Publications and Conferences

Article dans des revues

    Année 2020

    • J. A. Noble, E. Michoulier, C. Aupetit, J. Mascetti. Influence of ice structure on the soft UV photochemistry of PAHs embedded in solid water. Astronomy and Astrophysics - A&A, EDP Sciences, 2020, 644, pp.A22. ⟨10.1051/0004-6361/202038568⟩. ⟨hal-03022873⟩
    • Emanuele Lange, Ana Isabel Lozano, Nykola Jones, Søren Vrønning Vrønning Hoffmann, Sarvesh Kumar, et al.. Absolute photoabsorption cross-sections of methanol for terrestrial and astrophysical relevance. Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (41), pp.8496-8508. ⟨10.1021/acs.jpca.0c06615⟩. ⟨hal-02945848⟩
    • Hanna Oher, Thomas Vercouter, Florent Réal, Chengming Shang, Pascal Reiller, et al.. Influence of Alkaline Earth Metal Ions on Structures and Luminescent Properties of NamMnUO2(CO3)3 (4-m-2n)- (M = Mg, Ca; m , n = 0–2): Time-Resolved Fluorescence Spectroscopy and Ab Initio Studies. Inorganic Chemistry, American Chemical Society, 2020, 59, pp.15036-15049. ⟨10.1021/acs.inorgchem.0c01986⟩. ⟨hal-02955418⟩
    • Alyssa Adcock, R Lee Ayscue, Leticia Breuer, Chloe Verwiel, Alexander Marwitz, et al.. Synthesis and Photoluminescence of Three Bismuth(III)-Organic Compounds Bearing Heterocyclic N-Donor Ligands. Dalton Transactions, Royal Society of Chemistry, 2020, 49, pp.11756--11771. ⟨10.1039/d0dt02360d⟩. ⟨hal-02914179⟩
    • Matteo de Santis, Leonardo Belpassi, Christoph R. Jacob, André Severo Pereira Gomes, Francesco Tarantelli, et al.. Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions. Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.0c00603⟩. ⟨hal-02864878⟩
    • E. Lange, N.C. Jones, S.V. Hoffmann, A.I. Lozano, S. Kumar, et al.. The electronic excited states of dichloromethane in the 5.8-10.8 eV energy range investigated by experimental and theoretical methods. Journal of Quantitative Spectroscopy and Radiative Transfer, Elsevier, 2020, 253, pp.107172. ⟨10.1016/j.jqsrt.2020.107172⟩. ⟨hal-02892092⟩
    • Trond Saue, Radovan Bast, André Severo Pereira Gomes, Hans Jørgen Aagaard Jensen, Lucas Visscher, et al.. The DIRAC code for relativistic molecular calculations. Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩. ⟨hal-02481706⟩
    • Manuel Goubet, Marie-Aline Martin-Drumel, Florent Réal, Valérie Vallet, Olivier Pirali. Conformational Landscape of Oxygen-Containing Naphthalene Derivatives. Journal of Physical Chemistry A, American Chemical Society, 2020, 124, pp.4484-4495. ⟨10.1021/acs.jpca.0c01188⟩. ⟨hal-02613756⟩
    • Małgorzata Śmiałek, Denis Duflot, Nykola Jones, Søren Vrønning Hoffmann, Lucia Zuin, et al.. On the electronic structure of methyl butyrate and methyl valerate. The European Physical Journal D : Atomic, molecular, optical and plasma physics, EDP Sciences, 2020, 74 (7), ⟨10.1140/epjd/e2020-10125-5⟩. ⟨hal-02899362⟩
    • Valérie Vallet, Yu Gong, Mohammad Saab, Florent Réal, John Gibson. Carbon-Sulfur Bond Strength in Methanesulfinate and Benzenesulfinate Ligands Directs Decomposition of Np(V) and Pu(V) Coordination Complexes. Dalton Transactions, Royal Society of Chemistry, 2020, 49, pp.3293-3303. ⟨10.1039/d0dt00125b⟩. ⟨hal-02486581⟩
    • Eric Michoulier, Céline Toubin, Aude Simon, Joëlle Mascetti, Christian Aupetit, et al.. Perturbation of the Surface of Amorphous Solid Water by the Adsorption of Polycyclic Aromatic Hydrocarbons. Journal of Physical Chemistry C, American Chemical Society, 2020, 124 (5), pp.2994-3001. ⟨10.1021/acs.jpcc.9b09499⟩. ⟨hal-02447448⟩
    • Eléonor Acher, Michel Masella, Valérie Vallet, Florent Réal. Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation automated engine. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22, pp.2343-2350. ⟨10.1039/C9CP04912F⟩. ⟨hal-02189107⟩
    • Loïc Halbert, Małgorzata Olejniczak, Valérie Vallet, André Severo Pereira Gomes. Investigating solvent effects on the magnetic properties of molybdate ions (MoO42-) with relativistic embedding. International Journal of Quantum Chemistry, Wiley, 2020, pp.e26207. ⟨10.1002/qua.26207⟩. ⟨hal-02413336⟩
    • Hanna Oher, Thomas Vercouter, Florent Réal, Valérie Vallet. Investigation of the luminescence of [UO2X4]2- (X=Cl, Br) complexes in organic phase using time-resolved laser-induced fluorescence spectroscopy and quantum chemical simulations. Inorganic Chemistry, American Chemical Society, 2020, 59 (9), pp.5896-5906. ⟨10.1021/acs.inorgchem.9b03614⟩. ⟨hal-02407977⟩

