Publications

HAL

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Atalante 2024, Sep 2024, Avignon (FR), France. <a target=\"_blank\" href=\"https://www.atalante2024.org\"></a>, 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04390034\">⟨hal-04390034⟩</a>", "title_s":["Complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental, thermodynamic, and ab initio study"], "authFullName_s":["Norbert Jordan", "Isabelle Jessat", "Nina Huittinen", "Florent Réal", "Valérie Vallet"], "halId_s":"hal-04390034", "docType_s":"POSTER", "producedDateY_i":2024}, { "citationRef_s":"R3C 2024, 3ème Rencontres Rayonnement Radiochimie, Jun 2024, Nîmes (France), France. <a target=\"_blank\" href=\"https://r3c-2024.sciencesconf.org\"></a>, 2024", "citationFull_s":"Norbert Jordan, Isabelle Jessat, Nina Huittinen, Florent Réal, Valérie Vallet. Complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental, thermodynamic, and ab initio study. R3C 2024, 3ème Rencontres Rayonnement Radiochimie, Jun 2024, Nîmes (France), France. <a target=\"_blank\" href=\"https://r3c-2024.sciencesconf.org\"></a>, 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04471812\">⟨hal-04471812⟩</a>", "title_s":["Complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental, thermodynamic, and ab initio study"], "authFullName_s":["Norbert Jordan", "Isabelle Jessat", "Nina Huittinen", "Florent Réal", "Valérie Vallet"], "halId_s":"hal-04471812", "docType_s":"POSTER", "producedDateY_i":2024}, { "citationRef_s":"2024 MRS Spring Meeting, Apr 2024, Seattle, United States", "citationFull_s":"Valérie Vallet, Wilken Aldair Misael, Hanna Oher, Richard E. Wilson, André Severo Pereira Gomes. Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy. 2024 MRS Spring Meeting, Apr 2024, Seattle, United States. <a target=\"_blank\" href=\"https://hal.science/hal-04403977\">⟨hal-04403977⟩</a>", "title_s":["Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy"], "authFullName_s":["Valérie Vallet", "Wilken Aldair Misael", "Hanna Oher", "Richard E. Wilson", "André Severo Pereira Gomes"], "halId_s":"hal-04403977", "docType_s":"COMM", "producedDateY_i":2024}, { "citationRef_s":"53rd Journées des Actinides international conference, Apr 2024, Lille, France", "citationFull_s":"Tamara Shaaban, Valérie Vallet, Florent Réal, Rémi Maurice. Effect of ligands on Pa5+ and PaO3+ relative stabilities: A computational study. 53rd Journées des Actinides international conference, Apr 2024, Lille, France. <a target=\"_blank\" href=\"https://hal.science/hal-04417599\">⟨hal-04417599⟩</a>", "title_s":["Effect of ligands on Pa5+ and PaO3+ relative stabilities: A computational study"], "authFullName_s":["Tamara Shaaban", "Valérie Vallet", "Florent Réal", "Rémi Maurice"], "halId_s":"hal-04417599", "docType_s":"COMM", "producedDateY_i":2024}, { "citationRef_s":"2024", "citationFull_s":"Quentin Chauleur, Radu Chicireanu, Guillaume Dujardin, Jean-Claude Garreau, Adam Rançon. Numerical study of the Gross-Pitaevskii equation on a two-dimensional ring and vortex nucleation. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04545713\">⟨hal-04545713⟩</a>", "title_s":["Numerical study of the Gross-Pitaevskii equation on a two-dimensional ring and vortex nucleation"], "authFullName_s":["Quentin Chauleur", "Radu Chicireanu", "Guillaume Dujardin", "Jean-Claude Garreau", "Adam Rançon"], "halId_s":"hal-04545713", "docType_s":"UNDEFINED", "producedDateY_i":2024}, { "citationRef_s":"53rd Journées des Actinides international conference, Apr 2024, Lille, France", "citationFull_s":"Hanna Oher, Melody Maloubier, C. Le Naour, Florent Réal, Valérie Vallet, et al.. Chemistry and speciation of protactinium – a theoretical study. 