PUBLICATIONS ET CONFÉRENCES

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Français. <a target=\"_blank\" href=\"https://www.theses.fr/2019LILUR031\">⟨NNT : 2019LILUR031⟩</a>. <a target=\"_blank\" href=\"https://theses.hal.science/tel-03768323v1\">⟨tel-03768323⟩</a>", "title_s":["Sur la performance des approches des sous-systèmes pour la modélisation les espèces contenant des éléments lourds dans les solutions","On the performance of subsystem approaches to model heavy element species in solution"], "authFullName_s":["Yassine Bouchafra"], "halId_s":"tel-03768323", "docType_s":"THESE", "producedDateY_i":2019 },{ "citationRef_s":"Springer Nature Switzerland AG 2019. Radiation in Bioanalysis, 8, Springer International Publishing, pp.43-81, 2019, Bioanalysis, <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/978-3-030-28247-9_2\">⟨10.1007/978-3-030-28247-9_2⟩</a>", "citationFull_s":"Denis Duflot, Søren Vrønning Hoffmann, Nykola Jones, Paulo Limão-Vieira. Synchrotron Radiation UV-VUV Photoabsorption of Gas Phase Molecules. 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Impact of temperature on the complexation of Eu(III) and Cm(III) with aqueous phosphates. 17th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2019, Kyoto, Japan. <a target=\"_blank\" href=\"http://web.apollon.nta.co.jp/migration2019/index.html\"></a>, 2019. <a target=\"_blank\" href=\"https://hal.science/hal-02282363v1\">⟨hal-02282363⟩</a>", "title_s":["Impact of temperature on the complexation of Eu(III) and Cm(III) with aqueous phosphates"], "authFullName_s":["Norbert Jordan","Nina Huittinen","Isabelle Jessat","Florent Réal","Valérie Vallet","Sebastian Starke","Maximilian Demnitz","Henry Lösch","Vinzenz Brendler"], "halId_s":"hal-02282363", "docType_s":"POSTER", "producedDateY_i":2019 },{ "citationRef_s":"11th International conference on Nuclear Criticality Safety, ICNC 2019, Sep 2019, PARIS, France", "citationFull_s":"Ichou Raphaëlle, Vaibhav Jaiswal, Luiz Leal, Florent Réal, Valérie Vallet. Testing thermal scattering law for light water at 600 k using vesta 2.2.0 depletion calculations. 11th International conference on Nuclear Criticality Safety, ICNC 2019, Sep 2019, PARIS, France. <a target=\"_blank\" href=\"https://hal.science/hal-02463773v1\">⟨hal-02463773⟩</a>", "title_s":["Testing thermal scattering law for light water at 600 k using vesta 2.2.0 depletion calculations"], "authFullName_s":["Ichou Raphaëlle","Vaibhav Jaiswal","Luiz Leal","Florent Réal","Valérie Vallet"], "halId_s":"hal-02463773", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Computation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France", "citationFull_s":"Valérie Vallet, Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot. Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic Properties. Computation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France. <a target=\"_blank\" href=\"https://hal.science/hal-02166496v1\">⟨hal-02166496⟩</a>", "title_s":["Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic Properties"], "authFullName_s":["Valérie Vallet","Sophie Kervazo","Florent Réal","André Severo Pereira Gomes","François Virot"], "halId_s":"hal-02166496", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"12th European Conference on Computational Theoretical Chemistry, Sep 2019, Perugia, Italy", "citationFull_s":"Abdelmounaim Failali, Dominique Guillaumont, Eléonor Acher, Valérie Vallet, Florent Réal. Theoretical study of Plutonium complexes with monoamides. 