Publications and Conferences

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Unraveling Aqueous Alcohol Freezing : new theoretical tools from graph theory to extract molecular processes in MD simulations. Faraday Discussions, In press, <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D4FD00165F\">⟨10.1039/D4FD00165F⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04761917v1\">⟨hal-04761917⟩</a>", "title_s":["Unraveling Aqueous Alcohol Freezing : new theoretical tools from graph theory to extract molecular processes in MD simulations"], "authFullName_s":["Rawan Abouhaidar","Bougueroua Sana","Denis Duflot","Gaigeot Marie-Pierre","Barbara Wyslouzil","Céline Toubin"], "halId_s":"hal-04761917", "docType_s":"ART", "producedDateY_i":2024 },{ "citationRef_s":"Journal of Physical Chemistry C, 2024, 128 (42), pp.17894-17904. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcc.4c03961\">⟨10.1021/acs.jpcc.4c03961⟩</a>", "citationFull_s":"Gilberto Alou Angulo, Alejandro Rivero Santamaría, Céline Toubin, Maurice Monnerville. Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite. Journal of Physical Chemistry C, 2024, 128 (42), pp.17894-17904. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcc.4c03961\">⟨10.1021/acs.jpcc.4c03961⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04629324v1\">⟨hal-04629324⟩</a>", "title_s":["Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite"], "authFullName_s":["Gilberto Alou Angulo","Alejandro Rivero Santamaría","Céline Toubin","Maurice Monnerville"], "halId_s":"hal-04629324", "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":"ISTCP2024 - 11th Triennial Congress of the International Society for Theoretical Chemical Physics, Oct 2024, Qingdao, China", "citationFull_s":"André Severo Pereira Gomes. Core and valence properties of heavy element species from relativistic (embedded) coupled cluster calculations. ISTCP2024 - 11th Triennial Congress of the International Society for Theoretical Chemical Physics, Oct 2024, Qingdao, China. <a target=\"_blank\" href=\"https://hal.science/hal-04740854v1\">⟨hal-04740854⟩</a>", "title_s":["Core and valence properties of heavy element species from relativistic (embedded) coupled cluster calculations"], "authFullName_s":["André Severo Pereira Gomes"], "halId_s":"hal-04740854", "docType_s":"COMM", "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":"Molecular Electronic Structure 2024, Sep 2024, Pescara, Italy", "citationFull_s":"André Severo Pereira Gomes. Ground and excited state properties of heavy (and not so heavy) element systems from relativistic (embedded) coupled cluster calculations. Molecular Electronic Structure 2024, Sep 2024, Pescara, Italy. <a target=\"_blank\" href=\"https://hal.science/hal-04704217v1\">⟨hal-04704217⟩</a>", "title_s":["Ground and excited state properties of heavy (and not so heavy) element systems from relativistic (embedded) coupled cluster calculations"], "authFullName_s":["André Severo Pereira Gomes"], "halId_s":"hal-04704217", "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":"New Developments in Coupled-Cluster Theory, Jul 2024, Telluride (CO), United States", "citationFull_s":"André Severo Pereira Gomes. Explorations of molecular (response) properties for heavy element systems. New Developments in Coupled-Cluster Theory, Jul 2024, Telluride (CO), United States. <a target=\"_blank\" href=\"https://hal.science/hal-04663550v1\">⟨hal-04663550⟩</a>", "title_s":["Explorations of molecular (response) properties for heavy element systems"], "authFullName_s":["André Severo Pereira Gomes"], "halId_s":"hal-04663550", "docType_s":"COMM", "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":"Physical Chemistry Chemical Physics, 2024, 26 (27), pp.18741-18752. