Eric Renault","Valérie Vallet","Rémi Maurice"], "halId_s":"hal-03942063", "docType_s":"POSTER", "producedDateY_i":2023 },{ "citationRef_s":"Chemical Science, 2022, 13, pp.13748-13763. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D2SC04302E\">⟨10.1039/D2SC04302E⟩</a>", "citationFull_s":"Nicholas Andreychuk, Balamurugan Vidjayacoumar, Jeffrey Price, Sophie Kervazo, Craig Peeples, et al.. Uranium(IV) alkyl cations: synthesis, structures, comparison with thorium(IV) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity. Chemical Science, 2022, 13, pp.13748-13763. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D2SC04302E\">⟨10.1039/D2SC04302E⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03847721v1\">⟨hal-03847721⟩</a>", "title_s":["Uranium(IV) alkyl cations: synthesis, structures, comparison with thorium(IV) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity"], "authFullName_s":["Nicholas Andreychuk","Balamurugan Vidjayacoumar","Jeffrey Price","Sophie Kervazo","Craig Peeples","David Emslie","Valérie Vallet","André Severo Pereira Gomes","Florent Réal","Georg Schreckenbach","Paul Ayers","Ignacio Vargas-Baca","Hilary Jenkins","James Britten"], "halId_s":"hal-03847721", "docType_s":"ART", "producedDateY_i":2022 },{ "citationRef_s":"ATAS-AnXAS, Oct 2022, Grenoble, France", "citationFull_s":"Loïc Halbert, Xiang Yuan, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species. ATAS-AnXAS, Oct 2022, Grenoble, France. <a target=\"_blank\" href=\"https://hal.science/hal-03817321v1\">⟨hal-03817321⟩</a>", "title_s":["Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species"], "authFullName_s":["Loïc Halbert","Xiang Yuan","Florent Réal","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-03817321", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"ATAS-AnXAS Workshop, Oct 2022, Grenoble, France", "citationFull_s":"Valérie Vallet, Hanna Oher, Florent Réal, Thomas Vercouter, André Severo Pereira Gomes, et al.. Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method. ATAS-AnXAS Workshop, Oct 2022, Grenoble, France. <a target=\"_blank\" href=\"https://hal.science/hal-03701489v1\">⟨hal-03701489⟩</a>", "title_s":["Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method"], "authFullName_s":["Valérie Vallet","Hanna Oher","Florent Réal","Thomas Vercouter","André Severo Pereira Gomes","Richard E. Wilson"], "halId_s":"hal-03701489", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"Physical Chemistry Chemical Physics, 2022, 24, pp.26180-26189. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/d2cp04001h\">⟨10.1039/d2cp04001h⟩</a>", "citationFull_s":"Nadiya Zhutova, Florent Réal, Valérie Vallet, Rémi Maurice. Geometries, interaction energies and bonding in [Po(H2O)n]4+ and [PoCln]4-n complexes. Physical Chemistry Chemical Physics, 2022, 24, pp.26180-26189. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/d2cp04001h\">⟨10.1039/d2cp04001h⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03768316v1\">⟨hal-03768316⟩</a>", "title_s":["Geometries, interaction energies and bonding in [Po(H2O)n]4+ and [PoCln]4-n complexes"], "authFullName_s":["Nadiya Zhutova","Florent Réal","Valérie Vallet","Rémi Maurice"], "halId_s":"hal-03768316", "docType_s":"ART", "producedDateY_i":2022 },{ "citationRef_s":"Plutonium Futures: The Science 2022, Sep 2022, Avignon, France", "citationFull_s":"Florent Réal, Valérie Vallet, 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. Plutonium Futures: The Science 2022, Sep 2022, Avignon, France. <a target=\"_blank\" href=\"https://hal.science/hal-03630522v1\">⟨hal-03630522⟩</a>", "title_s":["Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species"], "authFullName_s":["Florent Réal","Valérie Vallet","André Severo Pereira Gomes","Sophie Kervazo","Mohamad Saab","François Virot","Yu Gong","John K. Gibson"], "halId_s":"hal-03630522", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"Plutonium Futures: The Science 2022, Sep 2022, Avignon, France", "citationFull_s":"Norbert Jordan, Nina Huittinen, Isabelle Jessat, Florent Réal, Valérie Vallet, et al.. Complexation of Cm(III) with aqueous phosphates at elevated temperatures: a luminescence, thermodynamic, and ab initio study. Plutonium Futures: The Science 2022, Sep 2022, Avignon, France. <a target=\"_blank\" href=\"https://hal.science/hal-03630535v1\">⟨hal-03630535⟩</a>", "title_s":["Complexation of Cm(III) with aqueous phosphates at elevated temperatures: a luminescence, thermodynamic, and ab initio study"], "authFullName_s":["Norbert Jordan","Nina Huittinen","Isabelle Jessat","Florent Réal","Valérie Vallet","Sebastian Starke","Manuel