    Année 2019

    • Małgorzata Olejniczak, André Severo Pereira Gomes, Julien Tierny. A Topological Data Analysis Perspective on Non-Covalent Interactions in Relativistic Calculations. International Journal of Quantum Chemistry, Wiley, 2019, e26133, ⟨10.1002/qua.26133⟩. ⟨hal-02263579⟩
    • Céline Houriez, Florent Réal, Valérie Vallet, Michael Mautner, Michel Masella. Ion hydration free energies and water surface potential in water nano drops: The cluster pair approximation and the proton hydration Gibbs free energy in solution. Journal of Chemical Physics, American Institute of Physics, 2019, 151 (17), pp.174504. ⟨10.1063/1.5109777⟩. ⟨hal-02355191⟩
    • Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot, Valérie Vallet. Accurate Predictions of Volatile Plutonium Thermodynamic Properties. Inorganic Chemistry, American Chemical Society, 2019, 58, pp.14507-14521. ⟨10.1021/acs.inorgchem.9b02096⟩. ⟨hal-02151801⟩
    • Alejandro Rivero Santamaría, Pascal Larregaray, Laurent Bonnet, Fabrice Dayou, Maurice Monnerville. The Intricate Dynamics of the Si( 3 P) + OH(X 2 Π) Reaction. Journal of Physical Chemistry A, American Chemical Society, 2019, 123 (36), pp.7683-7692. ⟨10.1021/acs.jpca.9b04699⟩. ⟨hal-02321818⟩
    • 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, Frontiers, 2019, 7, pp.576. ⟨10.3389/fchem.2019.00576⟩. ⟨hal-02197291⟩
    • Jacques Desmarais, Jean-Pierre Flament, Alessandro Erba. Fundamental Role of Fock Exchange in Relativistic Density Functional Theory. Journal of Physical Chemistry Letters, American Chemical Society, 2019, 10, pp.3580-3585. ⟨10.1021/acs.jpclett.9b01401⟩. ⟨hal-02163004⟩
    • Florent Réal, Valérie Vallet, Michel Masella. Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and cabroxylates in aqueous environment. Journal of Computational Chemistry, Wiley, 2019, 49, pp.1209-1218. ⟨10.1002/jcc.25779⟩. ⟨hal-01987259⟩
    • Sofia Johansson, Josip Lovrić, Xiangrui Kong, Erik Thomson, Panos Papagiannakopoulos, et al.. Understanding water interactions with organic surfaces: environmental molecular beam and molecular dynamics studies of the water–butanol system. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (3), pp.1141-1151. ⟨10.1039/C8CP04151B⟩. ⟨hal-02002428⟩
    • Johannes Tölle, André Severo Pereira Gomes, Pablo Ramos, Michele Pavanello. Charged‐cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water. International Journal of Quantum Chemistry, Wiley, 2019, 119 (1), pp.e25801. ⟨10.1002/qua.25801⟩. ⟨hal-01892182⟩

    Année 2018

    • Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory. Physical Review Letters, American Physical Society, 2018, 121, pp.266001. ⟨10.1103/PhysRevLett.121.266001⟩. ⟨hal-01913278⟩
    • Avijit Shee, Trond Saue, Lucas Visscher, André Severo Pereira Gomes. Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states. Journal of Chemical Physics, American Institute of Physics, 2018, 149, pp.174113. ⟨10.1063/1.5053846⟩. ⟨hal-01863470⟩
    • Suzie Douix, Héloïse Dossmann, Edith Nicol, Denis Duflot, Alexandre Giuliani. Spectroscopy and Photodissociation of the Perfluorooctanoate Anion. Chemistry - A European Journal, Wiley-VCH Verlag, 2018, 24 (58), pp.15572-15576. ⟨10.1002/chem.201801997⟩. ⟨hal-01851786⟩
    • Patric Lindqvist-Reis, Florent Réal, Rafał Janicki, Valérie Vallet. Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce3+ Ions by Experiment and Theory. Inorganic Chemistry, American Chemical Society, 2018, 57, pp.10111-10121. ⟨10.1021/acs.inorgchem.8b01224⟩. ⟨hal-01856652⟩
    • Frank Otto, Ying-Chih Chiang, Daniel Peláez. Accuracy of Potfit-based potential representations and its impact on the performance of (ML-)MCTDH. Chemical Physics, Elsevier, 2018, 509, pp.116-130. ⟨10.1016/j.chemphys.2017.11.013⟩. ⟨hal-01852004⟩
    • Pascale Goupy, Michel Carail, Alexandre Giuliani, Denis Duflot, Olivier Dangles, et al.. Carotenoids: Experimental Ionization Energies and Capacity at Inhibiting Lipid Peroxidation in a Chemical Model of Dietary Oxidative Stress. Journal of Physical Chemistry B, American Chemical Society, 2018, 122 (22), pp.5860-5869. ⟨10.1021/acs.jpcb.8b03447⟩. ⟨hal-01809582⟩
    • Xiangrui Kong, Céline Toubin, Alena Habartová, Eva Pluharova, Martina Roeselová, et al.. Rapid Water Transport through Organic Layers on Ice. Journal of Physical Chemistry A, American Chemical Society, 2018, 122, pp.4861-4868. ⟨10.1021/acs.jpca.8b01951⟩. ⟨hal-01802441⟩
    • Eric Michoulier, Nadia Ben Amor, Mathias Rapacioli, Jennifer Anna Noble, Joëlle Mascetti, et al.. Theoretical determination of adsorption and ionisation energies of polycyclic aromatic hydrocarbons on water ice. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20, pp.11941-11953. ⟨10.1039/C8CP01175C⟩. ⟨hal-01764650⟩
    • Eric Michoulier, Jennifer Noble, Aude Simon, Joëlle Mascetti, Céline Toubin. Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20, pp.8753-8764. ⟨10.1039/C8CP00593A⟩. ⟨hal-01742363⟩
    • Richard Wilson, Stéphanie de Sio, Valérie Vallet. Protactinium and the intersection of actinide and transition metal chemistry. Nature Communications, Nature Publishing Group, 2018, 9 (1), pp.622. ⟨10.1038/s41467-018-02972-z⟩. ⟨hal-01706968⟩
    • Johan Triana, Daniel Peláez, José Luis Sanz-Vicario. Entangled Photonic-Nuclear Molecular Dynamics of LiF in Quantum Optical Cavities. Journal of Physical Chemistry A, American Chemical Society, 2018, 122 (8), pp.2266-2278. ⟨10.1021/acs.jpca.7b11833⟩. ⟨hal-01742361⟩