53rd Journées des Actinides international conference, Apr 2024, Lille, France. <a target=\"_blank\" href=\"https://hal.science/hal-04417209\">⟨hal-04417209⟩</a>", "title_s":["Chemistry and speciation of protactinium – a theoretical study"], "authFullName_s":["Hanna Oher", "Melody Maloubier", "C. Le Naour", "Florent Réal", "Valérie Vallet", "Rémi Maurice"], "halId_s":"hal-04417209", "docType_s":"COMM", "producedDateY_i":2024}, { "citationRef_s":"SPIE. Photonics Europe, Apr 2024, Strasbourg, France", "citationFull_s":"Alexandre Mucci, Pierre Suret, François Copie, Stéphane Randoux, Andrey Gelash. Manipulation of solitons in optical fiber experiments. SPIE. Photonics Europe, Apr 2024, Strasbourg, France. <a target=\"_blank\" href=\"https://hal.science/hal-04547200\">⟨hal-04547200⟩</a>", "title_s":["Manipulation of solitons in optical fiber experiments"], "authFullName_s":["Alexandre Mucci", "Pierre Suret", "François Copie", "Stéphane Randoux", "Andrey Gelash"], "halId_s":"hal-04547200", "docType_s":"COMM", "producedDateY_i":2024}, { "citationRef_s":"2024", "citationFull_s":"Kazuki Hashimoto, Dmitri B Horoshko, Mikhail I Kolobov, Yoad Michael, Ziv Gefen, et al.. Fourier-transform infrared spectroscopy with undetected photons from high-gain spontaneous parametric down-conversion. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04531978\">⟨hal-04531978⟩</a>", "title_s":["Fourier-transform infrared spectroscopy with undetected photons from high-gain spontaneous parametric down-conversion"], "authFullName_s":["Kazuki Hashimoto", "Dmitri B Horoshko", "Mikhail I Kolobov", "Yoad Michael", "Ziv Gefen", "Maria V Chekhova"], "halId_s":"hal-04531978", "docType_s":"UNDEFINED", "producedDateY_i":2024}, { "citationRef_s":"2024", "citationFull_s":"A.D Brynes, G Perosa, C.-Y Tsai, E Allaria, L Badano, et al.. Mitigation of the Microbunching Instability Through Transverse Landau Damping. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04530450\">⟨hal-04530450⟩</a>", "title_s":["Mitigation of the Microbunching Instability Through Transverse Landau Damping"], "authFullName_s":["A.D Brynes", "G Perosa", "C.-Y Tsai", "E Allaria", "L Badano", "G de Ninno", "E Ferrari", "D Garzella", "L Giannessi", "G Penco", "P. Rebernik Ribič", "E Roussel", "S Spampinati", "C Spezzani", "M Trovò", "M Veronese", "S Di Mitri"], "halId_s":"hal-04530450", "docType_s":"UNDEFINED", "producedDateY_i":2024}, { "citationRef_s":"Molecular-Level Understanding of Atmospheric Aerosols, Apr 2024, Cargèse, France", "citationFull_s":"Rawan Abouhaidar, Denis Duflot, Céline Toubin. Reaction of Maleic Acid with Ozone at the Aqueous Interface. Molecular-Level Understanding of Atmospheric Aerosols, Apr 2024, Cargèse, France. <a target=\"_blank\" href=\"https://hal.science/hal-04525067\">⟨hal-04525067⟩</a>", "title_s":["Reaction of Maleic Acid with Ozone at the Aqueous Interface"], "authFullName_s":["Rawan Abouhaidar", "Denis Duflot", "Céline Toubin"], "halId_s":"hal-04525067", "docType_s":"COMM", "producedDateY_i":2024}, { "citationRef_s":"Molecular-Level Understanding of Atmospheric Aerosols, Apr 2024, Cargèse, France. <a