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Congrès des Chimistes Théoriciens d’Expression Latine (CHITEL), Aug 2019, Montréal, Canada. <a target=\"_blank\" href=\"https://hal.science/hal-02273766\">⟨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":"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. 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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. Conférence Européenne sur les Aérosols, Aug 2019, GÖTEBORG, Sweden. <a target=\"_blank\" href=\"https://hal.science/hal-02396795\">⟨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":"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( 3 P) + OH(X 2 Π) Reaction. 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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.. 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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. 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