Publications

HAL

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Optics and Laser Technology, 2025, 181, pp.111855. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.optlastec.2024.111855\">⟨10.1016/j.optlastec.2024.111855⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04723896v1\">⟨hal-04723896⟩</a>", "title_s":["High-temperature resistant boron nitride-based coatings for specialty silica optical fibers"], "authFullName_s":["Rémy Bernard","Aymeric Pastre","Anne Griboval","Vincent Andrieux","Kilian Técher","Guillaume Laffont","Laure Lago-Rached"], "halId_s":"hal-04723896", "docType_s":"ART", "producedDateY_i":2025 },{ "citationRef_s":"Theory around XFELs, Nov 2024, Marseille, France", "citationFull_s":"André Severo Pereira Gomes. Core and valence properties of heavy element species from relativistic (embedded) coupled cluster calculations. Theory around XFELs, Nov 2024, Marseille, France. <a target=\"_blank\" href=\"https://hal.science/hal-04768655v1\">⟨hal-04768655⟩</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-04768655", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"2024", "citationFull_s":"Mathilde Brulé, Anaïs Horochowska, Emeline Fontaine, Raoul Torero-Ibad, Flavie Woesteland, et al.. Spatial self-organization of cancer stem cell niches revealed by live single-cell imaging. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04772858v1\">⟨hal-04772858⟩</a>", "title_s":["Spatial self-organization of cancer stem cell niches revealed by live single-cell imaging"], "authFullName_s":["Mathilde Brulé","Anaïs Horochowska","Emeline Fontaine","Raoul Torero-Ibad","Flavie Woesteland","Marie Denoulte","Jean Pesez","Eric Adriaenssens","Robert-Alain Toillon","Xuefen Le Bourhis","Benjamin Pfeuty","Chann Lagadec","François Anquez"], "halId_s":"hal-04772858", "docType_s":"UNDEFINED", "producedDateY_i":2024 },{ "citationRef_s":"2024", "citationFull_s":"Bakhao Dioum, Virginia D'Auria, Giuseppe Patera. Hidden quantum correlations in cavity-based quantum optics. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04771118v1\">⟨hal-04771118⟩</a>", "title_s":["Hidden quantum correlations in cavity-based quantum optics"], "authFullName_s":["Bakhao Dioum","Virginia D'Auria","Giuseppe Patera"], "halId_s":"hal-04771118", "docType_s":"UNDEFINED", "producedDateY_i":2024 },{ "citationRef_s":"Colloque Labos1point5, Nov 2024, Paris, France", "citationFull_s":"Nunzia Savoia, Muriel Andrieu, Françoise Immel, Marie-Alice Foujols, Emilie Jardé, et al.. La plateforme des laboratoires en transition: une exploration des possibles. Colloque Labos1point5, Nov 2024, Paris, France. <a target=\"_blank\" href=\"https://hal.science/hal-04770683v1\">⟨hal-04770683⟩</a>", "title_s":["La plateforme des laboratoires en transition: une exploration des possibles"], "authFullName_s":["Nunzia Savoia","Muriel Andrieu","Françoise Immel","Marie-Alice Foujols","Emilie Jardé","Matthieu Mandard","Sophie Schbath","Céline Serrano","Matthieu Simonin"], "halId_s":"hal-04770683", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"Faraday Discussions, In press, <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D4FD00165F\">⟨10.1039/D4FD00165F⟩</a>", "citationFull_s":"Rawan Abouhaidar, Bougueroua Sana, Denis Duflot, Gaigeot Marie-Pierre, Barbara Wyslouzil, et al.. 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", "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":"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":"Plénières de la Fédération Hydrogène, La Fédération de recherche Hydrogène du CNRS, Oct 2024, La Grande Motte - Montpellier, France", "citationFull_s":"Elise Berrier, Valerie Theuns, Siavash Alizadeh, Donovan Ledru, Marie-Hélène Chambrier. Redox surface reactivity of oxides envisaged as cathode of solid oxide fuel cells.. Plénières de la Fédération Hydrogène, La Fédération de recherche Hydrogène du CNRS, Oct 2024, La Grande Motte - Montpellier, France. <a