Eibl"], "halId_s":"hal-03630535", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy", "citationFull_s":"Loïc Halbert, Xiang Yuan, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species. REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy. <a target=\"_blank\" href=\"https://hal.science/hal-03906568v1\">⟨hal-03906568⟩</a>", "title_s":["Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species"], "authFullName_s":["Loïc Halbert","Xiang Yuan","Florent Réal","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-03906568", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"Actinide revisited 2022, Sep 2022, Dresden, Germany", "citationFull_s":"Valérie Vallet, Hanna Oher, Florent Réal, Thomas Vercouter, André Severo Pereira Gomes, et al.. Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method. Actinide revisited 2022, Sep 2022, Dresden, Germany. <a target=\"_blank\" href=\"https://hal.science/hal-03630584v1\">⟨hal-03630584⟩</a>", "title_s":["Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method"], "authFullName_s":["Valérie Vallet","Hanna Oher","Florent Réal","Thomas Vercouter","André Severo Pereira Gomes","Richard E. Wilson"], "halId_s":"hal-03630584", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France", "citationFull_s":"Valérie Vallet, Florent Réal, André Severo Pereira Gomes, Michel Masella, François Virot. Apports de la modélisation théorique à la radiochimie moléculaire. 2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France. <a target=\"_blank\" href=\"https://hal.science/hal-03715129v1\">⟨hal-03715129⟩</a>", "title_s":["Apports de la modélisation théorique à la radiochimie moléculaire"], "authFullName_s":["Valérie Vallet","Florent Réal","André Severo Pereira Gomes","Michel Masella","François Virot"], "halId_s":"hal-03715129", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"ACS Earth and Space Chemistry, 2022, 6 (7), pp.1698-1716. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acsearthspacechem.1c00394\">⟨10.1021/acsearthspacechem.1c00394⟩</a>", "citationFull_s":"Ozge Ozgurel, Denis Duflot, Michel Masella, Florent Réal, Celine Toubin. A Molecular Scale Investigation of Organic/Inorganic Ion Selectivity at the Air–Liquid Interface. ACS Earth and Space Chemistry, 2022, 6 (7), pp.1698-1716. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acsearthspacechem.1c00394\">⟨10.1021/acsearthspacechem.1c00394⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03726342v1\">⟨hal-03726342⟩</a>", "title_s":["A Molecular Scale Investigation of Organic/Inorganic Ion Selectivity at the Air–Liquid Interface"], "authFullName_s":["Ozge Ozgurel","Denis Duflot","Michel Masella","Florent Réal","Celine Toubin"], "halId_s":"hal-03726342", "docType_s":"ART", "producedDateY_i":2022 },{ "citationRef_s":"Journal of Molecular Liquids, 2022, 363, pp.119797. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.molliq.2022.119797\">⟨10.1016/j.molliq.2022.119797⟩</a>", "citationFull_s":"Abdelmounaim Failali, Eléonor Acher, Dominique Guillaumont, Valérie Vallet, Florent Réal. Structural and thermodynamics properties of pure phase alkanes, monoamides and alkane/monoamide mixtures with an ab initio based force-field model. Journal of Molecular Liquids, 2022, 363, pp.119797. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.molliq.2022.119797\">⟨10.1016/j.molliq.2022.119797⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03481112v1\">⟨hal-03481112⟩</a>", "title_s":["Structural and thermodynamics properties of pure phase alkanes, monoamides and alkane/monoamide mixtures with an ab initio based force-field model"], "authFullName_s":["Abdelmounaim Failali","Eléonor Acher","Dominique Guillaumont","Valérie Vallet","Florent Réal"], "halId_s":"hal-03481112", "docType_s":"ART", "producedDateY_i":2022 },{ "citationRef_s":"RCTF 2022, Jun 2022, Bordeaux, France", "citationFull_s":"Valérie Vallet, Florent Réal, Houriez Céline, Michel Masella. MD of NaCl-water droplets with a polarizable force field. RCTF 2022, Jun 2022, Bordeaux, France. <a target=\"_blank\" href=\"https://hal.science/hal-03937643v1\">⟨hal-03937643⟩</a>", "title_s":["MD of NaCl-water droplets with a polarizable force field"], "authFullName_s":["Valérie Vallet","Florent Réal","Houriez Céline","Michel Masella"], "halId_s":"hal-03937643", "docType_s":"POSTER", "producedDateY_i":2022 },{ "citationRef_s":"29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, United States", "citationFull_s":"Valérie Vallet, Hanna Oher, Florent Réal, Thomas Vercouter, André Severo Pereira Gomes, et al.. 