Publications

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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":"2023", "citationFull_s":"Shaaban Tamara, Florent Réal, Rémi Maurice, Valérie Vallet. Stability of the protactinium(V) mono-oxo cation probed by first-principle calculations. 2023. <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":["Shaaban Tamara", "Florent Réal", "Rémi Maurice", "Valérie Vallet"], "halId_s":"hal-04329412", "docType_s":"UNDEFINED", "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":"Optics and Lasers in Engineering, 2023, 171, <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.optlaseng.2023.107795\">⟨10.1016/j.optlaseng.2023.107795⟩</a>", "citationFull_s":"Maroun Bsaibes, Yves Quiquempois, Marianne Bigot, Hélène Maerten, Pierre Sillard, et al.. Modal Dependence of Rayleigh Scattering Coefficients Based on the Bidirectional OTDR Technique. Optics and Lasers in Engineering, 2023, 171, <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.optlaseng.2023.107795\">⟨10.1016/j.optlaseng.2023.107795⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04245456\">⟨hal-04245456⟩</a>", "title_s":["Modal Dependence of Rayleigh Scattering Coefficients Based on the Bidirectional OTDR Technique"], "authFullName_s":["Maroun Bsaibes", "Yves Quiquempois", "Marianne Bigot", "Hélène Maerten", "Pierre Sillard", "Maxime Droques", "Masaaki Hirano", "Laurent Bigot"], "halId_s":"hal-04245456", "docType_s":"ART", "producedDateY_i":2023}, { "citationRef_s":"Molecules, 2023, Molecules, 28 (23), pp.7753. <a target=\"_blank\" href=\"https://dx.doi.org/10.3390/molecules28237753\">⟨10.3390/molecules28237753⟩</a>", "citationFull_s":"Rachida Khadidja Benmammar, Venkateswara-Rao Mundlapati, Zohra Bouberka, Ana Barrera, Jean-Noel Staelens, et al.. Electron Beam Processing as a Promising Tool to Decontaminate Polymers Containing Brominated Flame Retardants. Molecules, 2023, Molecules, 28 (23), pp.7753. <a target=\"_blank\" href=\"https://dx.doi.org/10.3390/molecules28237753\">⟨10.3390/molecules28237753⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04310223\">⟨hal-04310223⟩</a>", "title_s":["Electron Beam Processing as a Promising Tool to Decontaminate Polymers Containing Brominated Flame Retardants"], "authFullName_s":["Rachida Khadidja Benmammar", "Venkateswara-Rao Mundlapati", "Zohra Bouberka", "Ana Barrera", "Jean-Noel Staelens", "Jean-Francois Tahon", "Michael Ziskind", "Yvain Carpentier", "Cristian Focsa", "Philippe Supiot", "Corinne Foissac", "Ulrich Maschke"], "halId_s":"hal-04310223", "docType_s":"ART", "producedDateY_i":2023}, { "citationRef_s":"Journal of Physical Chemistry A, In press, <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, In press, <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":"Mathematics, 2023, Analytical Methods in Wave Scattering and Diffraction, 2nd Edition, 11 (22), pp.4691. <a target=\"_blank\" href=\"https://dx.doi.org/10.3390/math11224691\">⟨10.3390/math11224691⟩</a>", "citationFull_s":"Frederic Gruy, Victor Rabiet, Mathias Perrin. Fourier Transform of the Lippmann-Schwinger Equation: Solving Vectorial Electromagnetic Scattering by Arbitrary Shapes. Mathematics, 2023, Analytical Methods in Wave Scattering and Diffraction, 2nd Edition, 11 (22), pp.4691. <a target=\"_blank\" href=\"https://dx.doi.org/10.3390/math11224691\">⟨10.3390/math11224691⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04293335\">⟨hal-04293335⟩</a>", "title_s":["Fourier Transform of the Lippmann-Schwinger Equation: Solving Vectorial Electromagnetic Scattering by Arbitrary Shapes"], "authFullName_s":["Frederic Gruy", "Victor Rabiet", "Mathias Perrin"], "halId_s":"hal-04293335", "docType_s":"ART", "producedDateY_i":2023}, { "citationRef_s":"2023", "citationFull_s":"Olivier Leblanc, Mathias Hofer, Siddharth Sivankutty, Hervé Rigneault, Laurent Jacques. Interferometric lensless imaging: rank-one projections of image frequencies with speckle illuminations. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04282737\">⟨hal-04282737⟩</a>", "title_s":["Interferometric lensless imaging: rank-one projections of image frequencies with speckle illuminations"], "authFullName_s":["Olivier Leblanc", "Mathias Hofer", "Siddharth Sivankutty", "Hervé Rigneault", "Laurent Jacques"], "halId_s":"hal-04282737", "docType_s":"UNDEFINED", "producedDateY_i":2023}, { "citationRef_s":"Science Advances , 2023, 9 (44), <a target=\"_blank\" href=\"https://dx.doi.org/10.1126/sciadv.adi8500\">⟨10.1126/sciadv.adi8500⟩</a>", "citationFull_s":"Ridong Jia, Sonu Kumar, Thomas Caiwei Tan, Abhishek Kumar, Yi Ji Tan, et al.. Valley-conserved topological integrated antenna for 100-Gbps THz 6G wireless. Science Advances , 2023, 9 (44), <a target=\"_blank\" href=\"https://dx.doi.org/10.1126/sciadv.adi8500\">⟨10.1126/sciadv.adi8500⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04292009\">⟨hal-04292009⟩</a>", "title_s":["Valley-conserved topological integrated antenna for 100-Gbps THz 6G wireless"], "authFullName_s":["Ridong Jia", "Sonu Kumar", "Thomas Caiwei Tan", "Abhishek Kumar", "Yi Ji Tan", "Manoj Gupta", "Pascal Szriftgiser", "Arokiaswami Alphones", "Guillaume Ducournau", "Ranjan Singh"], "halId_s":"hal-04292009", "docType_s":"ART", "producedDateY_i":2023}, { "citationRef_s":"2023", "citationFull_s":"Dmitri B Horoshko, Mikhail I Kolobov. Interferometric sorting of temporal Hermite-Gauss modes via temporal Gouy phase. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04265932\">⟨hal-04265932⟩</a>", "title_s":["Interferometric sorting of temporal Hermite-Gauss modes via temporal Gouy phase"], "authFullName_s":["Dmitri B Horoshko", "Mikhail I Kolobov"], "halId_s":"hal-04265932", "docType_s":"UNDEFINED", "producedDateY_i":2023}, { "citationRef_s":"2023", "citationFull_s":"Rodrigo Gutiérrez-Cuevas, Arthur Goetschy, Guy Pelc, Esben Ravn Andresen, Laurent Bigot, et al.. Tailoring the Rotational Memory Effect in Multimode Fibers. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04266251\">⟨hal-04266251⟩</a>", "title_s":["Tailoring the Rotational Memory Effect in Multimode Fibers"], "authFullName_s":["Rodrigo Gutiérrez-Cuevas", "Arthur Goetschy", "Guy Pelc", "Esben Ravn Andresen", "Laurent Bigot", "Yves Quiquempois", "Maroun Bsaibes", "Pierre Sillard", "Marianne Bigot", "Ori Katz", "Julien de Rosny", "Sébastien M. Popoff"], "halId_s":"hal-04266251", "docType_s":"UNDEFINED", "producedDateY_i":2023}, { "citationRef_s":"2023", "citationFull_s":"Adrien Bensemhoun, C Gonzalez-Arciniegas, Olivier Pfister, Laurent Labont, Jean Etesse, et al.. Multipartite Entanglement in Bright Frequency Combs from Microresonators. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04258822\">⟨hal-04258822⟩</a>", "title_s":["Multipartite Entanglement in Bright Frequency Combs from Microresonators"], "authFullName_s":["Adrien Bensemhoun", "C Gonzalez-Arciniegas", "Olivier Pfister", "Laurent Labont", "Jean Etesse", "Anthony Martin", "Sbastien Tanzilli", "Giuseppe Patera", "Virginia d'Auria"], "halId_s":"hal-04258822", "docType_s":"UNDEFINED", "producedDateY_i":2023}, { "citationRef_s":"Applied Physics Letters, 2023, 123 (17), <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0168016\">⟨10.1063/5.0168016⟩</a>", "citationFull_s":"Manoj Gupta, Nikhil Navaratna, Pascal Szriftgiser, Guillaume Ducournau, Ranjan Singh. 327 Gbps THz silicon photonic interconnect with sub-λ bends. Applied Physics Letters, 2023, 123 (17), <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0168016\">⟨10.1063/5.0168016⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04272193\">⟨hal-04272193⟩</a>", "title_s":["327 Gbps THz silicon photonic interconnect with sub-λ bends"], "authFullName_s":["Manoj Gupta", "Nikhil Navaratna", "Pascal Szriftgiser", "Guillaume Ducournau", "Ranjan Singh"], "halId_s":"hal-04272193", "docType_s":"ART", "producedDateY_i":2023}, { "citationRef_s":"Optics Express, 2023, 31, <a target=\"_blank\" href=\"https://dx.doi.org/10.1364/oe.498572\">⟨10.1364/oe.498572⟩</a>", "citationFull_s":"Stefano Negrini, Jean Baptiste Ceppe, Matteo Conforti, Auro M Perego, Alexandre Kudlinski, et al.. Coexistence of gain-through-filtering and parametric instability in a fiber ring cavity. Optics Express, 2023, 31, <a