target=\"_blank\" href=\"https://hal.science/hal-04763604v1\">⟨hal-04763604⟩</a>", "title_s":["Redox surface reactivity of oxides envisaged as cathode of solid oxide fuel cells.","Réactivité redox de surface d’oxydes envisagés comme cathode de piles à combustibles à oxyde solide."], "authFullName_s":["Elise Berrier","Valerie Theuns","Siavash Alizadeh","Donovan Ledru","Marie-Hélène Chambrier"], "halId_s":"hal-04763604", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"2024", "citationFull_s":"Loic Fache, Hervé Damart, François Copie, Thibault Bonnemain, Thibault Congy, et al.. Dissipation-driven emergence of a soliton condensate in a nonlinear electrical transmission line. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04720563v1\">⟨hal-04720563⟩</a>", "title_s":["Dissipation-driven emergence of a soliton condensate in a nonlinear electrical transmission line"], "authFullName_s":["Loic Fache","Hervé Damart","François Copie","Thibault Bonnemain","Thibault Congy","Giacomo Roberti","Pierre Suret","Gennady El","Stéphane Randoux"], "halId_s":"hal-04720563", "docType_s":"UNDEFINED", "producedDateY_i":2024 },{ "citationRef_s":"Fuel, 2024, 373, pp.132056. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.fuel.2024.132056\">⟨10.1016/j.fuel.2024.132056⟩</a>", "citationFull_s":"Jessy Elias, Alessandro Faccinetto, Cornelia Irimiea, Nicolas Nuns, Claire Pirim, et al.. On the chemical composition and structure of incipient soot in a laminar diffusion flame. Fuel, 2024, 373, pp.132056. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.fuel.2024.132056\">⟨10.1016/j.fuel.2024.132056⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04621441v1\">⟨hal-04621441⟩</a>", "title_s":["On the chemical composition and structure of incipient soot in a laminar diffusion flame"], "authFullName_s":["Jessy Elias","Alessandro Faccinetto","Cornelia Irimiea","Nicolas Nuns","Claire Pirim","Cristian Focsa","Hervé Vezin","Xavier Mercier"], "halId_s":"hal-04621441", "docType_s":"ART", "producedDateY_i":2024 },{ "citationRef_s":"2024 54th European Microwave Conference (EuMC), Sep 2024, Paris, France. pp.1074-1077, <a target=\"_blank\" href=\"https://dx.doi.org/10.23919/EuMC61614.2024.10732139\">⟨10.23919/EuMC61614.2024.10732139⟩</a>", "citationFull_s":"Rong Tao Jiang, Chong Wei Tan, Xing Hai Zhao, Stéphane Bila, Dominique Baillargeat, et al.. Carbon Nanotube Based Waveguide and Application to Digital Communication in mmW Band. 2024 54th European Microwave Conference (EuMC), Sep 2024, Paris, France. pp.1074-1077, <a target=\"_blank\" href=\"https://dx.doi.org/10.23919/EuMC61614.2024.10732139\">⟨10.23919/EuMC61614.2024.10732139⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04764993v1\">⟨hal-04764993⟩</a>", "title_s":["Carbon Nanotube Based Waveguide and Application to Digital Communication in mmW Band"], "authFullName_s":["Rong Tao Jiang","Chong Wei Tan","Xing Hai Zhao","Stéphane Bila","Dominique Baillargeat","Philippe Coquet","Beng Kang Tay","Pascal Szriftgiser","Guillaume Ducournau"], "halId_s":"hal-04764993", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"2024 54th European Microwave Conference (EuMC), Sep 2024, Paris, France. pp.401-404, <a target=\"_blank\" href=\"https://dx.doi.org/10.23919/EuMC61614.2024.10732201\">⟨10.23919/EuMC61614.2024.10732201⟩</a>", "citationFull_s":"A.S. Mohammed, Gaëtan Lévêque, Edouard Lebouvier, Yan Pennec, Marc Faucher, et al.. 120 Gbit/s aggregated channel transmission in the 600 GHz band using topological waveguide. 