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International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States. <a target=\"_blank\" href=\"https://hal.science/hal-02460075v1\">⟨hal-02460075⟩</a>", "title_s":["Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio methods"], "authFullName_s":["Hanna Oher","Valérie Vallet","Thomas Vercouter","Florent Réal"], "halId_s":"hal-02460075", "docType_s":"COMM", "producedDateY_i":2020 },{ "citationRef_s":"Physical Chemistry Chemical Physics, 2020, 22, pp.2343-2350. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/C9CP04912F\">⟨10.1039/C9CP04912F⟩</a>", "citationFull_s":"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, 2020, 22, pp.2343-2350. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/C9CP04912F\">⟨10.1039/C9CP04912F⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02189107v1\">⟨hal-02189107⟩</a>", "title_s":["Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation automated engine"], "authFullName_s":["Eléonor Acher","Michel Masella","Valérie Vallet","Florent Réal"], "halId_s":"hal-02189107", "docType_s":"ART", "producedDateY_i":2020 },{ "citationRef_s":"Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-02434413v1\">⟨hal-02434413⟩</a>", "title_s":["Relativistic equation of motion coupled cluster theory"], "authFullName_s":["André Severo Pereira Gomes","Valérie Vallet","Florent Réal","Loïc Halbert"], "halId_s":"hal-02434413", "docType_s":"COMM", "producedDateY_i":2020 },{ "citationRef_s":"Dalton Transactions, 2020, 49 (10), pp.3293-3303. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/d0dt00125b\">⟨10.1039/d0dt00125b⟩</a>", "citationFull_s":"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, 2020, 49 (10), pp.3293-3303. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/d0dt00125b\">⟨10.1039/d0dt00125b⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02486581v1\">⟨hal-02486581⟩</a>", "title_s":["Carbon-Sulfur Bond Strength in Methanesulfinate and Benzenesulfinate Ligands Directs Decomposition of Np(V) and Pu(V) Coordination Complexes"], "authFullName_s":["Valérie Vallet","Yu Gong","Mohammad Saab","Florent Réal","John Gibson"], "halId_s":"hal-02486581", "docType_s":"ART", "producedDateY_i":2020 },{ "citationRef_s":"Inorganic Chemistry, 2020, 59 (9), pp.5896-5906. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.inorgchem.9b03614\">⟨10.1021/acs.inorgchem.9b03614⟩</a>", "citationFull_s":"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, 2020, 59 (9), pp.5896-5906. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.inorgchem.9b03614\">⟨10.1021/acs.inorgchem.9b03614⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02407977v1\">⟨hal-02407977⟩</a>", "title_s":["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"], "authFullName_s":["Hanna Oher","Thomas Vercouter","Florent Réal","Valérie Vallet"], "halId_s":"hal-02407977", "docType_s":"ART", "producedDateY_i":2020 },{ "citationRef_s":"The Journal of Chemical Physics, 2019, 151 (17), pp.174504. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.5109777\">⟨10.1063/1.5109777⟩</a>", "citationFull_s":"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. The Journal of Chemical Physics, 2019, 151 (17), pp.174504. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.5109777\">⟨10.1063/1.5109777⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02355191v1\">⟨hal-02355191⟩</a>", "title_s":["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"], "authFullName_s":["Céline Houriez","Florent Réal","Valérie Vallet","Michael Mautner","Michel Masella"], "halId_s":"hal-02355191", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"Inorganic Chemistry, 2019, 58, pp.14507-14521. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.inorgchem.9b02096\">⟨10.1021/acs.inorgchem.9b02096⟩</a>", "citationFull_s":"Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot, Valérie Vallet. Accurate Predictions of Volatile Plutonium Thermodynamic Properties. Inorganic Chemistry, 2019, 58, pp.14507-14521. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.inorgchem.9b02096\">⟨10.1021/acs.inorgchem.9b02096⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02151801v1\">⟨hal-02151801⟩</a>", "title_s":["Accurate Predictions of Volatile Plutonium Thermodynamic Properties"], "authFullName_s":["Sophie Kervazo","Florent Réal","André Severo Pereira Gomes","François Virot","Valérie Vallet"], "halId_s":"hal-02151801", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"COLLOQUE MÉTALLO-MIX -- Les éléments métalliques : un trait d’union entre les sciences, CNRS MITI, Oct 2019, Paris, France", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-02305367v1\">⟨hal-02305367⟩</a>", "title_s":["Caractérisation des Radioéléments par Modélisation Moléculaire"], "authFullName_s":["Valérie Vallet","Florent Réal","André Severo Pereira Gomes"], "halId_s":"hal-02305367", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"11th International conference on Nuclear Criticality Safety, ICNC 2019, Sep 2019, PARIS, France", "citationFull_s":"Ichou Raphaëlle, Vaibhav Jaiswal, Luiz Leal, Florent Réal, Valérie Vallet. Testing thermal scattering law for light water at 600 k using vesta 2.2.0 depletion calculations. 