target=\"_blank\" href=\"https://muoaa2024.sciencesconf.org/\"></a>, 2024", "citationFull_s":"Rawan Abouhaidar, Denis Duflot, Barbara Wyslouzil, Céline Toubin. Molecular Dynamics Simulation of Freezing of Aqueous Alcohol Surfaces: Investigating the Isomer Effect. Molecular-Level Understanding of Atmospheric Aerosols, Apr 2024, Cargèse, France. <a target=\"_blank\" href=\"https://muoaa2024.sciencesconf.org/\"></a>, 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04526168\">⟨hal-04526168⟩</a>", "title_s":["Molecular Dynamics Simulation of Freezing of Aqueous Alcohol Surfaces: Investigating the Isomer Effect"], "authFullName_s":["Rawan Abouhaidar", "Denis Duflot", "Barbara Wyslouzil", "Céline Toubin"], "halId_s":"hal-04526168", "docType_s":"POSTER", "producedDateY_i":2024}, { "citationRef_s":"Molecular-Level Understanding of Atmospheric Aerosols, Apr 2024, Cargèse, France. <a target=\"_blank\" href=\"https://muoaa2024.sciencesconf.org/\"></a>, 2024", "citationFull_s":"Gilberto Alou, Alejandro Rivero Santamaría, Céline Toubin, Maurice Monnerville. Reactivity, scattering, and energetic distribution of collisions between nitric oxide and oxidized graphite: Insights from AIMD calculations. Molecular-Level Understanding of Atmospheric Aerosols, Apr 2024, Cargèse, France. <a target=\"_blank\" href=\"https://muoaa2024.sciencesconf.org/\"></a>, 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04526158\">⟨hal-04526158⟩</a>", "title_s":["Reactivity, scattering, and energetic distribution of collisions between nitric oxide and oxidized graphite: Insights from AIMD calculations"], "authFullName_s":["Gilberto Alou", "Alejandro Rivero Santamaría", "Céline Toubin", "Maurice Monnerville"], "halId_s":"hal-04526158", "docType_s":"POSTER", "producedDateY_i":2024}, { "citationRef_s":"Focus on Microscopy-FOM2024, Mar 2024, Gênes, Italy", "citationFull_s":"Hervé Rigneault, Naveen Gajendra Kumar, Rosa Cossart, Dylan Septier, Gaelle Brévalle-Waslilewki, et al.. 2-Photon Imaging Probe for In-vivo Brain Imaging in Freely Moving Rodents. Focus on Microscopy-FOM2024, Mar 2024, Gênes, Italy. <a target=\"_blank\" href=\"https://hal.science/hal-04535475\">⟨hal-04535475⟩</a>", "title_s":["2-Photon Imaging Probe for In-vivo Brain Imaging in Freely Moving Rodents"], "authFullName_s":["Hervé Rigneault", "Naveen Gajendra Kumar", "Rosa Cossart", "Dylan Septier", "Gaelle Brévalle-Waslilewki", "A. Kudlinski", "Attila Kaszas"], "halId_s":"hal-04535475", "docType_s":"COMM", "producedDateY_i":2024}, { "citationRef_s":"Focus on Microscopy- FOM2024, Mar 2024, Gênes, Italy", "citationFull_s":"Hervé Rigneault, Dylan Septier, Gaelle Brévalle-Waslilewki, Jim Wang, Naveen Gajendra Kumar, et al.. Label free highly multimodal nonlinear endoscope using hollow core fiber. Focus on Microscopy- FOM2024, Mar 2024, Gênes, Italy. <a target=\"_blank\" href=\"https://hal.science/hal-04535479\">⟨hal-04535479⟩</a>", "title_s":["Label free highly multimodal nonlinear endoscope using hollow core fiber"], "authFullName_s":["Hervé Rigneault", "Dylan Septier", "Gaelle Brévalle-Waslilewki", "Jim Wang", "Naveen Gajendra Kumar", "A. Kudlinski"], "halId_s":"hal-04535479", "docType_s":"COMM", "producedDateY_i":2024}, { "citationRef_s":"IEEE Transactions on Nuclear Science, 2024, pp.1-1. <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/TNS.2024.3378803\">⟨10.1109/TNS.2024.3378803⟩</a>", "citationFull_s":"F. Fricano, A. Morana, D. Lambert, C. Hoehr, C. Campanella, et