2024 54th European Microwave Conference (EuMC), Sep 2024, Paris, France. pp.401-404, <a target=\"_blank\" href=\"https://dx.doi.org/10.23919/EuMC61614.2024.10732201\">⟨10.23919/EuMC61614.2024.10732201⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04764865v1\">⟨hal-04764865⟩</a>", "title_s":["120 Gbit/s aggregated channel transmission in the 600 GHz band using topological waveguide"], "authFullName_s":["A.S. Mohammed","Gaëtan Lévêque","Edouard Lebouvier","Yan Pennec","Marc Faucher","Alberto Amo","Pascal Szriftgiser","T. Nagatsuma","Guillaume Ducournau"], "halId_s":"hal-04764865", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"2024 54th European Microwave Conference (EuMC), Sep 2024, Paris, France. pp.413-416, <a target=\"_blank\" href=\"https://dx.doi.org/10.23919/EuMC61614.2024.10732246\">⟨10.23919/EuMC61614.2024.10732246⟩</a>", "citationFull_s":"Hadjer Nihel Khelil, Alexandre Renau, Pascal Szriftgiser, Yannick Roelens, Rédha Kassi, et al.. Aggregated 0.3 Tbit/s link using Photonics-transmitter and micromachined flat array antenna over 315-410 GHz. 2024 54th European Microwave Conference (EuMC), Sep 2024, Paris, France. pp.413-416, <a target=\"_blank\" href=\"https://dx.doi.org/10.23919/EuMC61614.2024.10732246\">⟨10.23919/EuMC61614.2024.10732246⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04764889v1\">⟨hal-04764889⟩</a>", "title_s":["Aggregated 0.3 Tbit/s link using Photonics-transmitter and micromachined flat array antenna over 315-410 GHz"], "authFullName_s":["Hadjer Nihel Khelil","Alexandre Renau","Pascal Szriftgiser","Yannick Roelens","Rédha Kassi","Mohammed Zaknoune","Malek Zegaoui","Joachim Oberhammer","Guillaume Ducournau"], "halId_s":"hal-04764889", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"2024 19th European Microwave Integrated Circuits Conference (EuMIC), Sep 2024, Paris, France. pp.226-229, <a target=\"_blank\" href=\"https://dx.doi.org/10.23919/EuMIC61603.2024.10732253\">⟨10.23919/EuMIC61603.2024.10732253⟩</a>", "citationFull_s":"Alberto Montanaro, Alex Boschi, Guillaume Ducournau, Vaidotas Mišeikis, Stefano Soresi, et al.. Integrated high speed graphene photodetectors for sub-THz links in the D-Band. 2024 19th European Microwave Integrated Circuits Conference (EuMIC), Sep 2024, Paris, France. pp.226-229, <a target=\"_blank\" href=\"https://dx.doi.org/10.23919/EuMIC61603.2024.10732253\">⟨10.23919/EuMIC61603.2024.10732253⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04765642v1\">⟨hal-04765642⟩</a>", "title_s":["Integrated high speed graphene photodetectors for sub-THz links in the D-Band"], "authFullName_s":["Alberto Montanaro","Alex Boschi","Guillaume Ducournau","Vaidotas Mišeikis","Stefano Soresi","Mario G.L. Frecassetti","Pascal Szriftgiser","Paola Galli","Henri Happy","Sergio Pezzini","Camilla Coletti","Marco Romagnoli","Vito Sorianello"], "halId_s":"hal-04765642", "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":"European Optical Society Annual Meeting, EOSAM 2024, Sep 2024, Naples, Italy. pp.12006, <a target=\"_blank\" href=\"https://dx.doi.org/10.1051/epjconf/202430912006\">⟨10.1051/epjconf/202430912006⟩</a>", "citationFull_s":"Germain Bourcier, Safia Mohand Ousaid, Stéphane Balac, Julien Lumeau, Antonin Moreau, et al.. Kerr frequency comb generation in fiber Fabry-Pérot resonator: Technological locks and leveraging fiber properties. European Optical Society Annual Meeting, EOSAM 2024, Sep 2024, Naples, Italy. pp.12006, <a target=\"_blank\" href=\"https://dx.doi.org/10.1051/epjconf/202430912006\">⟨10.1051/epjconf/202430912006⟩</a>. <a target=\"_blank\" href=\"https://laas.hal.science/hal-04766222v1\">⟨hal-04766222⟩</a>", "title_s":["Kerr frequency comb generation in fiber Fabry-Pérot resonator: Technological locks and leveraging fiber properties"], "authFullName_s":["Germain Bourcier","Safia Mohand Ousaid","Stéphane Balac","Julien Lumeau","Antonin Moreau","Thomas Bunel","Matteo Conforti","Arnaud Mussot","Arnaud Fernandez","Olivier Llopis"], "halId_s":"hal-04766222", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"27th International Conference on High Resolution Molecular Spectroscopy, Sep 2024, Bologna, Italy", "citationFull_s":"Julien Lecomte, Eszter Dudas, Ludovic Biennier, Robert Georges, Shubhadip Chakraborty, et al.. Non-LTE infrared spectroscopy of jet-cooled naphthalene and its dissociation products for astrochemical insights. 