11th International conference on Nuclear Criticality Safety, ICNC 2019, Sep 2019, PARIS, France. <a target=\"_blank\" href=\"https://hal.science/hal-02463773v1\">⟨hal-02463773⟩</a>", "title_s":["Testing thermal scattering law for light water at 600 k using vesta 2.2.0 depletion calculations"], "authFullName_s":["Ichou Raphaëlle","Vaibhav Jaiswal","Luiz Leal","Florent Réal","Valérie Vallet"], "halId_s":"hal-02463773", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"17th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2019, Kyoto, Japan. <a target=\"_blank\" href=\"http://web.apollon.nta.co.jp/migration2019/index.html\"></a>, 2019", "citationFull_s":"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. <a target=\"_blank\" href=\"http://web.apollon.nta.co.jp/migration2019/index.html\"></a>, 2019. <a target=\"_blank\" href=\"https://hal.science/hal-02282363v1\">⟨hal-02282363⟩</a>", "title_s":["Impact of temperature on the complexation of Eu(III) and Cm(III) with aqueous phosphates"], "authFullName_s":["Norbert Jordan","Nina Huittinen","Isabelle Jessat","Florent Réal","Valérie Vallet","Sebastian Starke","Maximilian Demnitz","Henry Lösch","Vinzenz Brendler"], "halId_s":"hal-02282363", "docType_s":"POSTER", "producedDateY_i":2019 },{ "citationRef_s":"12th European Conference on Computational Theoretical Chemistry, Sep 2019, Perugia, Italy", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-03145191v1\">⟨hal-03145191⟩</a>", "title_s":["Theoretical study of Plutonium complexes with monoamides"], "authFullName_s":["Abdelmounaim Failali","Dominique Guillaumont","Eléonor Acher","Valérie Vallet","Florent Réal"], "halId_s":"hal-03145191", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-02157296v1\">⟨hal-02157296⟩</a>", "title_s":["Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians","Methods based on the coupled cluster ansatz and employing four-component Hamiltonians are particularly appealing in treating the electronic structure of molecules containing heavy centers, due to their ecient treatment of electron correlation and spin-orbit coupling (SOC) [1] on the same footing, up to and including the superheavy elements, as well as to serve as benchmark to more approximate relativistic Hamiltonians, notably those where SOC is treated more approximately (see for instance [2] and references therein).In this contribution we discuss our recent implementation [3] in the Dirac program [4] of the equation of motion coupled cluster method for excitation energies (EOM-EE-CCSD), single electron attachment (EOM-EA-CCSD) and single electron detachment (EOM-IPCCSD). We showcase the method by addressing the determination of the low-lying statesof oxide radicals of group 17 elements (XO, X = Cl, Br, I, At, Ts), the excited and ionized states of the PuO2 molecule in the gas phase [5], as well as the ionization energies of halide ions in water droplets [6]. In the latter case, we use the frozen density embedding approach to combine EOM-IP-CCSD (for the halogens) and the SAOP model potential (for the water molecules) to determine the ionization energies for the complete halide droplet system, while sampling different nuclear configurations with snapshots obtained from classical molecular dynamics simulations with polarizable force fields [7].This work has been supported by the French national agency for research, contract ANR-11-LABX-0005 chemical and physical properties of the atmosphere (CaPPA).References1. T. Fleig, Chem. Phys., 2 (2012) 395 ; T. Saue, ChemPhysChem, 12 (2011) 30772. E. Epifanovsky et al, J. Phys. Chem., 143 (2015) 064102 ; Z. Cao, Z. Li, F. Wang,W. Liu, Phys. Chem. Chem. Phys., 19 (2017) 3713 ; L. Cheng, F. Wang, J. F. Stanton,J. Gauss, J. Phys. Chem., 148 (2018) 0441083. A. Shee, T. Saue, L. Visscher, A. S. P. Gomes, J. Phys. Chem., 149 (2018) 1741134. http://diracprogram.org5. S. Kervazo, F. Real, F. Virot, A. S. P. Gomes, V. Vallet arXiv:1906.03157 (2019)6. Y. Bouchafra, A. Shee, F. Real, V. Vallet, A. S. P. Gomes Phys. Rev. Lett., 121 (2018)2660017. F. Real et al, J. Chem. Phys., 144, (2016) 124513"], "authFullName_s":["Yassine