12th European Conference on Computational Theoretical Chemistry, Sep 2019, Perugia, Italy. <a target=\"_blank\" href=\"https://hal.science/hal-03145191v1\">⟨hal-03145191⟩</a>", "title_s":["Theoretical study of Plutonium complexes with monoamides"], "authFullName_s":["Abdelmounaim Failali","Dominique Guillaumont","Eléonor Acher","Valérie Vallet","Florent Réal"], "halId_s":"hal-03145191", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"European Aerosol Conference, Aug 2019, Göthenburg, Sweden", "citationFull_s":"Antoine Roose, Céline Toubin, Sébastien Dusanter, Véronique Riffault, Denis Duflot. HO2 accommodation on dicarboxylic acid aerosols: a combined experimental and theoretical study. European Aerosol Conference, Aug 2019, Göthenburg, Sweden. <a target=\"_blank\" href=\"https://hal.science/hal-03124201v1\">⟨hal-03124201⟩</a>", "title_s":["HO2 accommodation on dicarboxylic acid aerosols: a combined experimental and theoretical study"], "authFullName_s":["Antoine Roose","Céline Toubin","Sébastien Dusanter","Véronique Riffault","Denis Duflot"], "halId_s":"hal-03124201", "docType_s":"POSTER", "producedDateY_i":2019 },{ "citationRef_s":"Congrès des Chimistes Théoriciens d’Expression Latine (CHITEL), Aug 2019, Montréal, Canada", "citationFull_s":"Céline Toubin. Toward a molecular level understanding of heterogeneous processes relevant for the atmosphere or the interstellar medium. Congrès des Chimistes Théoriciens d’Expression Latine (CHITEL), Aug 2019, Montréal, Canada. <a target=\"_blank\" href=\"https://hal.science/hal-02273766v1\">⟨hal-02273766⟩</a>", "title_s":["Toward a molecular level understanding of heterogeneous processes relevant for the atmosphere or the interstellar medium"], "authFullName_s":["Céline Toubin"], "halId_s":"hal-02273766", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"The Journal of Chemical Physics, 2019, 151 (7), <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.5114901\">⟨10.1063/1.5114901⟩</a>", "citationFull_s":"Jacques Desmarais, Jean-Pierre Flament, Alessandro Erba. Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory. The Journal of Chemical Physics, 2019, 151 (7), <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.5114901\">⟨10.1063/1.5114901⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04699215v1\">⟨hal-04699215⟩</a>", "title_s":["Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory"], "authFullName_s":["Jacques Desmarais","Jean-Pierre Flament","Alessandro Erba"], "halId_s":"hal-04699215", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"Journal of Physical Chemistry A, 2019, 123 (36), pp.7683-7692. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpca.9b04699\">⟨10.1021/acs.jpca.9b04699⟩</a>", "citationFull_s":"Alejandro Rivero Santamaría, Pascal Larregaray, Laurent Bonnet, Fabrice Dayou, Maurice Monnerville. The Intricate Dynamics of the Si(3P) + OH(X2Π) Reaction. Journal of Physical Chemistry A, 2019, 123 (36), pp.7683-7692. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpca.9b04699\">⟨10.1021/acs.jpca.9b04699⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02321818v2\">⟨hal-02321818v2⟩</a>", "title_s":["The Intricate Dynamics of the Si(3P) + OH(X2Π) Reaction"], "authFullName_s":["Alejandro Rivero Santamaría","Pascal Larregaray","Laurent Bonnet","Fabrice Dayou","Maurice Monnerville"], "halId_s":"hal-02321818", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"Frontiers in Chemistry, 2019, 7, pp.576. <a target=\"_blank\" href=\"https://dx.doi.org/10.3389/fchem.2019.00576\">⟨10.3389/fchem.2019.00576⟩</a>", "citationFull_s":"Ramón Lorenzo Panadés-Barrueta, Emilio Martinez-Nunez, Daniel Peláez. Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations. Frontiers in Chemistry, 2019, 7, pp.576. <a target=\"_blank\" href=\"https://dx.doi.org/10.3389/fchem.2019.00576\">⟨10.3389/fchem.2019.00576⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02197291v1\">⟨hal-02197291⟩</a>", "title_s":["Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations"], "authFullName_s":["Ramón Lorenzo Panadés-Barrueta","Emilio Martinez-Nunez","Daniel Peláez"], "halId_s":"hal-02197291", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway", "citationFull_s":"Yassine Bouchafra, Loïc Halbert, Florent Réal, Valérie Vallet, François Virot, et al.. Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians. ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway. <a target=\"_blank\" href=\"https://hal.science/hal-02157296v1\">⟨hal-02157296⟩</a>", "title_s":["Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians","Methods based on the coupled cluster ansatz and employing four-component Hamiltonians are particularly appealing in treating the electronic structure of molecules containing heavy centers, due to their ecient treatment of electron correlation and spin-orbit coupling (SOC) [1] on the same footing, up to and including the superheavy elements, as well as to serve as benchmark to more approximate relativistic Hamiltonians, notably those where SOC is treated more approximately (see for instance [2] and references therein).In this contribution we discuss our recent implementation [3] in the Dirac program [4] of the equation of motion coupled cluster method for excitation energies (EOM-EE-CCSD), single electron attachment (EOM-EA-CCSD) and single electron detachment (EOM-IPCCSD). We showcase the method by addressing the determination of the low-lying statesof oxide radicals of group 17 elements (XO, X = Cl, Br, I, At, Ts), the excited and ionized states of the PuO2 molecule in the gas phase [5], as well as the ionization energies of halide ions in water droplets [6]. In the latter case, we use the frozen density embedding approach to combine EOM-IP-CCSD (for the halogens) and the SAOP model potential (for the water molecules) to determine the ionization energies for the complete halide droplet system, while sampling different nuclear configurations with snapshots obtained from classical molecular dynamics simulations with polarizable force fields [7].This work has been supported by the French national agency for research, contract ANR-11-LABX-0005 chemical and physical properties of the atmosphere (CaPPA).References1. T. Fleig, Chem. Phys., 2 (2012) 395 ; T. Saue, ChemPhysChem, 12 (2011) 30772. E. Epifanovsky et al, J. Phys. Chem., 143 (2015) 064102 ; Z. Cao, Z. Li, F. Wang,W. Liu, Phys. Chem. Chem. Phys., 19 (2017) 3713 ; L. Cheng, F. Wang, J. F. Stanton,J. Gauss, J. Phys. Chem., 148 (2018) 0441083. A. Shee, T. Saue, L. Visscher, A. S. P. Gomes, J. Phys. Chem., 149 (2018) 1741134. http://diracprogram.org5. S. Kervazo, F. Real, F. Virot, A. S. P. Gomes, V. Vallet arXiv:1906.03157 (2019)6. Y. Bouchafra, A. Shee, F. Real, V. Vallet, A. S. P. Gomes Phys. Rev. Lett., 121 (2018)2660017. F. Real et al, J. Chem. Phys., 144, (2016) 124513"], "authFullName_s":["Yassine Bouchafra","Loïc Halbert","Florent Réal","Valérie Vallet","François Virot","Avijit Shee","Trond Saue","Lucas Visscher","André Severo Pereira Gomes"], "halId_s":"hal-02157296", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France", "citationFull_s":"Valérie Vallet, Florent Réal, André Severo Pereira Gomes. Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée. 25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France. <a target=\"_blank\" href=\"https://hal.science/hal-02020843v1\">⟨hal-02020843⟩</a>", "title_s":["Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée"], "authFullName_s":["Valérie Vallet","Florent Réal","André Severo Pereira Gomes"], "halId_s":"hal-02020843", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France", "citationFull_s":"Florent Réal, Eléonor Acher, Michel Masella, Valérie Vallet. 