27th International Conference on High Resolution Molecular Spectroscopy, Sep 2024, Bologna, Italy. <a target=\"_blank\" href=\"https://hal.science/hal-04744992v1\">⟨hal-04744992⟩</a>", "title_s":["Non-LTE infrared spectroscopy of jet-cooled naphthalene and its dissociation products for astrochemical insights"], "authFullName_s":["Julien Lecomte","Eszter Dudas","Ludovic Biennier","Robert Georges","Shubhadip Chakraborty","Giacomo Mulas","Manuel Goubet","Olivier Pirali","Samir Kassi","Pierre Asselin","Rod Boswell","Christine Charles"], "halId_s":"hal-04744992", "docType_s":"POSTER", "producedDateY_i":2024 },{ "citationRef_s":"27th International Conference on High Resolution Molecular Spectroscopy, Sep 2024, Bologna, Italy", "citationFull_s":"Ning Chen, Laurent Margulès, Roman A. Motiyenko, Brian M. Hays, Manuel Goubet, et al.. Investigating the rotational spectrum of 17O isotopic formamide: implications for astrochemistry. 27th International Conference on High Resolution Molecular Spectroscopy, Sep 2024, Bologna, Italy. <a target=\"_blank\" href=\"https://hal.science/hal-04744993v1\">⟨hal-04744993⟩</a>", "title_s":["Investigating the rotational spectrum of 17O isotopic formamide: implications for astrochemistry"], "authFullName_s":["Ning Chen","Laurent Margulès","Roman A. Motiyenko","Brian M. Hays","Manuel Goubet","Jean-Claude Guillemin","Arnaud Belloche"], "halId_s":"hal-04744993", "docType_s":"POSTER", "producedDateY_i":2024 },{ "citationRef_s":"27th International Conference on High Resolution Molecular Spectroscopy, Sep 2024, Bologna, Italy", "citationFull_s":"Pierre Asselin, Sathapana Chawananon, Manuel Goubet, Olivier Pirali. Jet-cooled mid-infrared laser spectroscopy of centrosymmetric and N-bearing PAHs. 27th International Conference on High Resolution Molecular Spectroscopy, Sep 2024, Bologna, Italy. <a target=\"_blank\" href=\"https://hal.science/hal-04744984v1\">⟨hal-04744984⟩</a>", "title_s":["Jet-cooled mid-infrared laser spectroscopy of centrosymmetric and N-bearing PAHs"], "authFullName_s":["Pierre Asselin","Sathapana Chawananon","Manuel Goubet","Olivier Pirali"], "halId_s":"hal-04744984", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"IRMMW -THz 2024, Sep 2024, Perth (Australia), Australia. pp.1-2, <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/IRMMW-THz60956.2024.10697539\">⟨10.1109/IRMMW-THz60956.2024.10697539⟩</a>", "citationFull_s":"Noureddin Osseiran, Jeyan Bichon, Sophie Eliet, Romain Peretti. Towards the elimination of water in THz-TDS data. 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User Operation of Sub-Picosecond THz Coherent Transition Radiation Parasitic to a VUV FEL. 39th International Free Electron Laser Conference, Aug 2019, Hamburg, Germany. pp.THP013, <a target=\"_blank\" href=\"https://dx.doi.org/10.18429/JACoW-FEL2019-THP013\">⟨10.18429/JACoW-FEL2019-THP013⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02497843v1\">⟨hal-02497843⟩</a>", "title_s":["User Operation of Sub-Picosecond THz Coherent Transition Radiation Parasitic to a VUV FEL"], "authFullName_s":["Simone Di Mitri","Nidhi Adhlakha","Enrico Allaria","Laura Badano","Giovanni de Ninno","Paola Di Pietro","Giulio Gaio","Luca Giannessi","Stefano Lupi","Giuseppe Penco","Andrea Perucchi","Federica Piccirilli","Primoz Rebernik Ribič","Elã©onore Roussel","Simone Spampinati","Carlo Spezzani","Mauro Trovò","Marco Veronese"], "halId_s":"hal-02497843", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Conférence Européenne sur les Aérosols, Aug 2019, GÖTEBORG, Sweden", "citationFull_s":"Antoine Bethier, David Delhaye, Ismael K. 