    Année 2017

    • Valérie Vallet, Ingmar Grenthe. Structure and Bonding in Uranyl(VI) Peroxide and Crown Ether Complexes; Comparison of Quantum Chemical and Experimental Data. Inorganic Chemistry, American Chemical Society, 2017, 56, pp.15231-15240. ⟨10.1021/acs.inorgchem.7b02584⟩. ⟨hal-01654870⟩
    • Rémi Marsac, Florent Réal, Nidhul Lal Banik, Mathieu Pédrot, Olivier Pourret, et al.. Aqueous chemistry of Ce(IV): estimations using actinide analogues. Dalton Transactions, Royal Society of Chemistry, 2017, 46 (39), pp.13553-13561. ⟨10.1039/C7DT02251D⟩. ⟨insu-01588240⟩
    • Vaibhav Jaiswal, Luiz Leal, Wim Haeck, Emmanuel Farhi, Yoann Calzavara, et al.. Measurement of double differential cross-section of light water at high temperature and pressure to generate S(α,β). EPJ Web of Conferences, EDP Sciences, 2017, 146, pp.13006. ⟨10.1051/epjconf/201714613006⟩. ⟨hal-01618681⟩
    • Celine Houriez, Valérie Vallet, Florent Réal, Michael Meot-Ner (mautner), Michel Masella. Organic ion association in aqueous phase and ab initio -based force fields: The case of carboxylate/ammonium salts. Journal of Chemical Physics, American Institute of Physics, 2017, 147, pp.161720. ⟨10.1063/1.4997996⟩. ⟨hal-01579459⟩
    • Suntharalingam Skanthakumar, Geng Bang Jin, Jian Lin, Valérie Vallet, Lynne Soderholm. Linking Solution Structures and Energetics: Thorium Nitrate Complexes. Journal of Physical Chemistry B, American Chemical Society, 2017, 121 (36), pp.8577 - 8584. ⟨10.1021/acs.jpcb.7b06567⟩. ⟨hal-01591662⟩
    • Mohamad Saab, Florent Réal, Martin Šulka, Laurent Cantrel, François Virot, et al.. Facing the challenge of predicting the standard formation enthalpies of n -butyl-phosphate species with ab initio methods. Journal of Chemical Physics, American Institute of Physics, 2017, 146 (24), pp.244312. ⟨10.1063/1.4986953⟩. ⟨hal-01494184⟩
    • Denis Duflot, M. Hoshino, P. Limão-Vieira, S. Ohtomi, H. Tanaka. Experimental scaling of plane-Born cross sections and ab initio assignments for electron-impact excitation and dissociation of XF 4 (X = C, Si, and Ge) molecules. Journal of Chemical Physics, American Institute of Physics, 2017, 146 (14), ⟨10.1063/1.4979299⟩. ⟨hal-01634259⟩
    • Malgorzata Olejniczak, Radovan Bast, Andre Severo Pereira Gomes. On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19, pp.8400-8415. ⟨10.1039/C6CP08561J⟩. ⟨hal-01442808⟩
    • Alejandro Rivero Santamaría, Fabrice Dayou, Jesus Rubayo-Soneira, Maurice Monnerville. Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H Reaction: Cross Sections and Rate Constants. Journal of Physical Chemistry A, American Chemical Society, 2017, 121, pp.1675-1685. ⟨10.1021/acs.jpca.7b00174⟩. ⟨hal-01467952⟩
    • Katharina Boguslawski, Florent Réal, Paweł Tecmer, Corinne Dupperouzel, André Severo Pereira Gomes, et al.. On the Multi-Reference Nature of Plutonium Oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19, pp.4317-4329. ⟨10.1039/C6CP05429C⟩. ⟨hal-01435717⟩
    • S. Sobanska, G. Billon, P. Coddeville, J.P. Cornard, P. Desgroux, et al.. Chimie et environnement. L'Actualité Chimique, Société chimique de France, 2017, 420, pp.23 - 28. ⟨hal-01586682⟩

