Publications and Conferences

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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-04390034\">⟨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":"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-04471812\">⟨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":"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-04403977\">⟨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-04417599\">⟨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 – a theoretical study. 53rd Journées des Actinides international conference, Apr 2024, Lille, France. <a target=\"_blank\" href=\"https://hal.science/hal-04417209\">⟨hal-04417209⟩</a>", "title_s":["Chemistry and speciation of protactinium – 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":"Molecular-Level Understanding of Atmospheric Aerosols, Apr 2024, Cargèse, France. <a target=\"_blank\" href=\"https://muoaa2024.sciencesconf.org/\"></a>, 2024", "citationFull_s":"Gilberto Alou, Alejandro Rivero Santamaría, Céline Toubin, Maurice Monnerville. Reactivity, scattering, and energetic distribution of collisions between nitric oxide and oxidized graphite: Insights from AIMD calculations. Molecular-Level Understanding of Atmospheric Aerosols, Apr 2024, Cargèse, France. <a target=\"_blank\" href=\"https://muoaa2024.sciencesconf.org/\"></a>, 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04526158\">⟨hal-04526158⟩</a>", "title_s":["Reactivity, scattering, and energetic distribution of collisions between nitric oxide and oxidized graphite: Insights from AIMD calculations"], "authFullName_s":["Gilberto Alou", "Alejandro Rivero Santamaría", "Céline Toubin", "Maurice Monnerville"], "halId_s":"hal-04526158", "docType_s":"POSTER", "producedDateY_i":2024}, { "citationRef_s":"Molecular-Level Understanding of Atmospheric Aerosols, Apr 2024, Cargèse, France", "citationFull_s":"Rawan Abouhaidar, Denis Duflot, Céline Toubin. Reaction of Maleic Acid with Ozone at the Aqueous Interface. Molecular-Level Understanding of Atmospheric Aerosols, Apr 2024, Cargèse, France. <a target=\"_blank\" href=\"https://hal.science/hal-04525067\">⟨hal-04525067⟩</a>", "title_s":["Reaction of Maleic Acid with Ozone at the Aqueous Interface"], "authFullName_s":["Rawan Abouhaidar", "Denis Duflot", "Céline Toubin"], "halId_s":"hal-04525067", "docType_s":"COMM", "producedDateY_i":2024}, { "citationRef_s":"Molecular-Level Understanding of Atmospheric Aerosols, Apr 2024, Cargèse, France. <a target=\"_blank\" href=\"https://muoaa2024.sciencesconf.org/\"></a>, 2024", "citationFull_s":"Rawan Abouhaidar, Denis Duflot, Barbara Wyslouzil, Céline Toubin. Molecular Dynamics Simulation of Freezing of Aqueous Alcohol Surfaces: Investigating the Isomer Effect. Molecular-Level Understanding of Atmospheric Aerosols, Apr 2024, Cargèse, France. <a target=\"_blank\" href=\"https://muoaa2024.sciencesconf.org/\"></a>, 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04526168\">⟨hal-04526168⟩</a>", "title_s":["Molecular Dynamics Simulation of Freezing of Aqueous Alcohol Surfaces: Investigating the Isomer Effect"], "authFullName_s":["Rawan Abouhaidar", "Denis Duflot", "Barbara Wyslouzil", "Céline Toubin"], "halId_s":"hal-04526168", "docType_s":"POSTER", "producedDateY_i":2024}, { "citationRef_s":"2024", "citationFull_s":"Kevin Focke, Matteo de Santis, Mario Wolter, Jessica A. Martinez B, Valérie Vallet, et al.. Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04431912\">⟨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 A. Martinez B", "Valérie Vallet", "André Severo Pereira Gomes", "Małgorzata Olejniczak", "Christoph R. Jacob"], "halId_s":"hal-04431912", "docType_s":"UNDEFINED", "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-04431931\">⟨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":"Journal of Chemical Theory and Computation, 2024, 20 (2), pp.677-694. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.3c00812\">⟨10.1021/acs.jctc.3c00812⟩</a>", "citationFull_s":"Xiang Yuan, Loïc Halbert, Johann Valentin Pototschnig, Anastasios Papadopoulos, Sonia Coriani, et al.. Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures. Journal of Chemical Theory and Computation, 2024, 20 (2), pp.677-694. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.3c00812\">⟨10.1021/acs.jctc.3c00812⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04172087\">⟨hal-04172087⟩</a>", "title_s":["Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures"], "authFullName_s":["Xiang Yuan", "Loïc Halbert", "Johann Valentin Pototschnig", "Anastasios Papadopoulos", "Sonia Coriani", "Lucas Visscher", "André Severo Pereira Gomes"], "halId_s":"hal-04172087", "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-04006238\">⟨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 Chemical Physics, 2024, 160 (7), <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0188491\">⟨10.1063/5.0188491⟩</a>", "citationFull_s":"Alejandro Rivero Santamaría, Mario Piris. Time evolution of natural orbitals in ab initio molecular dynamics. Journal of Chemical Physics, 2024, 160 (7), <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0188491\">⟨10.1063/5.0188491⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04491144\">⟨hal-04491144⟩</a>", "title_s":["Time evolution of natural orbitals in ab initio molecular dynamics"], "authFullName_s":["Alejandro Rivero Santamaría", "Mario Piris"], "halId_s":"hal-04491144", "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-04329412\">⟨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":"Journal of Chemical Theory and Computation, 2023, 19 (24), pp.9248-9259. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.3c01011\">⟨10.1021/acs.jctc.3c01011⟩</a>", "citationFull_s":"Xiang Yuan, Loïc Halbert, Lucas Visscher, André Severo Pereira Gomes. Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory. Journal of Chemical Theory and Computation, 2023, 19 (24), pp.9248-9259. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.3c01011\">⟨10.1021/acs.jctc.3c01011⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04208348\">⟨hal-04208348⟩</a>", "title_s":["Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory"], "authFullName_s":["Xiang Yuan", "Loïc Halbert", "Lucas Visscher", "André Severo Pereira Gomes"], "halId_s":"hal-04208348", "docType_s":"ART", "producedDateY_i":2023}, { "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-04306915\">⟨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":"Aerosol Science and Technology, 2023, pp.1-19. <a target=\"_blank\" href=\"https://dx.doi.org/10.1080/02786826.2023.2286341\">⟨10.1080/02786826.2023.2286341⟩</a>", "citationFull_s":"Rawan Abouhaidar, Denis Duflot, Céline Toubin. Theoretical characterization of the kinetics of the multiphase ozonolysis of an aqueous maleic acid droplet. Aerosol Science and Technology, 2023, pp.1-19. <a target=\"_blank\" href=\"https://dx.doi.org/10.1080/02786826.2023.2286341\">⟨10.1080/02786826.2023.2286341⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04322632\">⟨hal-04322632⟩</a>", "title_s":["Theoretical characterization of the kinetics of the multiphase ozonolysis of an aqueous maleic acid droplet"], "authFullName_s":["Rawan Abouhaidar", "Denis Duflot", "Céline Toubin"], "halId_s":"hal-04322632", "docType_s":"ART", "producedDateY_i":2023}, { "citationRef_s":"The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2023, 77 (11), pp.202. <a target=\"_blank\" href=\"https://dx.doi.org/10.1140/epjd/s10053-023-00771-w\">⟨10.1140/epjd/s10053-023-00771-w⟩</a>", "citationFull_s":"Sarvesh Kumar, Denis Duflot, Nikola C. Jones, Søren Vrønning Hoffmann, Gustavo García, et al.. The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations. The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2023, 77 (11), pp.202. <a target=\"_blank\" href=\"https://dx.doi.org/10.1140/epjd/s10053-023-00771-w\">⟨10.1140/epjd/s10053-023-00771-w⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04391608\">⟨hal-04391608⟩</a>", "title_s":["The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations"], "authFullName_s":["Sarvesh Kumar", "Denis Duflot", "Nikola C. Jones", "Søren Vrønning Hoffmann", "Gustavo García", "Paulo Limão-Vieira"], "halId_s":"hal-04391608", "docType_s":"ART", "producedDateY_i":2023}, { "citationRef_s":"Reunion Annuelle du GDR Solvate, Nov 2023, Nancy, France", "citationFull_s":"Rawan Abouhaidar, Denis Duflot. Molecular level characterization of multiphase processes relevant to the atmosphere. Reunion Annuelle du GDR Solvate, Nov 2023, Nancy, France. <a target=\"_blank\" href=\"https://hal.science/hal-04393895\">⟨hal-04393895⟩</a>", "title_s":["Molecular level characterization of multiphase processes relevant to the atmosphere"], "authFullName_s":["Rawan Abouhaidar", "Denis Duflot"], "halId_s":"hal-04393895", "docType_s":"COMM", "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-04238268\">⟨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-04210673\">⟨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":"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-04011358\">⟨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":"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-04011348\">⟨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-04011371\">⟨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":"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-04209185\">⟨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-04112889\">⟨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-04186448\">⟨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-04085805\">⟨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-04085802\">⟨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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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 states of 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). References 1. T. Fleig, Chem. Phys., 2 (2012) 395 ; T. Saue, ChemPhysChem, 12 (2011) 3077 2. 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) 044108 3. A. Shee, T. Saue, L. Visscher, A. S. P. Gomes, J. Phys. Chem., 149 (2018) 174113 4. http://diracprogram.org 5. 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) 266001 7. F. Real et al, J. Chem. 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