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":"Conseil scientifique du Labex CaPPA, Jul 2019, Villeneuve d'Ascq, France", "citationFull_s":"Antoine Roose, Sébastien Dusanter, Céline Toubin, Denis Duflot, Véronique Riffault. Combined theoretical and experimental investigations of peroxy radical uptake on organic aerosols. Conseil scientifique du Labex CaPPA, Jul 2019, Villeneuve d'Ascq, France. <a target=\"_blank\" href=\"https://hal.science/hal-02964837v1\">⟨hal-02964837⟩</a>", "title_s":["Combined theoretical and experimental investigations of peroxy radical uptake on organic aerosols"], "authFullName_s":["Antoine Roose","Sébastien Dusanter","Céline Toubin","Denis Duflot","Véronique Riffault"], "halId_s":"hal-02964837", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Journal of Physical Chemistry Letters, 2019, 10, pp.3580-3585. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpclett.9b01401\">⟨10.1021/acs.jpclett.9b01401⟩</a>", "citationFull_s":"Jacques Desmarais, Jean-Pierre Flament, Alessandro Erba. Fundamental Role of Fock Exchange in Relativistic Density Functional Theory. Journal of Physical Chemistry Letters, 2019, 10, pp.3580-3585. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpclett.9b01401\">⟨10.1021/acs.jpclett.9b01401⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02163004v1\">⟨hal-02163004⟩</a>", "title_s":["Fundamental Role of Fock Exchange in Relativistic Density Functional Theory"], "authFullName_s":["Jacques Desmarais","Jean-Pierre Flament","Alessandro Erba"], "halId_s":"hal-02163004", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"10th International Meeting on Atomic and Molecular Physics and Chemistry 2019, Jun 2019, Madrid, Spain", "citationFull_s":"Ramón Lorenzo Panadés-Barrueta, Emilio Martinez-Nunez, Daniel Peláez. Automatic Computation of Potential Energy Surfaces for MCTDH Quantum Dynamics using Reparametrized Semiempirical Hamiltonians. 10th International Meeting on Atomic and Molecular Physics and Chemistry 2019, Jun 2019, Madrid, Spain. <a target=\"_blank\" href=\"https://hal.science/hal-02157097v1\">⟨hal-02157097⟩</a>", "title_s":["Automatic Computation of Potential Energy Surfaces for MCTDH Quantum Dynamics using Reparametrized Semiempirical Hamiltonians"], "authFullName_s":["Ramón Lorenzo Panadés-Barrueta","Emilio Martinez-Nunez","Daniel Peláez"], "halId_s":"hal-02157097", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"10th International Meeting on Atomic and Molecular Physics and Chemistry 2019, Jun 2019, Madrid, Spain. <a target=\"_blank\" href=\"https://imampc2019.wordpress.com/\"></a>, 2019", "citationFull_s":"Ramón Lorenzo Panadés-Barrueta, Emilio Martinez-Nunez, Daniel Peláez. Automatic computation of global intermolecular potential energy surfaces for non-covalently bound systems. 10th International Meeting on Atomic and Molecular Physics and Chemistry 2019, Jun 2019, Madrid, Spain. <a target=\"_blank\" href=\"https://imampc2019.wordpress.com/\"></a>, 2019. <a target=\"_blank\" href=\"https://hal.science/hal-02157098v1\">⟨hal-02157098⟩</a>", "title_s":["Automatic computation of global intermolecular potential energy surfaces for non-covalently bound systems"], "authFullName_s":["Ramón Lorenzo Panadés-Barrueta","Emilio Martinez-Nunez","Daniel Peláez"], "halId_s":"hal-02157098", "docType_s":"POSTER", "producedDateY_i":2019 },{ "citationRef_s":"Rencontres Prospectives 2019 : \"Modélisations multi-échelle\", Jun 2019, Nantes, France", "citationFull_s":"Florent Réal, Denis Duflot, André Severo Pereira Gomes, Daniel Peláez, Céline Toubin, et al.. Vision lilloise de la modélisation moléculaire de systèmes complexes environnés. 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