Bouchafra","Loïc Halbert","Florent Réal","Valérie Vallet","François Virot","Avijit Shee","Trond Saue","Lucas Visscher","André Severo Pereira Gomes"], "halId_s":"hal-02157296", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-02020843v1\">⟨hal-02020843⟩</a>", "title_s":["Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée"], "authFullName_s":["Valérie Vallet","Florent Réal","André Severo Pereira Gomes"], "halId_s":"hal-02020843", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-02142438v1\">⟨hal-02142438⟩</a>", "title_s":["Modélisation réaliste de la spectroscopie électronique du Pa(IV) en solution aqueuse"], "authFullName_s":["Florent Réal","Eléonor Acher","Michel Masella","Valérie Vallet"], "halId_s":"hal-02142438", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Rencontres Prospectives 2019 : \"Modélisations multi-échelle\", Jun 2019, Nantes, France", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-02486854v1\">⟨hal-02486854⟩</a>", "title_s":["Vision lilloise de la modélisation moléculaire de systèmes complexes environnés"], "authFullName_s":["Florent Réal","Denis Duflot","André Severo Pereira Gomes","Daniel Peláez","Céline Toubin","Valérie Vallet"], "halId_s":"hal-02486854", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-02084017v1\">⟨hal-02084017⟩</a>", "title_s":["Exploring excited state potential energy profile and luminescence properties of uranyl complexes by TRLFS and ab initio methods"], "authFullName_s":["Hanna Oher","Florent Réal","Valérie Vallet","Thomas Vercouter"], "halId_s":"hal-02084017", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Journal of Computational Chemistry, 2019, 49, pp.1209-1218. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jcc.25779\">⟨10.1002/jcc.25779⟩</a>", "citationFull_s":"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, 2019, 49, pp.1209-1218. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jcc.25779\">⟨10.1002/jcc.25779⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01987259v1\">⟨hal-01987259⟩</a>", "title_s":["Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and cabroxylates in aqueous environment"], "authFullName_s":["Florent Réal","Valérie Vallet","Michel Masella"], "halId_s":"hal-01987259", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"257th American Chemical Society National Meeting, American Chemical Society, Jan 2019, Orlando, United States", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-01980637v1\">⟨hal-01980637⟩</a>", "title_s":["Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations"], "authFullName_s":["Yassine Bouchafra","Avijit Shee","Florent Réal","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-01980637", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Physical Review Letters, 2018, 121, pp.266001. <a target=\"_blank\" href=\"https://dx.doi.org/10.1103/PhysRevLett.121.266001\">⟨10.1103/PhysRevLett.121.266001⟩</a>", "citationFull_s":"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, 2018, 121, pp.266001. <a target=\"_blank\" href=\"https://dx.doi.org/10.1103/PhysRevLett.121.266001\">⟨10.1103/PhysRevLett.121.266001⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01913278v1\">⟨hal-01913278⟩</a>", "title_s":["Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory"], "authFullName_s":["Yassine Bouchafra","Avijit Shee","Florent Réal","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-01913278", "docType_s":"ART", "producedDateY_i":2018 },{ "citationRef_s":"4th International Workshop on Advanced Techniques in Actinide Spectroscopy, Nov 2018, Nice, France. <a target=\"_blank\" href=\"http://univ-cotedazur.fr/labs/icn/fr/contents/news/ATAS2018/\"></a>, 2018", "citationFull_s":"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. <a target=\"_blank\" href=\"http://univ-cotedazur.fr/labs/icn/fr/contents/news/ATAS2018/\"></a>, 2018. <a target=\"_blank\" href=\"https://cea.hal.science/cea-02338736v1\">⟨cea-02338736⟩</a>", "title_s":["Exploring excited state potential energy profile and luminescence properties of uranyl complexes by combination of TRLFS and $ab\\ initio$ methods"], "authFullName_s":["Hanna Oher","Florent Réal","Thomas Vercouter","Valérie Vallet"], "halId_s":"cea-02338736", "docType_s":"POSTER", "producedDateY_i":2018 },{ "citationRef_s":"Journée de la solvatation, Oct 2018, Lille, France", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-03315753v1\">⟨hal-03315753⟩</a>", "title_s":["Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations"], "authFullName_s":["Florent Réal","Valérie Vallet","Yassine Bouchafra","André Severo Pereira