Valérie Vallet

Directrice de recherche epst

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

Publications

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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":"Chemical Communications, In press, <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D4CC04522J\">⟨10.1039/D4CC04522J⟩</a>", "citationFull_s":"Tamara Shaaban, Hanna Oher, Jean Aupiais, Julie Champion, André Severo Pereira Gomes, et al.. Is the protactinium(V) mono-oxo bond weaker than what we thought?. Chemical Communications, In press, <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":"ATAS-AnXAS 2024, Oct 2024, Karlsruhe, Germany. <a target=\"_blank\" href=\"https://atas-anxas-2024.ine.kit.edu/\"></a>, 2024", "citationFull_s":"Tamara Shaaban, C. Le Naour, Hanna Oher, Titouan Aubert, Pier lorenzo Solari, et al.. Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) Complexes. ATAS-AnXAS 2024, Oct 2024, Karlsruhe, Germany. <a target=\"_blank\" href=\"https://atas-anxas-2024.ine.kit.edu/\"></a>, 2024. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04622602v1\">⟨hal-04622602⟩</a>", "title_s":["Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) Complexes"], "authFullName_s":["Tamara Shaaban","C. Le Naour","Hanna Oher","Titouan Aubert","Pier lorenzo Solari","Tim Burrow","Myrtille O.J.Y. Hunault","Florent Réal","Valérie Vallet","Melody Maloubier"], "halId_s":"hal-04622602", "docType_s":"POSTER", "producedDateY_i":2024 },{ "citationRef_s":"ATAS-AnXAS 2024, Oct 2024, Karlsruhe, Germany", "citationFull_s":"Gema Raposo-Hernández, Rafal Pappalardo, Florent Réal, Valérie Vallet, Enrique Sánchez Marcos. The Coordination Chemistry of U4+ in Aqueous Solutions: Challenges and Insights from Spectroscopy and Theory. ATAS-AnXAS 2024, Oct 2024, Karlsruhe, Germany. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04611720v1\">⟨hal-04611720⟩</a>", "title_s":["The Coordination Chemistry of U4+ in Aqueous Solutions: Challenges and Insights from Spectroscopy and Theory"], "authFullName_s":["Gema Raposo-Hernández","Rafal Pappalardo","Florent Réal","Valérie Vallet","Enrique Sánchez Marcos"], "halId_s":"hal-04611720", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"ATAS-AnXAS 2024, Oct 2024, Karlsruhe, Germany", "citationFull_s":"Melody Maloubier, Tamara Shaaban, Titouan Aubert, Valérie Vallet, Florent Réal, et al.. Complexation of Protactinium(V) with Chlorides in aqueous solution: Thermodynamic and Structural Insights. ATAS-AnXAS 2024, Oct 2024, Karlsruhe, Germany. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04622590v1\">⟨hal-04622590⟩</a>", "title_s":["Complexation of Protactinium(V) with Chlorides in aqueous solution: Thermodynamic and Structural Insights"], "authFullName_s":["Melody Maloubier","Tamara Shaaban","Titouan Aubert","Valérie Vallet","Florent Réal","Bruno Siberchicot","C. Le Naour"], "halId_s":"hal-04622590", "docType_s":"COMM", "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":"ICCC 2024 - 45th International Conference on Coordination Chemistry, Jul 2024, Fort Collins, CO, United States", "citationFull_s":"Valérie Vallet, André Severo Pereira Gomes, Florent Réal. Unlocking Actinide Chemistry: Navigating Challenges and Insights through the Virtual Laboratory. ICCC 2024 - 45th International Conference on Coordination Chemistry, Jul 2024, Fort Collins, CO, United States. <a target=\"_blank\" href=\"https://hal.science/hal-04559833v1\">⟨hal-04559833⟩</a>", "title_s":["Unlocking Actinide Chemistry: Navigating Challenges and Insights through the Virtual Laboratory"], "authFullName_s":["Valérie Vallet","André Severo Pereira Gomes","Florent Réal"], "halId_s":"hal-04559833", "docType_s":"COMM", "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":"The Journal of Chemical Physics, 2024, 160 (16), pp.162503. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0201701\">⟨10.1063/5.0201701⟩</a>", "citationFull_s":"Kevin Focke, Matteo de Santis, Mario Wolter, Jessica Martinez B, Valérie Vallet, et al.. Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages. The Journal of Chemical Physics, 2024, 160 (16), pp.162503. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0201701\">⟨10.1063/5.0201701⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04431912v1\">⟨hal-04431912⟩</a>", "title_s":["Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages"], "authFullName_s":["Kevin Focke","Matteo de Santis","Mario Wolter","Jessica Martinez B","Valérie Vallet","André Severo Pereira Gomes","Małgorzata Olejniczak","Christoph Jacob"], "halId_s":"hal-04431912", "docType_s":"ART", "producedDateY_i":2024 },{ "citationRef_s":"2024 MRS Spring Meeting, Apr 2024, Seattle, United States", "citationFull_s":"Valérie Vallet, Wilken Aldair Misael, Hanna Oher, Richard E. Wilson, André Severo Pereira Gomes. Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy. 2024 MRS Spring Meeting, Apr 2024, Seattle, United States. <a target=\"_blank\" href=\"https://hal.science/hal-04403977v1\">⟨hal-04403977⟩</a>", "title_s":["Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy"], "authFullName_s":["Valérie Vallet","Wilken Aldair Misael","Hanna Oher","Richard E. Wilson","André Severo Pereira Gomes"], "halId_s":"hal-04403977", "docType_s":"COMM", "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":"2024", "citationFull_s":"Jessica A. Martinez B., Matteo de Santis, Michele Pavanello, Valérie Vallet, André Severo Pereira Gomes. Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04431931v1\">⟨hal-04431931⟩</a>", "title_s":["Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding"], "authFullName_s":["Jessica A. Martinez B.","Matteo de Santis","Michele Pavanello","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-04431931", "docType_s":"UNDEFINED", "producedDateY_i":2024 },{ "citationRef_s":"Molecules, 2024, 29 (15), pp.3636. <a target=\"_blank\" href=\"https://dx.doi.org/10.3390/molecules29153636\">⟨10.3390/molecules29153636⟩</a>", "citationFull_s":"Yuri Bedjanian, Antoine Roose, Valérie Vallet, Manolis Romanias. Experimental and Theoretical Study of the Reaction of F2 with Thiirane. Molecules, 2024, 29 (15), pp.3636. <a target=\"_blank\" href=\"https://dx.doi.org/10.3390/molecules29153636\">⟨10.3390/molecules29153636⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04667172v1\">⟨hal-04667172⟩</a>", "title_s":["Experimental and Theoretical Study of the Reaction of F2 with Thiirane"], "authFullName_s":["Yuri Bedjanian","Antoine Roose","Valérie Vallet","Manolis Romanias"], "halId_s":"hal-04667172", "docType_s":"ART", "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":"Yanez, Manuel; Boyd, Russell J. Comprehensive Computational Chemistry, 3, Elsevier, pp.129-154, 2024, <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/B978-0-12-821978-2.00099-4\">⟨10.1016/B978-0-12-821978-2.00099-4⟩</a>", "citationFull_s":"Malgorzata Olejniczak, Valérie Vallet, André Severo Pereira Gomes. Modeling environment effect on heavy-element compounds. Yanez, Manuel; Boyd, Russell J. Comprehensive Computational Chemistry, 3, Elsevier, pp.129-154, 2024, <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/B978-0-12-821978-2.00099-4\">⟨10.1016/B978-0-12-821978-2.00099-4⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04006238v1\">⟨hal-04006238⟩</a>", "title_s":["Modeling environment effect on heavy-element compounds"], "authFullName_s":["Malgorzata Olejniczak","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-04006238", "docType_s":"COUV", "producedDateY_i":2024 },{ "citationRef_s":"Journal of Physical Chemistry A, 2023, 127 (48), pp.10104-10117. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpca.3c05383\">⟨10.1021/acs.jpca.3c05383⟩</a>", "citationFull_s":"Marion Roy, Rahma Dahmani, Valérie Vallet, Michel Masella. Early Steps in the O2 Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA. Journal of Physical Chemistry A, 2023, 127 (48), pp.10104-10117. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpca.3c05383\">⟨10.1021/acs.jpca.3c05383⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04306915v1\">⟨hal-04306915⟩</a>", "title_s":["Early Steps in the O2 Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA"], "authFullName_s":["Marion Roy","Rahma Dahmani","Valérie Vallet","Michel Masella"], "halId_s":"hal-04306915", "docType_s":"ART", "producedDateY_i":2023 },{ "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":"Webinaire du GDR SciNEE, Oct 2023, Online, France", "citationFull_s":"Shaaban Tamara, Valérie Vallet, Réal Florent. Effect of inorganic ligands on Pa5+ and PaO3+ relative stabilities: A computational study. Webinaire du GDR SciNEE, Oct 2023, Online, France. <a target=\"_blank\" href=\"https://hal.science/hal-04210673v1\">⟨hal-04210673⟩</a>", "title_s":["Effect of inorganic ligands on Pa5+ and PaO3+ relative stabilities: A computational study"], "authFullName_s":["Shaaban Tamara","Valérie Vallet","Réal Florent"], "halId_s":"hal-04210673", "docType_s":"COMM", "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", "citationFull_s":"Hanna Oher, Jeremy Delafoulhouze, Eric Renault, Valérie Vallet, Rémi Maurice. Coordination and thermodynamic properties of aqueous protactinium(V) by computational chemistry techniques. Migration 2023, Sep 2023, Nantes, France. <a target=\"_blank\" href=\"https://hal.science/hal-04011371v1\">⟨hal-04011371⟩</a>", "title_s":["Coordination and thermodynamic properties of aqueous protactinium(V) by computational chemistry techniques"], "authFullName_s":["Hanna Oher","Jeremy Delafoulhouze","Eric Renault","Valérie Vallet","Rémi Maurice"], "halId_s":"hal-04011371", "docType_s":"COMM", "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":"Quantum Science Gathering - Château Balleroy, Sep 2023, Balleroy, France", "citationFull_s":"Valérie Vallet. Relativistic Quantum Chemistry - Exploring the electronic structure of Ln and An systems. Quantum Science Gathering - Château Balleroy, Sep 2023, Balleroy, France. <a target=\"_blank\" href=\"https://hal.science/hal-04209185v1\">⟨hal-04209185⟩</a>", "title_s":["Relativistic Quantum Chemistry - Exploring the electronic structure of Ln and An systems"], "authFullName_s":["Valérie Vallet"], "halId_s":"hal-04209185", "docType_s":"COMM", "producedDateY_i":2023 },{ "citationRef_s":"European Conference on Computational and Theoretical Chemistry (CompChem 2023), Aug 2023, Thessaloniki, Greece", "citationFull_s":"Wilken Aldair Misael, Valérie Vallet, André Severo Pereira Gomes. The electronic structure of actinides tailored by relativistic quantum chemistry approaches: applications to X-ray spectroscopies. European Conference on Computational and Theoretical Chemistry (CompChem 2023), Aug 2023, Thessaloniki, Greece. <a target=\"_blank\" href=\"https://hal.science/hal-04112889v1\">⟨hal-04112889⟩</a>", "title_s":["The electronic structure of actinides tailored by relativistic quantum chemistry approaches: applications to X-ray spectroscopies"], "authFullName_s":["Wilken Aldair Misael","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-04112889", "docType_s":"COMM", "producedDateY_i":2023 },{ "citationRef_s":"Physical Chemistry Chemical Physics, 2023, 25, pp.23667-23677. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D3CP02649C\">⟨10.1039/D3CP02649C⟩</a>", "citationFull_s":"Jordan Claus, Celina Bermúdez, Valérie Vallet, Laurent Margulès, Manuel Goubet. The hydration of an oxy-polycyclic aromatic compound: the case of naphthaldehyde. Physical Chemistry Chemical Physics, 2023, 25, pp.23667-23677. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D3CP02649C\">⟨10.1039/D3CP02649C⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04186448v1\">⟨hal-04186448⟩</a>", "title_s":["The hydration of an oxy-polycyclic aromatic compound: the case of naphthaldehyde"], "authFullName_s":["Jordan Claus","Celina Bermúdez","Valérie Vallet","Laurent Margulès","Manuel Goubet"], "halId_s":"hal-04186448", "docType_s":"ART", "producedDateY_i":2023 },{ "citationRef_s":"11th international conference on f elements, Aug 2023, Strasbourg, France. <a target=\"_blank\" href=\"https://icfe11.unistra.fr/\"></a>, 2023", "citationFull_s":"Hanna Oher, Valérie Vallet, Rémi Maurice. A theoretical study of chemistry and speciation of protactinium. 11th international conference on f elements, Aug 2023, Strasbourg, France. <a target=\"_blank\" href=\"https://icfe11.unistra.fr/\"></a>, 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04085805v1\">⟨hal-04085805⟩</a>", "title_s":["A theoretical study of chemistry and speciation of protactinium"], "authFullName_s":["Hanna Oher","Valérie Vallet","Rémi Maurice"], "halId_s":"hal-04085805", "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. 