    Année 2016

    • Richard Wilson, Stéphanie de Sio, Valérie Vallet. Structural and Electronic Properties of Nb(V), Ta(V), and Pa(V) Fluoride Complexes:The Influence of Relativistic Effects on the Group V Elements. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2016, 35, pp.5467-5476. ⟨10.1002/ejic.201600981⟩. ⟨hal-01374396⟩
    • Josip Lovrić, Denis Duflot, Maurice Monnerville, Céline Toubin, Stéphane Briquez. Water-Induced Organization of Palmitic Acid at the Surface of a Model Sea Salt Particle: A Molecular Dynamics Study. Journal of Physical Chemistry A, American Chemical Society, 2016, 120, pp.10141-10149. ⟨10.1021/acs.jpca.6b07792⟩. ⟨hal-01459136⟩
    • S. Ohtomi, M. Hoshino, A. Suga, H. Kato, D. Duflot, et al.. Studies on GeF 4 Valence and Rydberg States by Electron Impact Spectroscopy and Ab Initio Calculations. Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (46), pp.9170 - 9177. ⟨10.1021/acs.jpca.6b09138⟩. ⟨hal-01851953⟩
    • Dumitru-Claudiu Sergentu, Florent Réal, Gilles Montavon, Nicolas Galland, Rémi Maurice. Unraveling the hydration-induced ground-state change of AtO+ by relativistic and multiconfigurational wave-function-based methods . Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18, pp.32703-32712. ⟨10.1039/C6CP05028J⟩. ⟨in2p3-01447927⟩
    • Praphasiri Dolbundalchok, Daniel Peláez, Emad F. Aziz, Annika Bande. Geometrical control of the interatomic coulombic decay process in quantum dots for infrared photodetectors. Journal of Computational Chemistry, Wiley, 2016, 37 (25), pp.2249 - 2259. ⟨10.1002/jcc.24410⟩. ⟨hal-01403767⟩
    • Daniel Peláez, Hans-Dieter Meyer. On the Infrared Absorption Spectrum of the Hydrated Hydroxide (H3O2-) Cluster Anion. Chemical Physics, Elsevier, 2016, ⟨10.1016/j.chemphys.2016.08.025⟩. ⟨hal-01394203⟩
    • Paulo Limão-Vieira, Denis Duflot, F. Ferreira da Silva, Emanuele Lange, Nykola Jones, et al.. Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods . Journal of Chemical Physics, American Institute of Physics, 2016, 145, pp.034302. ⟨10.1063/1.4955334⟩. ⟨hal-01398133⟩
    • Florent Réal, Andre Severo Pereira Gomes, Yansel Omar Guerrero Martínez, Nicolas Galland, Valérie Vallet, et al.. Structural, dynamical, and transport properties of the hydrated halides: How do At- bulk properties compare with those of the other halides, from F- to I-?. Journal of Chemical Physics, American Institute of Physics, 2016, 144, pp.124513. ⟨10.1063/1.4944613⟩. ⟨hal-01294362⟩
    • Stéphane Bailleux, Denis Duflot, S. Aiba, Hiroyuki Ozeki, S. Nakahama. Nitrosyl iodide, INO: a combined ab initio and high-resolution spectroscopic study. Chemical Physics Letters, Elsevier, 2016, 650, pp.73-75. ⟨10.1016/j.cplett.2016.02.069⟩. ⟨hal-01283780⟩
    • Faoulat Miradji, François Virot, Sidi Souvi, Laurent Cantrel, Florent Louis, et al.. Thermochemistry of Ruthenium Oxyhydroxide Species and Their Impact on Volatile Speciations in Severe Nuclear Accident Conditions. Journal of Physical Chemistry A, American Chemical Society, 2016, 120, pp.606-614. ⟨10.1021/acs.jpca.5b11142⟩. ⟨hal-01259841⟩
    • Nidhu L Banik, Valérie Vallet, Florent Réal, Réda Belmecheri, Bernd Schimmelpfennig, et al.. First structural characterization of Pa(IV) in aqueous solution and quantum chemical investigations of the tetravalent actinides up to Bk(IV): the evidence of a curium break. Dalton Transactions, Royal Society of Chemistry, 2016, 45, pp.453. ⟨10.1039/c5dt03560k⟩. ⟨hal-01213903⟩

    Année 2015

    • Alena Habartová, Laureline Hormain, Eva Pluhařová, Stéphane Briquez, Maurice Monnerville, et al.. Molecular Simulations of Halomethanes at the Air/Ice Interface. Journal of Physical Chemistry A, American Chemical Society, 2015, 119, pp.10052-10059. ⟨10.1021/acs.jpca.5b06071⟩. ⟨hal-01230970⟩
    • Pier Luigi Zanonato, Zoltan Szabó, Valérie Vallet, Ingmar Grenthe, Plinio Di Bernardo. Alkali–metal ion coordination in uranyl(VI) poly-peroxo complexes in solution, inorganic analogues to crown-ethers. Part 2. Complex formation in the tetramethyl ammonium-, Li+-, Na+- and K+-uranyl(VI)–peroxide–carbonate systems. Dalton Transactions, Royal Society of Chemistry, 2015, 44, pp.16565-16572. ⟨10.1039/C5DT01710F⟩. ⟨hal-01211146⟩
    • C. Serralheiro, Denis Duflot, F. Ferreira da Silva, Søren V. Hoffmann, Nykola Jones, et al.. Toluene Valence and Rydberg Excitations as Studied by ab initio Calculations and Vacuum Ultraviolet (VUV) Synchrotron Radiation . Journal of Physical Chemistry A, American Chemical Society, 2015, 119, pp.9059. ⟨10.1021/acs.jpca.5b05080⟩. ⟨hal-01230979⟩
    • F. Ferreira da Silva, Denis Duflot, Søren V. Hoffmann, Nykola Jones, F. N. Rodrigues, et al.. Electronic State Spectroscopy of Halothane As Studied by ab Initio Calculations, Vacuum Ultraviolet Synchrotron Radiation, and Electron Scattering Methods. Journal of Physical Chemistry A, American Chemical Society, 2015, 119, pp.8503. ⟨10.1021/acs.jpca.5b05308⟩. ⟨hal-01230988⟩
    • Faoulat Miradji, Sidi Souvi, Laurent Cantrel, Florent Louis, Valérie Vallet. Thermodynamic Properties of Gaseous Ruthenium Species. Journal of Physical Chemistry A, American Chemical Society, 2015, 119, pp.4961--4971. ⟨10.1021/acs.jpca.5b01645⟩. ⟨hal-01154795⟩
    • Laureline Hormain, Maurice Monnerville, Céline Toubin, Denis Duflot, Brigitte Pouilly, et al.. Ground state analytical ab initio intermolecular potential for the Cl2-water system. Journal of Chemical Physics, American Institute of Physics, 2015, 142, pp.144310. ⟨10.1063/1.4917028⟩. ⟨hal-01225785⟩
    • S. Ohtomi, M Matsui, Y. Mochizuki, A Suga, M Hoshino, et al.. Electronic excitation to low-lying states of GeF4 molecule by electron impact: A comparative study with CF4 and SiF4 molecules. Journal of Physics: Conference Series, IOP Publishing, 2015, 635, pp.072041. ⟨10.1088/1742-6596/635/7/072041⟩. ⟨hal-01230973⟩
    • Pier Luigi Zanonato, Plinio Di Bernardo, Valérie Vallet, Zoltan Szabó, Ingmar Grenthe. Alkali-metal ion coordination in uranyl(VI) poly- peroxide complexes in solution. Part 1: the Li+, Na+ and K+ – peroxide–hydroxide systems. Dalton Transactions, Royal Society of Chemistry, 2015, 44, pp.1549. ⟨10.1039/C4DT02104E⟩. ⟨hal-01077524⟩
    • Brigitte Pouilly, Maurice Monnerville, David Zanuttini, Benoit Gervais. Quantum and classical non-adiabatic dynamics of Li2+Ne photodissociation. Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2015, 48, pp.025202. ⟨10.1088/0953-4075/48/2/025202⟩. ⟨hal-01225789⟩
    • Valérie Vallet, Michel Masella. Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium–water hydrogen bonds strong?. Chemical Physics Letters, Elsevier, 2015, 618, pp.168-173. ⟨10.1016/j.cplett.2014.11.005⟩. ⟨hal-01185327⟩
    • Manuel Goubet, Pascale Soulard, Olivier Pirali, Pierre Asselin, Florent Réal, et al.. Standard free energy of the equilibrium between the trans-monomer and the cyclic-dimer of acetic acid in the gas phase from infrared spectroscopy. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (11), pp.7477-7488. ⟨10.1039/c4cp05684a⟩. ⟨hal-01135284⟩