Gomes"], "halId_s":"hal-03315753", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"PHYTRA4 - The 4th International Conference on Physics and Technology of Reactors and Applications, Sep 2018, Marrakech, Morocco", "citationFull_s":"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 4th International Conference on Physics and Technology of Reactors and Applications, Sep 2018, Marrakech, Morocco. <a target=\"_blank\" href=\"https://hal.science/hal-02377307v1\">⟨hal-02377307⟩</a>", "title_s":["Evaluation of thermal scattering law for light water based on new time-of-flight measurements at the Institute Laue-Langevin (ILL)"], "authFullName_s":["Jaiswal Vaibhav","Luiz Leal","Nicolas Leclaire","Florent Réal","Valérie Vallet"], "halId_s":"hal-02377307", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-02961202v1\">⟨hal-02961202⟩</a>", "title_s":["Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure"], "authFullName_s":["Sophie Kervazo","Florent Réal","François Virot","André Severo Pereira Gomes","Valérie Vallet"], "halId_s":"hal-02961202", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland. <a target=\"_blank\" href=\"http://icfe10.epfl.ch\"></a>, 2018", "citationFull_s":"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. <a target=\"_blank\" href=\"http://icfe10.epfl.ch\"></a>, 2018. <a target=\"_blank\" href=\"https://shs.hal.science/halshs-01806876v1\">⟨halshs-01806876⟩</a>", "title_s":["Realistic ab initio spectroscopy of f elements in aqueous solution"], "authFullName_s":["Florent Réal","Valérie Vallet"], "halId_s":"halshs-01806876", "docType_s":"POSTER", "producedDateY_i":2018 },{ "citationRef_s":"Inorganic Chemistry, 2018, 57, pp.10111-10121. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.inorgchem.8b01224\">⟨10.1021/acs.inorgchem.8b01224⟩</a>", "citationFull_s":"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. 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Séminaire Modélisation multi-échelle - Applications aux procédés physico-chimiques, Feb 2013, Paris, France. <a target=\"_blank\" href=\"https://hal.science/hal-01077529v1\">⟨hal-01077529⟩</a>", "title_s":["Accurate many-body force-fields for radionuclides macroscopic modeling"], "authFullName_s":["Florent Réal","Bernd Schimmelpfennig","Michel Masella","Valérie Vallet","Michael Trumm"], "halId_s":"hal-01077529", "docType_s":"COMM", "producedDateY_i":2013 },{ "citationRef_s":"Advanced Techniques in Actinide Spectroscopy (ATAS), Nov 2012, Dresden, Germany. <a target=\"_blank\" href=\"https://www.hzdr.de/db/Cms?pNid=3067\"></a>, 2012", "citationFull_s":"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. <a target=\"_blank\" href=\"https://www.hzdr.de/db/Cms?pNid=3067\"></a>, 2012. <a target=\"_blank\" href=\"https://hal.science/hal-01273521v1\">⟨hal-01273521⟩</a>", "title_s":["Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution"], "authFullName_s":["Valérie Vallet","Florent Réal","Yansel Omar Guerrero Martínez","Michael Trumm","Bernd Schimmelpfennig","Michel Masella"], "halId_s":"hal-01273521", "docType_s":"POSTER", "producedDateY_i":2012 },{ "citationRef_s":"Les XIIIèmes Journées Nationales de Radiochimie, Oct 2012, Nantes, France. <a target=\"_blank\" href=\"http://www.mines-nantes.fr/fr/Actualites/Accueil/4-et-5-octobre-Les-XIIIemes-Journees-Nationales-de-Radiochimie\"></a>, 2012", "citationFull_s":"Julie Champion, M. Le Ferrec, Gilles F 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. <a target=\"_blank\" href=\"http://www.mines-nantes.fr/fr/Actualites/Accueil/4-et-5-octobre-Les-XIIIemes-Journees-Nationales-de-Radiochimie\"></a>, 2012. <a target=\"_blank\" href=\"https://hal.science/hal-01273504v1\">⟨hal-01273504⟩</a>", "title_s":["Combined experimental and theoretical investigations of the heavy highlight electromobility. (I- and At-)"], "authFullName_s":["Julie Champion","M. Le Ferrec","Gilles F Montavon","Florent Réal","Tarah Ayed","Yansel Omar Guerrero Martínez","Andre Severo Pereira Gomes","Valérie Vallet","Nicolas Galland","Michel Masella"], "halId_s":"hal-01273504", "docType_s":"POSTER", "producedDateY_i":2012 },{ "citationRef_s":"48th Symposium on Theoretical Chemistry (STC 2012), Sep 2012, Karlsruhe, Germany. <a target=\"_blank\" href=\"http://www.ipc.kit.edu/stc2012/\"></a>, 2012", "citationFull_s":"Andre Severo Pereira Gomes, Christoph R. 