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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. 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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. 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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":"Computation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France", "citationFull_s":"Valérie Vallet, Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot. Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic Properties. Computation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France. <a target=\"_blank\" href=\"https://hal.science/hal-02166496v1\">⟨hal-02166496⟩</a>", "title_s":["Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic Properties"], "authFullName_s":["Valérie Vallet","Sophie Kervazo","Florent Réal","André Severo Pereira Gomes","François Virot"], "halId_s":"hal-02166496", "docType_s":"COMM", "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":"François Virot, Mohamad Saab, Florent Réal, Valérie Vallet, Marc Philippe. ALAMBIC, a simulation tool to assess the red-oils hazards in reprocessing facilities. 49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy. <a target=\"_blank\" href=\"https://hal.science/hal-02083968v1\">⟨hal-02083968⟩</a>", "title_s":["ALAMBIC, a simulation tool to assess the red-oils hazards in reprocessing facilities"], "authFullName_s":["François Virot","Mohamad Saab","Florent Réal","Valérie Vallet","Marc Philippe"], "halId_s":"hal-02083968", "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. 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Symposium ``Computational Actinide and Transactinide Chemistry: Progress and Perspectives'' - 245th ACS National Meeting, Aug 2007, Boston, United States. <a target=\"_blank\" href=\"https://hal.science/hal-00186614v1\">⟨hal-00186614⟩</a>", "title_s":["Quantum chemical calculations of structural properties and spectroscopy of solvated actinide ions: Theory and applications"], "authFullName_s":["Valérie Vallet"], "halId_s":"hal-00186614", "docType_s":"COMM", "producedDateY_i":2007 },{ "citationRef_s":"Comptes Rendus. Chimie, 2007, 10, pp.905. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.crci.2007.03.004\">⟨10.1016/j.crci.2007.03.004⟩</a>", "citationFull_s":"Valérie Vallet, Ingmar Grenthe. On the structure and coordination of uranyl(VI) sulfate complexes in aqueous solution. Comptes Rendus. 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Journal of Luminescence, 2007, 126, pp.779. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jlumin.2006.11.015\">⟨10.1016/j.jlumin.2006.11.015⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00186604v1\">⟨hal-00186604⟩</a>", "title_s":["The 5f1 -> 6d1 luminescence spectrum of U4+ in CsGeF crystals. A quantum chemical study."], "authFullName_s":["Belén Ordejón","Valérie Vallet","Jean-Pierre Flament","Luis Seijo","Zoila Barandiarán"], "halId_s":"hal-00186604", "docType_s":"ART", "producedDateY_i":2007 },{ "citationRef_s":"Journal of Photochemistry and Photobiology A: Chemistry, 2007, 190, pp.177. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jphotochem.2007.01.018\">⟨10.1016/j.jphotochem.2007.01.018⟩</a>", "citationFull_s":"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, 2007, 190, pp.177. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jphotochem.2007.01.018\">⟨10.1016/j.jphotochem.2007.01.018⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00186611v1\">⟨hal-00186611⟩</a>", "title_s":["Photoinduced multi-mode quantum dynamics of pyrrole at the 1πσ*-S0 conical intersections"], "authFullName_s":["Zhenggang Lan","Arnaud Dupays","Valérie Vallet","Susanta Mahapatra","Wolfgang Domcke"], "halId_s":"hal-00186611", "docType_s":"ART", "producedDateY_i":2007 },{ "citationRef_s":"2007", "citationFull_s":"Valérie Vallet, Jean-Pierre Flament, Ingmar Grenthe. Quantum chemical calculations of the structure and Debye-Waller factors of actinide complexes; a comparison with experimental EXAFS data.. 2007. <a target=\"_blank\" href=\"https://hal.science/hal-00186610v1\">⟨hal-00186610⟩</a>", "title_s":["Quantum chemical calculations of the structure and Debye-Waller factors of actinide complexes; a comparison with experimental EXAFS