    Année 2014

    • Gong Yo, Valérie Vallet, Maria del Carmen Michelini, Daniel Rios, John K. Gibson. Activation of Gas-Phase Uranyl: From an Oxo to a Nitrido Complex. Journal of Physical Chemistry A, American Chemical Society, 2014, 118, pp.325. ⟨10.1021/jp4113798⟩. ⟨hal-01077520⟩
    • Stéphane Bailleux, Denis Duflot, Keisuke Taniguchi, S. Sakai, Hiroyuki Ozeki, et al.. Fourier Transform Microwave and Millimeter-Wave Spectroscopy of Bromoiodomethane, CH2BrI. Journal of Physical Chemistry A, American Chemical Society, 2014, 118, pp.11744. ⟨10.1021/jp510119e⟩. ⟨hal-01231004⟩
    • Martin Šulka, Valérie Vallet, Laurent Cantrel. Theoretical Study of Plutonium(IV) Complexes Formed within the PUREX Process: A Proposal of a Plutonium Surrogate in Fire Conditions. Journal of Physical Chemistry A, American Chemical Society, 2014, 118, pp.10073-10080. ⟨10.1021/jp507684f⟩. ⟨hal-01077523⟩
    • Alejandro Rivero-Santamaría, Fabrice Dayou, Jesus Rubayo-Soneira, Maurice Monnerville. Quasi-classical trajectory calculations of cross sections and rate constants for the Si + OH → SiO + H reaction. Chemical Physics Letters, Elsevier, 2014, 610-611, pp.335. ⟨10.1016/j.cplett.2014.07.011⟩. ⟨hal-01230998⟩
    • H. V. Duque, L. Chiari, D. B. Jones, P. A. Thorn, Z. Pettifer, et al.. Cross sections for electron scattering from α-tetrahydrofurfuryl alcohol. Chemical Physics Letters, Elsevier, 2014, 608, pp.161. ⟨10.1016/j.cplett.2014.05.087⟩. ⟨hal-01231018⟩
    • Andre Severo Pereira Gomes, Florent Réal, Renzo Cimiraglia, Valérie Vallet, Celestino Angeli, et al.. Electronic structure investigation of the evanescent AtO+ ion. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16, pp.9238. ⟨10.1039/C3CP55294B⟩. ⟨hal-01077517⟩