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European Aerosol Conference - Conférence Européenne sur les Aérosols, Aug 2019, Göteborg, Sweden. <a target=\"_blank\" href=\"https://hal.science/hal-02396705v1\">⟨hal-02396705⟩</a>", "title_s":["UNREAL Project: Unveiling nucleation mechanism in aircraft engine exhaust and its link with fuel composition"], "authFullName_s":["Ismael K. Ortega","Cristian Focsa","Jean François Doussin","Véronique Riffault","Sylvain Picaud","Alexandre Albinet","Valérie Gros","Topi Rönkkö","Victor Archilla"], "halId_s":"hal-02396705", "docType_s":"POSTER", "producedDateY_i":2019 },{ "citationRef_s":"European Aerosol Conference, Aug 2019, Göthenburg, Sweden", "citationFull_s":"Ismael K. Ortega, Cristian Focsa, Jean-Francois Doussin, Véronique Riffault, Sylvain Picaud, et al.. UNREAL Project: Unveiling nucleation mechanism in aircraft engine exhaust and its link with fuel composition. European Aerosol Conference, Aug 2019, Göthenburg, Sweden. <a target=\"_blank\" href=\"https://hal.science/hal-03124210v1\">⟨hal-03124210⟩</a>", "title_s":["UNREAL Project: Unveiling nucleation mechanism in aircraft engine exhaust and its link with fuel composition"], "authFullName_s":["Ismael K. Ortega","Cristian Focsa","Jean-Francois Doussin","Véronique Riffault","Sylvain Picaud","Alexandre Albinet","Valérie Gros","Topi Rönnkö","Victor Archilla"], "halId_s":"hal-03124210", "docType_s":"POSTER", "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":"European Aerosol Conference 2019, Aug 2019, Göteborg, Sweden", "citationFull_s":"Irimiea C., Faccinetto A., Mercier X., Ortega I.-K., Nuns N., et al.. Laboratory flames under investigation: finding trends in soot nucleation and growth when secondary ion mass spectrometry meets statistical analysis. European Aerosol Conference 2019, Aug 2019, Göteborg, Sweden. <a target=\"_blank\" href=\"https://hal.science/hal-04530531v1\">⟨hal-04530531⟩</a>", "title_s":["Laboratory flames under investigation: finding trends in soot nucleation and growth when secondary ion mass spectrometry meets statistical analysis"], "authFullName_s":["Irimiea C.","Faccinetto A.","Mercier X.","Ortega I.-K.","Nuns N.","Therssen E.","Desgroux P.","Focsa C."], "halId_s":"hal-04530531", "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":"Conférence Européenne sur les Aérosols, Aug 2019, GÖTEBORG, Sweden", "citationFull_s":"David Delhaye, Ismael K. Ortega, Antoine Bethier, Mickaël Sicard, Axel Vicent, et al.. JETSCREEN Program -Impact of fuel composition on aeronautic emissions: Combustor rig test. Conférence Européenne sur les Aérosols, Aug 2019, GÖTEBORG, Sweden. <a target=\"_blank\" href=\"https://hal.science/hal-02396733v1\">⟨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. Conférence Européenne sur les Aérosols, Aug 2019, GÖTEBORG, Sweden. <a target=\"_blank\" href=\"https://hal.science/hal-02396795v1\">⟨hal-02396795⟩</a>", "title_s":["Optical properties of soot particles emitted by standard and alternative aviation fuels"], "authFullName_s":["Cornélia Irimiea","Ismael K. Ortega","David Delhaye","Antoine Berthier","Linhdan Ngo","Dumitru Duca","Yvain Carpentier","Mickaël Sicard","Bruno Raepsaet","Ajmal Khan Mohamed","Cristian Focsa","Eric Therssen","Frédéric Ser"], "halId_s":"hal-02396795", "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":"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-02334723v1\">⟨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-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":"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-03030027v1\">⟨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":"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":"Proceedings of the National Academy of Sciences of the United States of America, 2019, 116 (27), pp.13171-13172. <a target=\"_blank\" href=\"https://dx.doi.org/10.1073/pnas.1907751116\">⟨10.1073/pnas.1907751116⟩</a>", "citationFull_s":"Alessandro Furlan, Marine Jacquier, Aurore Woller, Laurent Héliot, Hélène Duez, et al.. Mathematical models converge on PGC1α as the key metabolic integrator of SIRT1 and AMPK regulation of the circadian clock. 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