data."], "authFullName_s":["Valérie Vallet","Jean-Pierre Flament","Ingmar Grenthe"], "halId_s":"hal-00186610", "docType_s":"OTHER", "producedDateY_i":2007 },{ "citationRef_s":"COE Workshop, Nov 2006, Tokyo, Japan", "citationFull_s":"Valérie Vallet. Ab initio EXAFS Debye-Waller factors & Spectroscopy of actinide molecules.. COE Workshop, Nov 2006, Tokyo, Japan. <a target=\"_blank\" href=\"https://hal.science/hal-00186615v1\">⟨hal-00186615⟩</a>", "title_s":["Ab initio EXAFS Debye-Waller factors & Spectroscopy of actinide molecules."], "authFullName_s":["Valérie Vallet"], "halId_s":"hal-00186615", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"The Journal of Chemical Physics, 2006, 125, pp.174709. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.2361293\">⟨10.1063/1.2361293⟩</a>", "citationFull_s":"Florent Réal, Valérie Vallet, Jean-Pierre Flament, Joël Schamps. Ab initio study of a Bi3+ impurity in Cs2NaYCl6 and Y2O3: comparison of perturbative and variational electron correlation methods. The Journal of Chemical Physics, 2006, 125, pp.174709. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.2361293\">⟨10.1063/1.2361293⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00113207v1\">⟨hal-00113207⟩</a>", "title_s":["Ab initio study of a Bi3+ impurity in Cs2NaYCl6 and Y2O3: comparison of perturbative and variational electron correlation methods"], "authFullName_s":["Florent Réal","Valérie Vallet","Jean-Pierre Flament","Joël Schamps"], "halId_s":"hal-00113207", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"The Journal of Chemical Physics, 2006, 125, pp.164327. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.2363193\">⟨10.1063/1.2363193⟩</a>", "citationFull_s":"Sabyashachi Mishra, Valérie Vallet, Leonid Poluyanov, Wolfgang Domcke. Calculation of the vibronic structure of the photodetachment spectra of CCCl- and CCBr-. The Journal of Chemical Physics, 2006, 125, pp.164327. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.2363193\">⟨10.1063/1.2363193⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00113209v1\">⟨hal-00113209⟩</a>", "title_s":["Calculation of the vibronic structure of the photodetachment spectra of CCCl- and CCBr"], "authFullName_s":["Sabyashachi Mishra","Valérie Vallet","Leonid Poluyanov","Wolfgang Domcke"], "halId_s":"hal-00113209", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"ICCMSE 2006, Oct 2006, Chania, Greece", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-00186616v1\">⟨hal-00186616⟩</a>", "title_s":["The importance of electron correlation and intermediate coupling in the spectroscopy of actinide molecules"], "authFullName_s":["Cécile Danilo","Pernilla Wåhlin","Valérie Vallet","Jean-Pierre Flament","Ulf Wahlgren"], "halId_s":"hal-00186616", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"Chitel 2006, Sep 2006, Carthage, Tunisia", "citationFull_s":"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. <a target=\"_blank\" href=\"https://hal.science/hal-00186619v1\">⟨hal-00186619⟩</a>", "title_s":["Importance de la corrélation électronique et du couplage intermédiaire pour l'étude de la spectroscopie électronique des compos ́es d'atomes lourds."], "authFullName_s":["Valérie Vallet"], "halId_s":"hal-00186619", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"Actinide-XAS-2006, Sep 2006, Karlsruhe, Germany", "citationFull_s":"Valérie Vallet. Quantum chemical calculations of structures and Debye-Waller factors of actinide complexes; a comparison with EXAFS data. Actinide-XAS-2006, Sep 2006, Karlsruhe, Germany. <a target=\"_blank\" href=\"https://hal.science/hal-02961006v1\">⟨hal-02961006⟩</a>", "title_s":["Quantum chemical calculations of structures and Debye-Waller factors of actinide complexes; a comparison with EXAFS data"], "authFullName_s":["Valérie Vallet"], "halId_s":"hal-02961006", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"The Journal of Chemical Physics, 2006, 124, pp.184105. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.2196408\">⟨10.1063/1.2196408⟩</a>", "citationFull_s":"Jingriu Li, Clemens Woywod, Valérie Vallet, Christoph Meier. Investigation of the dynamics of two coupled oscillators with mixed quantum-classical methods. The Journal of Chemical Physics, 2006, 124, pp.184105. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.2196408\">⟨10.1063/1.2196408⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00104993v1\">⟨hal-00104993⟩</a>", "title_s":["Investigation of the dynamics of two coupled oscillators with mixed quantum-classical methods"], "authFullName_s":["Jingriu Li","Clemens Woywod","Valérie Vallet","Christoph Meier"], "halId_s":"hal-00104993", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"Very Heavy Metal, May 2006, Saint Chély d'Aubrac, France", "citationFull_s":"Valérie Vallet, Cécile Danilo, Pernilla Wåhlin, Jean-Pierre Flament, Ulf Wahlgren. The importance of electron correlation and intermediate coupling in the spectroscopy of actinides molecules. Very Heavy Metal, May 2006, Saint Chély d'Aubrac, France. <a target=\"_blank\" href=\"https://hal.science/hal-03315631v1\">⟨hal-03315631⟩</a>", "title_s":["The importance of electron correlation and intermediate coupling in the spectroscopy of actinides molecules"], "authFullName_s":["Valérie Vallet","Cécile Danilo","Pernilla Wåhlin","Jean-Pierre Flament","Ulf Wahlgren"], "halId_s":"hal-03315631", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"ChemPhysChem, 2006, 7, pp.723. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/cphc.200500554\">⟨10.1002/cphc.200500554⟩</a>", "citationFull_s":"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, 2006, 7, pp.723. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/cphc.200500554\">⟨10.1002/cphc.200500554⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00104996v1\">⟨hal-00104996⟩</a>", "title_s":["Importance of spin-orbit coupling for the assignment of the photodetachment spectra of AuX2- (X=Cl, Br, and I)"], "authFullName_s":["Sabyashachi Mishra","Valérie Vallet","Wolfgang Domcke"], "halId_s":"hal-00104996", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"The Journal of Chemical Physics, 2006, 124, pp.044317. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.2161186\">⟨10.1063/1.2161186⟩</a>", "citationFull_s":"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. The Journal of Chemical Physics, 2006, 124, pp.044317. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.2161186\">⟨10.1063/1.2161186⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00104994v1\">⟨hal-00104994⟩</a>", "title_s":["Calculation of the vibronic structure of the X 2Pi photoelectron spectra of XCN, X=F, Cl, and Br"], "authFullName_s":["Sabyashachi Mishra","Valérie Vallet","Leonid Poluyanov","Wolfgang Domcke"], "halId_s":"hal-00104994", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"Theoretica Chimica Acta, 2006, 115, pp.140-160. <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/s00214-005-0051-7\">⟨10.1007/s00214-005-0051-7⟩</a>", "citationFull_s":"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. <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/s00214-005-0051-7\">⟨10.1007/s00214-005-0051-7⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00104999v1\">⟨hal-00104999⟩</a>", "title_s":["Actinide Chemistry in Solution, Quantum Chemical Methods and Models"], "authFullName_s":["Valérie Vallet","Peter Macak","Ulf Wahlgren","Ingmar Grenthe"], "halId_s":"hal-00104999", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"Coordination Chemistry Reviews, 2006, 250, pp.784-815. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.ccr.2005.10.005\">⟨10.1016/j.ccr.2005.10.005⟩</a>", "citationFull_s":"Zoltan Szabó, Valérie Vallet, Takashi Toraishi, Ingmar Grenthe. Solution coordination chemistry of actinides: Thermodynamics, structure and reaction mechanisms. Coordination Chemistry Reviews, 2006, 250, pp.784-815. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.ccr.2005.10.005\">⟨10.1016/j.ccr.2005.10.005⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00105000v1\">⟨hal-00105000⟩</a>", "title_s":["Solution coordination chemistry of actinides: Thermodynamics, structure and reaction mechanisms"], "authFullName_s":["Zoltan Szabó","Valérie Vallet","Takashi Toraishi","Ingmar Grenthe"], "halId_s":"hal-00105000", "docType_s":"ART", "producedDateY_i":2006 },{ "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":"International Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. pp.1302-1305", "citationFull_s":"Cécile Danilo, Pernilla Wåhlin, Valérie Vallet, Jean-Pierre Flament, Ulf Wahlgren. The importance of electron correlation and intermediate coupling in the spectroscopy of actinides molecules. International Conference of Computational Methods in Sciences and Engineering 2006, 2006, Chania, Greece. pp.1302-1305. <a target=\"_blank\" href=\"https://hal.science/hal-00158909v1\">⟨hal-00158909⟩</a>", "title_s":["The importance of electron correlation and intermediate coupling in the spectroscopy of actinides molecules"], "authFullName_s":["Cécile Danilo","Pernilla Wåhlin","Valérie Vallet","Jean-Pierre Flament","Ulf Wahlgren"], "halId_s":"hal-00158909", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"The Journal of Chemical Physics, 2005, 123, pp.231103. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.2140739\">⟨10.1063/1.2140739⟩</a>", "citationFull_s":"Susanta Mahapatra, Valérie Vallet, Clemens Woywod, Horst Köppel, Wolfgang Domcke. Remarkable impact of intermode couplings on multimode vibronic dynamics: the photoelectron spectrum of CH3F. The Journal of Chemical Physics, 2005, 123, pp.231103. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.2140739\">⟨10.1063/1.2140739⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00104992v1\">⟨hal-00104992⟩</a>", "title_s":["Remarkable impact of intermode couplings on multimode vibronic dynamics: the photoelectron spectrum of CH3F"], "authFullName_s":["Susanta Mahapatra","Valérie Vallet","Clemens Woywod","Horst Köppel","Wolfgang Domcke"], "halId_s":"hal-00104992", "docType_s":"ART", "producedDateY_i":2005 },{ "citationRef_s":"The Journal of Chemical Physics, 2005, 123, pp.144307. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.2049250\">⟨10.1063/1.2049250⟩</a>", "citationFull_s":"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. 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Relativistic Effects in Heavy Elements (REHE) 2005, Apr 2005, Mülheim, Germany. <a target=\"_blank\" href=\"https://hal.science/hal-02960999v1\">⟨hal-02960999⟩</a>", "title_s":["Relativistic and correlated method for heavy elements: application to spectroscopy of transition metal complexes and actinides compounds"], "authFullName_s":["Valérie Vallet"], "halId_s":"hal-02960999", "docType_s":"COMM", "producedDateY_i":2005 },{ "citationRef_s":"227th American Chemical Society National Meeting -- Spring 2004, Mar 2004, Anaheim, United States", "citationFull_s":"Valérie Vallet. Actinide quantum chemistry: a modeling tool to study coordination chemistry and thermodynamics. 227th American Chemical Society National Meeting -- Spring 2004, Mar 2004, Anaheim, United States. <a target=\"_blank\" href=\"https://hal.science/hal-02960993v1\">⟨hal-02960993⟩</a>", "title_s":["Actinide quantum chemistry: a modeling tool to study coordination chemistry and thermodynamics"], "authFullName_s":["Valérie Vallet"], "halId_s":"hal-02960993", "docType_s":"COMM", "producedDateY_i":2004 },{ "citationRef_s":"The Journal of Chemical Physics, 2004, 121, pp.5312", "citationFull_s":"Colin J. 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. The Journal of Chemical Physics, 2004, 121, pp.5312. <a target=\"_blank\" href=\"https://hal.science/hal-00003399v1\">⟨hal-00003399⟩</a>", "title_s":["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"], "authFullName_s":["Colin J. Marsden","Carine Clavaguéra-Sarrio","Valérie Vallet","Daniel Maynau"], "halId_s":"hal-00003399", "docType_s":"ART", "producedDateY_i":2004 },{ "citationRef_s":"Migration 03, 9th International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Sep 2003, Gyeongju, South Korea", "citationFull_s":"Valérie Vallet. Quantum chemistry: a modeling tool for a better understanding of the chemistry of actinide compounds. Migration 03, 9th International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Sep 2003, Gyeongju, South Korea. <a target=\"_blank\" href=\"https://hal.science/hal-02960986v1\">⟨hal-02960986⟩</a>", "title_s":["Quantum chemistry: a modeling tool for a better understanding of the chemistry of actinide compounds"], "authFullName_s":["Valérie Vallet"], "halId_s":"hal-02960986", "docType_s":"COMM", "producedDateY_i":2003 }] } }

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