    Année 2013

    • Fabrice Dayou, Denis Duflot, Alejandro Rivero-Santamaría, Maurice Monnerville. A global ab initio potential energy surface for the X 2Aʹ ground state of the Si + OH → SiO + H reaction. Journal of Chemical Physics, American Institute of Physics, 2013, 139 (20), pp.204305. ⟨10.1063/1.4832324⟩. ⟨hal-01231236⟩
    • Phillip S Peters, Denis Duflot, Laurent Wiesenfeld, Céline Toubin. The H + CO ⇌ HCO reaction studied by ab initio benchmark calculations.. Journal of Chemical Physics, American Institute of Physics, 2013, 139 (16), pp.164310. ⟨10.1063/1.4826171⟩. ⟨hal-00880708⟩
    • Florent Réal, Valérie Vallet, Jean-Pierre Flament, Michel Masella. Revisiting a many-body model for water based on a single polarizable site: From gas phase clusters to liquid and air/liquid water systems. Journal of Chemical Physics, American Institute of Physics, 2013, 139, pp.114502. ⟨10.1063/1.4821166⟩. ⟨hal-00880354⟩
    • Andre Severo Pereira Gomes, Christoph R Jacob, Florent Réal, Lucas Visscher, Valérie Vallet. Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (36), pp.15153-62. ⟨10.1039/c3cp52090k⟩. ⟨hal-00873298⟩
    • Tahra Ayed, Florent Réal, Gilles Montavon, Nicolas Galland. Rationalization of the Solvation Effects on the AtO+ Ground-State Change. Journal of Physical Chemistry B, American Chemical Society, 2013, 117, pp.10589. ⟨10.1021/jp406803e⟩. ⟨hal-01231233⟩
    • Valérie Vallet, Ingmar Grenthe. Can Quantum Chemical Methods be Used to Predict Gibbs Energies for Reactions in Solution? A Case Study Using Binary and Ternary Lanthanide(III) and Actinide(III) - Tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione] (TTA) - Tributyl/Trimethyl phosphate (TBP/TMP) Complexes.. Solvent Extraction and Ion Exchange, Taylor & Francis, 2013, 31, pp.358-369. ⟨10.1080/07366299.2013.800403⟩. ⟨hal-00880356⟩
    • Claire Brunet, Rodolphe Antoine, Philippe Dugourd, Denis Duflot, Francis Canon, et al.. Valence shell direct double photodetachment in polyanions. New Journal of Physics, Institute of Physics: Open Access Journals, 2013, 15 (6), pp.3024. ⟨10.1088/1367-2630/15/6/063024⟩. ⟨hal-00880436⟩
    • Paulo Limão-Vieira, D. Duflot, K. Anzai, H. Kato, M. Hoshino, et al.. Studies of low-lying triplet states in 1,3-C4F6, c-C4F6 and 2-C4F6 by electron energy-loss spectroscopy and ab initio calculations. Chemical Physics Letters, Elsevier, 2013, 574, pp.32-36. ⟨10.1016/J.CPLETT.2013.04.059⟩. ⟨hal-00880505⟩
    • Florent Réal, Michael Trumm, Bernd Schimmelpfennig, Michel Masella, Valérie Vallet. Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions. Journal of Computational Chemistry, Wiley, 2013, 34, pp.707-719. ⟨10.1002/jcc.23184⟩. ⟨hal-00786654⟩
    • V. Taquet, Phillip Peters, C. Kahane, C. Ceccarelli, A. López-Sepulcre, et al.. Water ice deuteration: a tracer of the chemical history of protostars. Astronomy and Astrophysics - A&A, EDP Sciences, 2013, 550, pp.127. ⟨10.1051/0004-6361/201220084⟩. ⟨hal-00880465⟩

    Année 2012

    • Sebastian Höfener, Andre Severo Pereira Gomes, Lucas Visscher. Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.. Journal of Chemical Physics, American Institute of Physics, 2012, 136 (4), pp.044104. ⟨10.1063/1.3675845⟩. ⟨hal-00787138⟩
    • Michael Trumm, Yansel Omar Guerrero Martínez, Florent Réal, Michel Masella, Valérie Vallet, et al.. Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F-, Cl-, and Br-.. Journal of Chemical Physics, American Institute of Physics, 2012, 136, pp.044509. ⟨10.1063/1.3678294⟩. ⟨hal-00786658⟩

    Année 2009

    • Emmanuel Fromager, Florent Réal, Pernilla Wåhlin, Ulf Wahlgren, Hans Jørgen Aa Jensen. On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating $f^0$ actinide species.. Journal of Chemical Physics, American Institute of Physics, 2009, 131, pp.054107. ⟨10.1063/1.3187032⟩. ⟨hal-01373289⟩
    • Manuel Goubet, Roman A. Motiyenko, Florent Réal, Laurent Margulès, Thérèse R Huet, et al.. Influence of the geometry of a hydrogen bond on conformational stability: a theoretical and experimental study of ethyl carbamate. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11, pp.1719. ⟨10.1039/B817361C⟩. ⟨hal-00877921⟩