target=\"_blank\" href=\"https://dx.doi.org/10.1364/oe.498572\">⟨10.1364/oe.498572⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04250890\">⟨hal-04250890⟩</a>", "title_s":["Coexistence of gain-through-filtering and parametric instability in a fiber ring cavity"], "authFullName_s":["Stefano Negrini", "Jean Baptiste Ceppe", "Matteo Conforti", "Auro M Perego", "Alexandre Kudlinski", "Arnaud Mussot"], "halId_s":"hal-04250890", "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-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":"2023", "citationFull_s":"Adrien Bensemhoun, C Gonzalez-Arciniegas, Olivier Pfister, Laurent Labont, Jean Etesse, et al.. Multipartite Entanglement in Bright Frequency Combs from Microresonators. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04224725\">⟨hal-04224725⟩</a>", "title_s":["Multipartite Entanglement in Bright Frequency Combs from Microresonators"], "authFullName_s":["Adrien Bensemhoun", "C Gonzalez-Arciniegas", "Olivier Pfister", "Laurent Labont", "Jean Etesse", "Anthony Martin", "Sbastien Tanzilli", "Giuseppe Patera", "Virginia d'Auria"], "halId_s":"hal-04224725", "docType_s":"UNDEFINED", "producedDateY_i":2023}, { "citationRef_s":"Séverine Martrenchard. <a target=\"_blank\" href=\"https://www.cnrseditions.fr/catalogue/physique-et-astrophysique/etonnante-physique/\">CNRS Editions</a>, pp.422, 2023, 9782271148902", "citationFull_s":"Marie Le Merrer, Juliette Pierre, Tatiana Budtova, Frank Smallenburg, Hannelore Derluyn, et al.. Étonnante physique. Séverine Martrenchard. <a target=\"_blank\" href=\"https://www.cnrseditions.fr/catalogue/physique-et-astrophysique/etonnante-physique/\">CNRS Editions</a>, pp.422, 2023, 9782271148902. <a target=\"_blank\" href=\"https://hal.science/hal-04318170\">⟨hal-04318170⟩</a>", "title_s":["Étonnante physique"], "authFullName_s":["Marie Le Merrer", "Juliette Pierre", "Tatiana Budtova", "Frank Smallenburg", "Hannelore Derluyn", "Pascal Chabert", "Pierre Nassoy", "Abdou Rachid Thiam", "Charlotte Rivière", "Farah Savina", "Claire Wilhelm", "Martine Biarnes-Pelicot", "Valentina Emiliani", "Jihane Maalmi", "Anke Lindner", "Martyna Goral", "Eric Clément", "Emilie Capron", "Jérôme Weiss", "Antoine Venaille", "Cathy Clerbaux", "Frédérique Auriol", "Dimitri Edouart", "Tjarda J Roberts", "Jacques Marteau", "Pernelle Bernardi", "Forget François", "Nicolas Morange", "Elisabeth Petit", "Fatih Bellachia", "Olivier Arnaez", "Veronique Puill", "Boris Hippolyte", "Sarah Porteboeuf", "Michael Bender", "Jean-Claude Foy", "Pauline Ascher", "Silke Biermann", "Jean Dalibard", "Antoine Browaeys", "Fabrice Wiotte", "Anaïs Dréau", "J.-C. Rojas-Sánchez", "Matthieu Bellec", "Freek Massee", "Marco Aprili", "Laure Huitema", "Ronan Sauleau", "Mauro Ettorre", "Amor Nadji", "Eléonore Roussel", "François Mathieu", "Florent Houdellier", "Eric Collet", "Sylvia Matzen", "Thierry Douillard", "Bérangère Lesaint", "Annie Malchère", "Christophe Boyaval", "Kamel Haddadi", "Michel Drouet", "Emmanuel Lhuillier", "Nora Dempsey", "Carole Rossi", "Daniel Brunner", "M. Lejeune", "Francoise Combes", "F. 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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":"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":"2023 53rd European Microwave Conference (EuMC), Sep 2023, Berlin, Germany. pp.130-133, <a target=\"_blank\" href=\"https://dx.doi.org/10.23919/EuMC58039.2023.10290501\">⟨10.23919/EuMC58039.2023.10290501⟩</a>", "citationFull_s":"Alexandre Renau, Caroline Maye, D. Wrana, S. Haussmann, I. Kallfass, et al.. 300 GHz super heterodyne link over 645 m with frequency duplexing for point to point backhauls. 2023 53rd European Microwave Conference (EuMC), Sep 2023, Berlin, Germany. pp.130-133, <a target=\"_blank\" href=\"https://dx.doi.org/10.23919/EuMC58039.2023.10290501\">⟨10.23919/EuMC58039.2023.10290501⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04278000\">⟨hal-04278000⟩</a>", "title_s":["300 GHz super heterodyne link over 645 m with frequency duplexing for point to point backhauls"], "authFullName_s":["Alexandre Renau", "Caroline Maye", "D. Wrana", "S. Haussmann", "I. Kallfass", "L. John", "B.K. Jung", "U. Hellrung", "P. Schlegel", "T. Kuerner", "R.P. Braun", "Y. Leiba", "T. Kawanishi", "S. Hisatake", "K. Kondou", "P. 