al.. Very High Dose Rate Proton Dosimetry with Radioluminescent Silica-based Optical Fibers. IEEE Transactions on Nuclear Science, 2024, pp.1-1. <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/TNS.2024.3378803\">⟨10.1109/TNS.2024.3378803⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04516311\">⟨hal-04516311⟩</a>", "title_s":["Very High Dose Rate Proton Dosimetry with Radioluminescent Silica-based Optical Fibers"], "authFullName_s":["F. Fricano", "A. Morana", "D. Lambert", "C. Hoehr", "C. Campanella", "C. Bélanger-Champagne", "M. Trinczek", "H. El Hamzaoui", "B. Capoen", "A. Cassez", "M. Bouazaoui", "G. Mélin", "T. Robin", "A. Boukenter", "E. Marin", "Y. Ouerdane", "P. Paillet", "S. Girard"], "halId_s":"hal-04516311", "docType_s":"ART", "producedDateY_i":2024}, { "citationRef_s":"Optics and Laser Technology, 2024, 170, pp.110278. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.optlastec.2023.110278\">⟨10.1016/j.optlastec.2023.110278⟩</a>", "citationFull_s":"Alexandre Lerner, Romain Cotillard, Thomas Blanchet, Nicolas Roussel, Géraud Bouwmans, et al.. An intrinsic sensitivity calibration scheme for high temperature measurements using femtosecond point-by-point written fiber Bragg gratings. Optics and Laser Technology, 2024, 170, pp.110278. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.optlastec.2023.110278\">⟨10.1016/j.optlastec.2023.110278⟩</a>. <a target=\"_blank\" href=\"https://cea.hal.science/cea-04459347\">⟨cea-04459347⟩</a>", "title_s":["An intrinsic sensitivity calibration scheme for high temperature measurements using femtosecond point-by-point written fiber Bragg gratings"], "authFullName_s":["Alexandre Lerner", "Romain Cotillard", "Thomas Blanchet", "Nicolas Roussel", "Géraud Bouwmans", "Guillaume Laffont"], "halId_s":"cea-04459347", "docType_s":"ART", "producedDateY_i":2024}, { "citationRef_s":"2024", "citationFull_s":"Farid Madani, Maxime Denis, Pascal Szriftgiser, Jean Claude Garreau, Adam Rançon, et al.. Exploring quantum criticality in a 4D quantum disordered system. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04480688\">⟨hal-04480688⟩</a>", "title_s":["Exploring quantum criticality in a 4D quantum disordered system"], "authFullName_s":["Farid Madani", "Maxime Denis", "Pascal Szriftgiser", "Jean Claude Garreau", "Adam Rançon", "Radu Chicireanu"], "halId_s":"hal-04480688", "docType_s":"UNDEFINED", "producedDateY_i":2024}, { "citationRef_s":"2024", "citationFull_s":"Quentin Chauleur. CONTINUUM LIMIT OF THE DISCRETE NONLINEAR KLEIN-GORDON EQUATION. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04470275\">⟨hal-04470275⟩</a>", "title_s":["CONTINUUM LIMIT OF THE DISCRETE NONLINEAR KLEIN-GORDON EQUATION"], "authFullName_s":["Quentin Chauleur"], "halId_s":"hal-04470275", "docType_s":"UNDEFINED", "producedDateY_i":2024}, { "citationRef_s":"Advanced Materials, 2024, <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/adma.202309497\">⟨10.1002/adma.202309497⟩</a>", "citationFull_s":"Manoj Gupta, Abhishek Kumar, Prakash Pitchappa, Yi Ji Tan, Pascal Szriftgiser, et al.. 150 Gbps THz Chipscale Topological Photonic Diplexer. Advanced Materials, 2024, <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/adma.202309497\">⟨10.1002/adma.202309497⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04465640\">⟨hal-04465640⟩</a>", "title_s":["150 Gbps THz Chipscale Topological