    Communication dans un congrès

      Année 2020

      • Richard Opoku, Céline Toubin, André Severo Pereira Gomes. Theoretical core spectroscopy of molecules interacting with ice surfaces. SolvATE2020: Scientific Meeting of the GdR SolvATE, Nov 2020, Online, France. ⟨hal-03019183⟩
      • Ozge Ozgurel, Florent Réal, Denis Duflot, Michel Masella, Céline Toubin. MD Investigation of the organic/inorganic ions selectivity at the air-liquid interface. SolvATE2020: Scientific Meeting of the GdR SolvATE, Nov 2020, Online, France. ⟨hal-03019154⟩
      • Valérie Vallet, Denis Duflot, Florent Réal, André Severo Pereira Gomes, Céline Toubin, et al.. 2020 et les premiers pas du « Cluster de recherche » OVERSEE (mOdélisation innoVante dEs aéRoSols dE radionucléidEs ». Journée scientifique IRePSE, Nov 2020, Lille, France. ⟨hal-03003208⟩
      • Hanna Oher, Thomas Vercouter, Florent Réal, Valérie Vallet. A combined ab initio and time-resolved laser-induced fluorescence study of uranium-ligand interactions. JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Nov 2020, Visioconférence, France. ⟨hal-02984085⟩
      • André Severo Pereira Gomes. Determining core electron binding energies with four-component based EOM-CCSD approaches. Torun's Astrochemistry, theoretical Spectroscopy and Quantum chemistry group Minisymposium, Oct 2020, Torún, Poland. ⟨hal-02983707⟩
      • Ramón Lorenzo Panadés-Barrueta. On the automatic computation of global (intermolecular) potential energy surfaces for quantum dynamical simulations. International Symposium on the Physics of Ionized Gases, Aug 2020, Šabac, Serbia. ⟨hal-03032194⟩
      • Florent Réal, Valérie Vallet, André Severo Pereira Gomes, Sophie Kervazo, Mohamad Saab, et al.. Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species. Plutonium Futures 2020, Jun 2020, Montpellier, France. ⟨hal-02471893⟩
      • Céline Toubin, Antoine Roose, Césaire Fotsing-Kwetche, Denis Duflot, Richard Opoku, et al.. Molecular level modeling of aerosol particles: inputs and limitations. European Virtual Workshop on Molecular Simulations of Atmospheric Systems, Virtual workshop, Jun 2020, Lausanne, Switzerland. ⟨hal-02964828⟩
      • Céline Toubin, Hanaa Houjeij, Maxime Infuso, Anne-Cécile Grégoire, Gwenaëlle Le Bourdon, et al.. Experimental and theoretical study on the capture/desorption of gaseous methyl iodide on sea salt aerosols. EGU General Assembly 2020, May 2020, Vienna, Austria. ⟨hal-02559632⟩
      • Antoine Roose, Denis Duflot, Céline Toubin, Sébastien Dusanter, Véronique Riffault. Experimental and theoretical study of the uptake of peroxy radicals by organic aerosol surfaces. PSI, Villigen, Feb 2020, Villigen, Switzerland. ⟨hal-02964832⟩
      • Ramón Lorenzo Panadés-Barrueta. On the automatic computation of global (intermolecular) potential energy surfaces for quantum dynamical simulations. Journée Chimie Théorique et Simulation Moléculaire IdF/Nord 6 Feb 2020 Paris (France), Feb 2020, Paris, France. ⟨hal-03032145⟩
      • Valérie Vallet, Florent Réal, André Severo Pereira Gomes, Sophie Kervazo, Mohamad Saab, et al.. Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species. International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States. ⟨hal-02459463⟩
      • Hanna Oher, Valérie Vallet, Thomas Vercouter, Florent Réal. Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio methods. International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States. ⟨hal-02460075⟩
      • André Severo Pereira Gomes, Valérie Vallet, Florent Réal, Loïc Halbert. Relativistic equation of motion coupled cluster theory. Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France. ⟨hal-02434413⟩

      Année 2019

      • Céline Toubin. Molecular scale insights into aerosol formation and reactivity. International Aerosol Modeling Algorithms Conference 2019, University of California, Davis, Dec 2019, Davis, United States. ⟨hal-02377875⟩
      • Valérie Vallet, Florent Réal, André Severo Pereira Gomes. Caractérisation des Radioéléments par Modélisation Moléculaire. COLLOQUE MÉTALLO-MIX -- Les éléments métalliques : un trait d’union entre les sciences, CNRS MITI, Oct 2019, Paris, France. ⟨hal-02305367⟩
      • Eric Michoulier, Joelle Mascetti, Jennifer Noble, Céline Toubin, Aude Simon. Theoretical description of interstellar ices from a multimethod approach. Atelier-glaces : Les glaces astrophysiques: observations, modèles, expériences de laboratoires, Oct 2019, Paris, France. ⟨hal-02305382⟩
      • 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. ⟨hal-02166496⟩
      • 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. ⟨hal-02273766⟩
      • 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. ⟨hal-02157296⟩
      • 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. ⟨hal-02142438⟩
      • 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. ⟨hal-02020843⟩
      • Antoine Roose, Denis Duflot, Céline Toubin, Sébastien Dusanter, 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. ⟨hal-02964837⟩
      • 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. ⟨hal-02157097⟩
      • Florent Réal, Denis Duflot, André Severo Pereira Gomes, Daniel Peláez, Céline Toubin, et al.. Vision lilloise de la modélisation moléculaire de systèmes complexes environnés. Rencontres Prospectives 2019 : "Modélisations multi-échelle", Jun 2019, Nantes, France. ⟨hal-02486854⟩
      • Hanna Oher, Florent Réal, Valérie Vallet, Thomas Vercouter. Exploring excited state potential energy profile and luminescence properties of uranyl complexes by TRLFS and ab initio methods. 49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy. ⟨hal-02084017⟩
      • François Virot, Mohamad Saab, Florent Réal, Valérie Vallet, Marc Philippe. ALAMBIC, a simulation tool to assess the red-oils hazards in reprocessing facilities. 49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy. ⟨hal-02083968⟩
      • Antoine Roose, Sébastien Dusanter, Céline Toubin, Denis Duflot, Véronique Riffault. Combined theoretical and experimental investigations of peroxy radical uptake on organic aerosols. EGU General Assembly 2019, Apr 2019, Vienna, Austria. ⟨hal-02161228⟩
      • Antoine Roose, Céline Toubin, Sébastien Dusanter, Denis Duflot, Véronique Riffault. Experimental and theoretical investigation of organic aerosols. 5eme journée scientifique du labex CaPPA: Atelier "Du gaz à la particules, comment se forment les suies ? les SOA? les SIA ?, Mar 2019, Villeneuve d'Ascq, France. ⟨hal-02964855⟩
      • Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations. 257th American Chemical Society National Meeting, American Chemical Society, Jan 2019, Orlando, United States. ⟨hal-01980637⟩