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. <a target=\"_blank\" href=\"http://www.ipc.kit.edu/stc2012/\"></a>, 2012. <a target=\"_blank\" href=\"https://hal.science/hal-01273509v1\">⟨hal-01273509⟩</a>", "title_s":["Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding"], "authFullName_s":["Andre Severo Pereira Gomes","Christoph R. Jacob","Florent Réal","Lucas Visscher","Valérie Vallet"], "halId_s":"hal-01273509", "docType_s":"POSTER", "producedDateY_i":2012 },{ "citationRef_s":"14th ICQC (International Conference of Quantum Chemistry), Jun 2012, Boulder, United States. <a target=\"_blank\" href=\"http://www.colorado.edu/chemistry/icqc2012/\"></a>, 2012", "citationFull_s":"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. <a target=\"_blank\" href=\"http://www.colorado.edu/chemistry/icqc2012/\"></a>, 2012. <a target=\"_blank\" href=\"https://hal.science/hal-01273482v1\">⟨hal-01273482⟩</a>", "title_s":["Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution"], "authFullName_s":["Valérie Vallet","Florent Réal","Yansel Omar Guerrero Martínez","Michael Trumm","Bernd Schimmelpfennig","Michel Masella"], "halId_s":"hal-01273482", "docType_s":"POSTER", "producedDateY_i":2012 },{ "citationRef_s":"The Journal of Chemical Physics, 2012, 136, pp.044509. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.3678294\">⟨10.1063/1.3678294⟩</a>", "citationFull_s":"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-.. The Journal of Chemical Physics, 2012, 136, pp.044509. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.3678294\">⟨10.1063/1.3678294⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00786658v1\">⟨hal-00786658⟩</a>", "title_s":["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-."], "authFullName_s":["Michael Trumm","Yansel Omar Guerrero Martínez","Florent Réal","Michel Masella","Valérie Vallet","Bernd Schimmelpfennig"], "halId_s":"hal-00786658", "docType_s":"ART", "producedDateY_i":2012 },{ "citationRef_s":"Journal of Physical Chemistry B, 2010, 114, pp.15913. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp108061s\">⟨10.1021/jp108061s⟩</a>", "citationFull_s":"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, 2010, 114, pp.15913. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp108061s\">⟨10.1021/jp108061s⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00567307v1\">⟨hal-00567307⟩</a>", "title_s":["Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent"], "authFullName_s":["Florent Réal","Michael Trumm","Valérie Vallet","Bernd Schimmelpfennig","Michel Masella","Jean-Pierre Flament"], "halId_s":"hal-00567307", "docType_s":"ART", "producedDateY_i":2010 },{ "citationRef_s":"The Journal of Chemical Physics, 2009, 131, pp.194501. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.3259048\">⟨10.1063/1.3259048⟩</a>", "citationFull_s":"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, 2009, 131, pp.194501. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.3259048\">⟨10.1063/1.3259048⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00433223v1\">⟨hal-00433223⟩</a>", "title_s":["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+"], "authFullName_s":["Florent Réal","Belén Ordejón","Valérie Vallet","Jean-Pierre Flament","Joël Schamps"], "halId_s":"hal-00433223", "docType_s":"ART", "producedDateY_i":2009 },{ "citationRef_s":"Réunion du GDR2758 ``Agrégation, fragmentation et thermodynamique de systèmes moléculaires complexes isolés'', Nov 2009, Toulouse, France", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-02961018v1\">⟨hal-02961018⟩</a>", "title_s":["Molecules in condensed phase, the ab initio way: using embedding methods to calculate local properties of large-scale systems"], "authFullName_s":["André Severo Pereira Gomes","Valérie Vallet","Christoph R Jacob","Florent Réal","Lucas Visscher"], "halId_s":"hal-02961018", "docType_s":"COMM", "producedDateY_i":2009 },{ "citationRef_s":"The Journal of Chemical Physics, 2009, 131, pp.054107. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.3187032\">⟨10.1063/1.3187032⟩</a>", "citationFull_s":"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, 2009, 131, pp.054107. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.3187032\">⟨10.1063/1.3187032⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01373289v1\">⟨hal-01373289⟩</a>", "title_s":["On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating $f^0$ actinide species."], "authFullName_s":["Emmanuel Fromager","Florent Réal","Pernilla Wåhlin","Ulf Wahlgren","Hans Jørgen Aa Jensen"], "halId_s":"hal-01373289", "docType_s":"ART", "producedDateY_i":2009 },{ "citationRef_s":"Journal of Physical Chemistry A, 2009, 113, pp.12504---12511. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp903758c\">⟨10.1021/jp903758c⟩</a>", "citationFull_s":"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, 2009, 113, pp.12504---12511. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp903758c\">⟨10.1021/jp903758c⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00410184v1\">⟨hal-00410184⟩</a>", "title_s":["Benchmarking Electronic Structure Calculations on the Bare UO22+ ion: How Different are Single and Multireference Electron Correlation Methods?"], "authFullName_s":["Florent Réal","Andre Severo Pereira Gomes","Lucas Visscher","Valérie Vallet","Ephraim Eliav"], "halId_s":"hal-00410184", "docType_s":"ART", "producedDateY_i":2009 },{ "citationRef_s":"Journal of Physical Chemistry A, 2009, 113, pp.1420. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp809108h\">⟨10.1021/jp809108h⟩</a>", "citationFull_s":"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, 2009, 113, pp.1420. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp809108h\">⟨10.1021/jp809108h⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00410180v1\">⟨hal-00410180⟩</a>", "title_s":["Ab initio theoretical study of the electronic structure of UO2+ and [UO2(CO3)3]5"], "authFullName_s":["Fernando Ruiperéz","Cécile Danilo","Florent Réal","Jean-Pierre Flament","Valérie Vallet","Ulf Wahlgren"], "halId_s":"hal-00410180", "docType_s":"ART", "producedDateY_i":2009 },{ "citationRef_s":"Physical Chemistry Chemical Physics, 2009, 11, pp.1719. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/B817361C\">⟨10.1039/B817361C⟩</a>", "citationFull_s":"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, 2009, 11, pp.1719. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/B817361C\">⟨10.1039/B817361C⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00877921v1\">⟨hal-00877921⟩</a>", "title_s":["Influence of the geometry of a hydrogen bond on conformational stability: a theoretical and experimental study of ethyl carbamate"], "authFullName_s":["Manuel Goubet","Roman A. Motiyenko","Florent Réal","Laurent Margulès","Thérèse R Huet","Pierre Asselin","Pascale Soulard","Adam Krasnicki","Zbigniew Kisiel","Eugen A. Alekseev"], "halId_s":"hal-00877921", "docType_s":"ART", "producedDateY_i":2009 },{ "citationRef_s":"Journal of the American Chemical Society, 2008, 130 (35), pp.11742-11751. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/ja8026407\">⟨10.1021/ja8026407⟩</a>", "citationFull_s":"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, 2008, 130 (35), pp.11742-11751. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/ja8026407\">⟨10.1021/ja8026407⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04218366v1\">⟨hal-04218366⟩</a>", "title_s":["Ab Initio Study of the Mechanism for Photoinduced Yl-Oxygen Exchange in Uranyl(VI) in Acidic Aqueous Solution"], "authFullName_s":["Florent Réal","Valérie Vallet","Ulf Wahlgren","Ingmar Grenthe"], "halId_s":"hal-04218366", "docType_s":"ART", "producedDateY_i":2008 },{ "citationRef_s":"The Journal of Chemical Physics, 2007, 127, pp.214302", "citationFull_s":"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, 2007, 127, pp.214302. <a target=\"_blank\" href=\"https://hal.science/hal-00186596v1\">⟨hal-00186596⟩</a>", "title_s":["Theoretical investigation of the energies and geometries of photo-excited uranyl(VI) ion: a comparison between wave-function theory and density functional theory"], "authFullName_s":["Florent Réal","Valérie Vallet","Ulf Wahlgren","Christel Marian"], "halId_s":"hal-00186596", "docType_s":"ART", "producedDateY_i":2007 },{ "citationRef_s":"International Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. pp.979-983", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-00158907v1\">⟨hal-00158907⟩</a>", "title_s":["Spectroscopy and photochemistry of uranyl(VI)."], "authFullName_s":["Florent Réal","Valérie Vallet","Ulf Wahlgren","Ingmar Grenthe"], "halId_s":"hal-00158907", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"Optical Materials, 2003, 24 (1-2), pp.221-230. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/S0925-3467(03)00128-9\">⟨10.1016/S0925-3467(03)00128-9⟩</a>", "citationFull_s":"J Schamps, J.P Flament, Florent Réal, I Noiret. Ab initio simulation of photoluminescence: Bi3+ in Y2O3 (S6 site). Optical Materials, 2003, 24 (1-2), pp.221-230. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/S0925-3467(03)00128-9\">⟨10.1016/S0925-3467(03)00128-9⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04218368v1\">⟨hal-04218368⟩</a>", "title_s":["Ab initio simulation of photoluminescence: Bi3+ in Y2O3 (S6 site)"], "authFullName_s":["J Schamps","J.P Flament","Florent Réal","I Noiret"], "halId_s":"hal-04218368", "docType_s":"ART", "producedDateY_i":2003 }] } }

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Florent Réal

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