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D4CP01177E\">⟨10.1039/D4CP01177E⟩</a>", "citationFull_s":"Antoine Hacquard, Daniela Torres-Díaz, Romain Basalgète, Delfina Toulouse, Géraldine Féraud, et al.. Flux and fluence effects on the vacuum-UV photodesorption and photoprocessing of CO2 ices. Physical Chemistry Chemical Physics, 2024, 26 (27), pp.18741-18752. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D4CP01177E\">⟨10.1039/D4CP01177E⟩</a>. <a target=\"_blank\" href=\"https://hal.sorbonne-universite.fr/hal-04692161v1\">⟨hal-04692161⟩</a>", "title_s":["Flux and fluence effects on the vacuum-UV photodesorption and photoprocessing of CO2 ices","Effets de flux et de fluence sur la photodesorption VUV et le photoprocessing de glaces de CO2"], "authFullName_s":["Antoine Hacquard","Daniela Torres-Díaz","Romain Basalgète","Delfina Toulouse","Géraldine Féraud","Samuel del Fré","Jennifer Noble","Laurent Philippe","Xavier Michaut","Jean-Hugues Fillion","Anne Lafosse","Lionel Amiaud","Mathieu Bertin"], "halId_s":"hal-04692161", "docType_s":"ART", "producedDateY_i":2024 },{ "citationRef_s":"ChemPhysChem, 2024, 25 (10), pp.e202301001. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/cphc.202301001\">⟨10.1002/cphc.202301001⟩</a>", "citationFull_s":"Ramón Panadés-Barrueta, Denis Duflot, Juan Soto, Emilio Martínez-Núñez, Daniel Peláez. Automatic Determination of the Non‐Covalent Stable Conformations of the NO2 ‐Pyrene Cluster in Full Dimensionality (81D) Using the vdW‐TSSCDS Approach. ChemPhysChem, 2024, 25 (10), pp.e202301001. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/cphc.202301001\">⟨10.1002/cphc.202301001⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04609974v1\">⟨hal-04609974⟩</a>", "title_s":["Automatic Determination of the Non‐Covalent Stable Conformations of the NO2 ‐Pyrene Cluster in Full Dimensionality (81D) Using the vdW‐TSSCDS Approach"], "authFullName_s":["Ramón Panadés-Barrueta","Denis Duflot","Juan Soto","Emilio Martínez-Núñez","Daniel Peláez"], "halId_s":"hal-04609974", "docType_s":"ART", "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":"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-04526158v1\">⟨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-04525067v1\">⟨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-04526168v1\">⟨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":"Journal of Quantitative Spectroscopy and Radiative Transfer, 2024, 317, pp.108926. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jqsrt.2024.108926\">⟨10.1016/j.jqsrt.2024.108926⟩</a>", "citationFull_s":"Sarvesh Kumar, Denis Duflot, Nikola C. Jones, Søren Vrønning Hoffmann, Paulo Limão-Vieira. Exploring the low-lying electronic states of C4H6OS isomers, dihydro-2(3H)-thiophenone and dihydro-3(2H)-thiophenone. Journal of Quantitative Spectroscopy and Radiative Transfer, 2024, 317, pp.108926. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jqsrt.2024.108926\">⟨10.1016/j.jqsrt.2024.108926⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04609962v1\">⟨hal-04609962⟩</a>", "title_s":["Exploring the low-lying electronic states of C4H6OS isomers, dihydro-2(3H)-thiophenone and dihydro-3(2H)-thiophenone"], "authFullName_s":["Sarvesh Kumar","Denis Duflot","Nikola C. Jones","Søren Vrønning Hoffmann","Paulo Limão-Vieira"], "halId_s":"hal-04609962", "docType_s":"ART", "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":"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-04172087v1\">⟨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. 