Photonic Diplexer"], "authFullName_s":["Manoj Gupta", "Abhishek Kumar", "Prakash Pitchappa", "Yi Ji Tan", "Pascal Szriftgiser", "Guillaume Ducournau", "Ranjan Singh"], "halId_s":"hal-04465640", "docType_s":"ART", "producedDateY_i":2024}, { "citationRef_s":"IEEE Sensors Journal, 2024, pp.1-1. <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/JSEN.2024.3362072\">⟨10.1109/JSEN.2024.3362072⟩</a>", "citationFull_s":"Ismail Zghari, Hicham El Hamzaoui, Adriana Morana, Youcef Ouerdane, Bruno Capoen, et al.. Ce/Gd-codoped sol-gel silica glasses: towards temperature-independent radiation dosimeters. 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Finite volumes for the Gross-Pitaevskii equation. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04439060\">⟨hal-04439060⟩</a>", "title_s":["Finite volumes for the Gross-Pitaevskii equation"], "authFullName_s":["Quentin Chauleur"], "halId_s":"hal-04439060", "docType_s":"UNDEFINED", "producedDateY_i":2024}, { "citationRef_s":"2024", "citationFull_s":"Kevin Focke, Matteo de Santis, Mario Wolter, Jessica A. Martinez B, Valérie Vallet, et al.. Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04431912\">⟨hal-04431912⟩</a>", "title_s":["Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages"], "authFullName_s":["Kevin Focke", "Matteo de Santis", "Mario Wolter", "Jessica A. Martinez B", "Valérie Vallet", "André Severo Pereira Gomes", "Małgorzata Olejniczak", "Christoph R. 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XXIV Symposium on Atomic, Cluster and Surface Physics, SASP 2024, Jan 2024, Andalo, Trento, Italy. <a target=\"_blank\" href=\"https://hal.science/hal-04441682\">⟨hal-04441682⟩</a>", "title_s":["Mechanisms of Non-Thermal Desorption from Molecular Ices: Photon-and Electron-Induced Processes"], "authFullName_s":["D Torres-Díaz", "L Janin", "L Amiaud", "A Lafosse", "R Basalgète", "A Hacquard", "D Toulouse", "X Michaut", "L Philippe", "G Féraud", "J.-H Fillion", "M Bertin", "J A Noble", "S Del Fré"], "halId_s":"hal-04441682", "docType_s":"COMM", "producedDateY_i":2024}, { "citationRef_s":"2024", "citationFull_s":"Jessica A. Martinez B., Matteo de Santis, Michele Pavanello, Valérie Vallet, André Severo Pereira Gomes. Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04431931\">⟨hal-04431931⟩</a>", "title_s":["Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding"], "authFullName_s":["Jessica A. Martinez B.", "Matteo de Santis", "Michele Pavanello", "Valérie Vallet", "André Severo Pereira Gomes"], "halId_s":"hal-04431931", "docType_s":"UNDEFINED", "producedDateY_i":2024}, { "citationRef_s":"Journal of Chemical Theory and Computation, 2024, 20 (2), pp.677-694. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.3c00812\">⟨10.1021/acs.jctc.3c00812⟩</a>", "citationFull_s":"Xiang Yuan, Loïc Halbert, Johann Valentin Pototschnig, Anastasios Papadopoulos, Sonia Coriani, et al.. Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures. Journal of Chemical Theory and Computation, 2024, 20 (2), pp.677-694. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.3c00812\">⟨10.1021/acs.jctc.3c00812⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04172087\">⟨hal-04172087⟩</a>", "title_s":["Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures"], "authFullName_s":["Xiang Yuan", "Loïc Halbert", "Johann Valentin Pototschnig", "Anastasios Papadopoulos", "Sonia Coriani", "Lucas Visscher", "André Severo Pereira Gomes"], "halId_s":"hal-04172087", "docType_s":"ART", "producedDateY_i":2024}, { "citationRef_s":"Colloque du G3, Jan 2024, Genève, Suisse", "citationFull_s":"Annunziata Savoia. Un exemple concret de démarche qualité en recherche dans le réseau métier Optique Photonique et Applications Laser (OPAL) en région Hauts-de-France. Colloque du G3, Jan 2024, Genève, Suisse. <a target=\"_blank\" href=\"https://hal.science/hal-04460023\">⟨hal-04460023⟩</a>", "title_s":["Un exemple concret de démarche qualité en recherche dans le réseau métier Optique Photonique et Applications Laser (OPAL) en région Hauts-de-France"], "authFullName_s":["Annunziata Savoia"], "halId_s":"hal-04460023", "docType_s":"COMM", "producedDateY_i":2024}, { "citationRef_s":"2024", "citationFull_s":"Siddharth Sivankutty, Esben Ravn Andresen, Géraud Bouwmans, Thomas G. Brown, Miguel Alonso, et al.. Single-shot polarimetry imaging of multicore fiber. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-01308821\">⟨hal-01308821⟩</a>", "title_s":["Single-shot polarimetry imaging of multicore fiber"], "authFullName_s":["Siddharth Sivankutty", "Esben Ravn Andresen", "Géraud Bouwmans", "Thomas G. Brown", "Miguel Alonso", "Hervé Rigneault"], "halId_s":"hal-01308821", "docType_s":"UNDEFINED", "producedDateY_i":2024}, { "citationRef_s":"Journal of Chemical Physics, 2024, 160 (7), <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0188491\">⟨10.1063/5.0188491⟩</a>", "citationFull_s":"Alejandro Rivero Santamaría, Mario Piris. Time evolution of natural orbitals in ab initio molecular dynamics. 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In this contribution we discuss our recent implementation [3] in the Dirac program [4] of the equation of motion coupled cluster method for excitation energies (EOM-EE-CCSD), single electron attachment (EOM-EA-CCSD) and single electron detachment (EOM-IPCCSD). We showcase the method by addressing the determination of the low-lying states of oxide radicals of group 17 elements (XO, X = Cl, Br, I, At, Ts), the excited and ionized states of the PuO2 molecule in the gas phase [5], as well as the ionization energies of halide ions in water droplets [6]. In the latter case, we use the frozen density embedding approach to combine EOM-IP-CCSD (for the halogens) and the SAOP model potential (for the water molecules) to determine the ionization energies for the complete halide droplet system, while sampling different nuclear configurations with snapshots obtained from classical molecular dynamics simulations with polarizable force fields [7]. This work has been supported by the French national agency for research, contract ANR-11-LABX-0005 chemical and physical properties of the atmosphere (CaPPA). References 1. T. Fleig, Chem. Phys., 2 (2012) 395 ; T. Saue, ChemPhysChem, 12 (2011) 3077 2. E. Epifanovsky et al, J. Phys. Chem., 143 (2015) 064102 ; Z. Cao, Z. Li, F. Wang, W. Liu, Phys. Chem. Chem. Phys., 19 (2017) 3713 ; L. Cheng, F. Wang, J. F. Stanton, J. Gauss, J. Phys. Chem., 148 (2018) 044108 3. A. Shee, T. Saue, L. Visscher, A. S. P. Gomes, J. Phys. Chem., 149 (2018) 174113 4. http://diracprogram.org 5. S. Kervazo, F. Real, F. Virot, A. S. P. Gomes, V. Vallet arXiv:1906.03157 (2019) 6. Y. Bouchafra, A. Shee, F. Real, V. Vallet, A. S. P. Gomes Phys. Rev. Lett., 121 (2018) 266001 7. F. Real et al, J. Chem. 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