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Conférence Européenne sur les Aérosols, Aug 2019, GÖTEBORG, Sweden. <a target=\"_blank\" href=\"https://hal.science/hal-02396733\">⟨hal-02396733⟩</a>", "title_s":["JETSCREEN Program -Impact of fuel composition on aeronautic emissions: Combustor rig test"], "authFullName_s":["David Delhaye", "Ismael K. Ortega", "Antoine Bethier", "Mickaël Sicard", "Axel Vicent", "Alaric Vandestock", "Cristian Focsa", "Olivier Penanhoat"], "halId_s":"hal-02396733", "docType_s":"COMM", "producedDateY_i":2019}, { "citationRef_s":"Conférence Européenne sur les Aérosols, Aug 2019, GÖTEBORG, Sweden", "citationFull_s":"Cornélia Irimiea, Ismael K. Ortega, David Delhaye, Antoine Berthier, Linhdan Ngo, et al.. Optical properties of soot particles emitted by standard and alternative aviation fuels. 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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-02321818\">⟨hal-02321818⟩</a>", "title_s":["The Intricate Dynamics of the Si( 3 P) + OH(X 2 Π) 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-02197291\">⟨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":"24e Congrès Français de Mécanique, Aug 2019, Brest, France", "citationFull_s":"Félicien Bonnefoy, Pierre Suret, Alexey Tikan, François Copie, Guillaume Ducrozet, et al.. Génération de houle en bassin sur de grandes distances de propagation : méthode non-linéaire pour une enveloppe non-modulée. 24e Congrès Français de Mécanique, Aug 2019, Brest, France. <a target=\"_blank\" href=\"https://hal.science/hal-02338225\">⟨hal-02338225⟩</a>", "title_s":["Génération de houle en bassin sur de grandes distances de propagation : méthode non-linéaire pour une enveloppe non-modulée"], "authFullName_s":["Félicien Bonnefoy", "Pierre Suret", "Alexey Tikan", "François Copie", "Guillaume Ducrozet", "Gaurav Prabhudesai", "Guillaume Michel", "Annette Cazaubiel", "Eric Falcon", "Gennady El", "Stéphane Randoux"], "halId_s":"hal-02338225", "docType_s":"COMM", "producedDateY_i":2019}, { "citationRef_s":"International Journal of Hyperthermia, 2019, 36 (1), pp.721-729. <a target=\"_blank\" href=\"https://dx.doi.org/10.1080/02656736.2019.1633478\">⟨10.1080/02656736.2019.1633478⟩</a>", "citationFull_s":"M. Ladjimi, D. Labavić, M. Guilbert, F. Anquez, Emmanuel Courtade, et al.. Dynamical thermal dose models and dose time-profile effects. International Journal of Hyperthermia, 2019, 36 (1), pp.721-729. <a target=\"_blank\" href=\"https://dx.doi.org/10.1080/02656736.2019.1633478\">⟨10.1080/02656736.2019.1633478⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02334723\">⟨hal-02334723⟩</a>", "title_s":["Dynamical thermal dose models and dose time-profile effects"], "authFullName_s":["M. Ladjimi", "D. Labavić", "M. Guilbert", "F. Anquez", "Emmanuel Courtade", "Benjamin Pfeuty"], "halId_s":"hal-02334723", "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-02157296\">⟨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 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. 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":"2019 21st International Conference on Transparent Optical Networks (ICTON), Jul 2019, Angers, France. pp.1-4, <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/ICTON.2019.8840180\">⟨10.1109/ICTON.2019.8840180⟩</a>", "citationFull_s":"Walter Belardi, Laurent Bigot, Pier Sazio. How to Amplify Light in an Unfilled Hollow Core Optical Fiber. 2019 21st International Conference on Transparent Optical Networks (ICTON), Jul 2019, Angers, France. pp.1-4, <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/ICTON.2019.8840180\">⟨10.1109/ICTON.2019.8840180⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03030027\">⟨hal-03030027⟩</a>", "title_s":["How to Amplify Light in an Unfilled Hollow Core Optical Fiber"], "authFullName_s":["Walter Belardi", "Laurent Bigot", "Pier Sazio"], "halId_s":"hal-03030027", "docType_s":"COMM", "producedDateY_i":2019}, { "citationRef_s":"<