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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":"European Aerosol Conference, Aug 2019, Göthenburg, Sweden", "citationFull_s":"Antoine Roose, Céline Toubin, Sébastien Dusanter, Véronique Riffault, Denis Duflot. HO2 accommodation on dicarboxylic acid aerosols: a combined experimental and theoretical study. European Aerosol Conference, Aug 2019, Göthenburg, Sweden. <a target=\"_blank\" href=\"https://hal.science/hal-03124201v1\">⟨hal-03124201⟩</a>", "title_s":["HO2 accommodation on dicarboxylic acid aerosols: a combined experimental and theoretical study"], "authFullName_s":["Antoine Roose","Céline Toubin","Sébastien Dusanter","Véronique Riffault","Denis Duflot"], "halId_s":"hal-03124201", "docType_s":"POSTER", "producedDateY_i":2019 },{ "citationRef_s":"Congrès des Chimistes Théoriciens d’Expression Latine (CHITEL), Aug 2019, Montréal, Canada", "citationFull_s":"Céline Toubin. Toward a molecular level understanding of heterogeneous processes relevant for the atmosphere or the interstellar medium. Congrès des Chimistes Théoriciens d’Expression Latine (CHITEL), Aug 2019, Montréal, Canada. <a target=\"_blank\" href=\"https://hal.science/hal-02273766v1\">⟨hal-02273766⟩</a>", "title_s":["Toward a molecular level understanding of heterogeneous processes relevant for the atmosphere or the interstellar medium"], "authFullName_s":["Céline Toubin"], "halId_s":"hal-02273766", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"The Journal of Chemical Physics, 2019, 151 (7), <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.5114901\">⟨10.1063/1.5114901⟩</a>", "citationFull_s":"Jacques Desmarais, Jean-Pierre Flament, Alessandro Erba. Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory. The Journal of Chemical Physics, 2019, 151 (7), <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.5114901\">⟨10.1063/1.5114901⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04699215v1\">⟨hal-04699215⟩</a>", "title_s":["Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory"], "authFullName_s":["Jacques Desmarais","Jean-Pierre Flament","Alessandro Erba"], "halId_s":"hal-04699215", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"Journal of Physical Chemistry A, 2019, 123 (36), pp.7683-7692. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpca.9b04699\">⟨10.1021/acs.jpca.9b04699⟩</a>", "citationFull_s":"Alejandro Rivero Santamaría, Pascal Larregaray, Laurent Bonnet, Fabrice Dayou, Maurice Monnerville. The Intricate Dynamics of the Si(3P) + OH(X2Π) Reaction. Journal of Physical Chemistry A, 2019, 123 (36), pp.7683-7692. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpca.9b04699\">⟨10.1021/acs.jpca.9b04699⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02321818v2\">⟨hal-02321818v2⟩</a>", "title_s":["The Intricate Dynamics of the Si(3P) + OH(X2Π) Reaction"], "authFullName_s":["Alejandro Rivero Santamaría","Pascal Larregaray","Laurent Bonnet","Fabrice Dayou","Maurice Monnerville"], "halId_s":"hal-02321818", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"Frontiers in Chemistry, 2019, 7, pp.576. <a target=\"_blank\" href=\"https://dx.doi.org/10.3389/fchem.2019.00576\">⟨10.3389/fchem.2019.00576⟩</a>", "citationFull_s":"Ramón Lorenzo Panadés-Barrueta, Emilio Martinez-Nunez, Daniel Peláez. Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations. Frontiers in Chemistry, 2019, 7, pp.576. <a target=\"_blank\" href=\"https://dx.doi.org/10.3389/fchem.2019.00576\">⟨10.3389/fchem.2019.00576⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02197291v1\">⟨hal-02197291⟩</a>", "title_s":["Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations"], "authFullName_s":["Ramón Lorenzo Panadés-Barrueta","Emilio Martinez-Nunez","Daniel Peláez"], "halId_s":"hal-02197291", "docType_s":"ART", "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. 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Journal of Physical Chemistry Letters, 2019, 10, pp.3580-3585. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpclett.9b01401\">⟨10.1021/acs.jpclett.9b01401⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02163004v1\">⟨hal-02163004⟩</a>", "title_s":["Fundamental Role of Fock Exchange in Relativistic Density Functional Theory"], "authFullName_s":["Jacques Desmarais","Jean-Pierre Flament","Alessandro Erba"], "halId_s":"hal-02163004", "docType_s":"ART", "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. 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