      Année 2018

      • Daniel Peláez. Automatic computation of global (intermolecular) potential energy surfaces for (non-)covalently bound systems. GDR SUIE, Atelier Thématique "Séparation Phases Gazeuse / Particulaire de l'Aérosol, Dec 2018, Lille, France. ⟨hal-02083981⟩
      • Antoine Roose, Céline Toubin, Sébastien Dusanter, Véronique Riffault, Denis Duflot. Experimental and theoretical investigation of HO2 sticking on dicarboxylic acid aerosols. GDR SUIE, Atelier Thématique "Séparation Phases Gazeuse / Particulaire de l'Aérosol, Dec 2018, Lille, France. ⟨hal-02083980⟩
      • André Severo Pereira Gomes. Calculating NMR shieldings and indirect spin-spin couplings of heavy element species in solution with relativistic molecular ab initio approaches. Réunion RMN Grand Bassin Parisien, Nov 2018, Villeneuve d'Ascq, France. ⟨hal-01922642⟩
      • Céline Toubin. Molecular modeling of heterogeneous processes for the interstellar and atmospheric chemistry. Matériaux 2018, Nov 2018, Strasbourg, France. ⟨hal-01933765⟩
      • E. Acher, D. Guillaumont, M. Masella, V. Vallet, F. Réal. A consistent molecular model to predict the behavior of tetravalent actinides from thorium to berkelium.. ATAS 20184th International workshop on Advanced Techniques in Actinide Spectroscopy, Nov 2018, Nice, France. ⟨cea-02338469⟩
      • Florent Réal, Eléonor Acher, Michel Masella, Valérie Vallet. Realistic ab initio spectroscopy of f elements in aqueous solution. 4th International Workshop on Advanced Techniques in Actinide Spectroscopy, Nov 2018, Nice, France. ⟨hal-01986303⟩
      • Florent Réal, Valérie Vallet, Yassine Bouchafra, Andre Severo Pereira Gomes. Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations. Journées de la solvatation, Oct 2018, Lille, France. ⟨hal-02961196⟩
      • Jaiswal Vaibhav, Luiz Leal, Nicolas Leclaire, Florent Réal, Valérie Vallet. Evaluation of thermal scattering law for light water based on new time-of-flight measurements at the Institute Laue-Langevin (ILL). PHYTRA4 - The Fourth International Conference on Physics and Technology of Reactors and Applications, Sep 2018, Marrakech, Morocco. ⟨hal-02377307⟩
      • Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure. 10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland. ⟨hal-02961202⟩
      • Shanna L. Estes, Suntharalingam Skanthakumar, Mark R. Antonio, Valérie Vallet, Lynne Soderholm. The unusual solution behavior of ceric ammonium nitrate (CAN). 10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland. ⟨hal-01806872⟩
      • Frederico Pont, Axel Molle, Essam Radwan, Anika Haller, Daniel Peláez, et al.. Energy transfer among electronic systems: A roadmap to ICEC and the quest for more dimensions. High Dimensional Quantum Dynamics (HDQD), Aug 2018, Lille, France. ⟨hal-01863810⟩
      • Avijit Shee, Trond Saue, Lucas Visscher, André Severo Pereira Gomes. Electronic states of (ultra) heavy halogen species with four-component based equation of motion coupled cluster methods. MESM2018 Molecular Electronic Structure, Aug 2018, Metz, France. ⟨hal-01811499⟩
      • Eric Michoulier, Céline Toubin, Aude Simon. PAHs adsorbed on interstellar ice: Structures, energetics and IR spectra from a multi-method theoretical study. 256th ACS National Meeting, Aug 2018, Boston, United States. ⟨hal-01857915⟩
      • Césaire Rostand Fotsing Kwetche, Céline Toubin, Denis Duflot. Combining quantum chemistry with classical molecular dynamics for the theoretical study of radical reactivity at the surface of organic aerosols. 256th ACS National Meeting, Aug 2018, Boston, United States. ⟨hal-01857917⟩
      • Césaire Rostand Fotsing Kwetche, Céline Toubin, Denis Duflot. Combining quantum chemistry with classical molecular dynamics for the theoretical study of radical reactivity at the surface of organic aerosols. 25th International Symposium on Gas Kinetics and Related Phenomena, Jul 2018, Lille, France. ⟨hal-01857794⟩
      • Antoine Roose, Céline Toubin, Sébastien Dusanter, Véronique Riffault, Denis Duflot. Uptake of peroxy radicals on organic aerosols: Development of an Aerosol Flow Tube and molecular level characterization. The 677 WE-Heraus-Seminar “Towards a molecular understanding of atmospheric aerosols”, Jul 2018, Bad Honnef, Germany. ⟨hal-02964808⟩
      • Sophie Kervazo, Florent Réal, François Virot, Stefan Knecht, Andre Severo Pereira Gomes, et al.. Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure. Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France. ⟨hal-01802451⟩
      • Antoine Roose, Céline Toubin, Sébastien Dusanter, Véronique Riffault, Denis Duflot. Experimental and theoretical investigation of HO2 sticking on dicarboxylic acid aerosols. Atelier thématique “Séparation phases gazeuse/particulaire de l’aérosol”, Jun 2018, Villeneuve d'Ascq, France. ⟨hal-02964862⟩
      • Rémi Maurice, Florent Réal, Valérie Vallet, Jérôme Roques. « Radiochimie théorique » : Calculs de chimie quantique et analyses de liaisons chimiques d’intérêt en radiochimie. JECRRC 2018 : 1ères Journées d’Etude de la Chimie sous Rayonnement et de la Radiochimie, May 2018, Strasbourg, France. ⟨hal-01805026⟩
      • Loïc Halbert, Małgorzata Olejniczak, Valérie Vallet, Andre Severo Pereira Gomes. Solvent effects on NMR shielding of MoO42- via relativistic Frozen Density Embedding. 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France. ⟨hal-01790488⟩
      • Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet, Andre Severo Pereira Gomes. Predicting solvent effects on the photoelectron spectra of halide ions with WFT-in-DFT embedding. 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France. ⟨hal-01790489⟩
      • Eléonor Acher, Michel Masella, Valérie Vallet, Florent Réal. Probing the properties of the tetravalent actinide series in aqueous phase from atomistic simulations. 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France. ⟨hal-01790490⟩
      • Florent Réal, Eléonor Acher, Michel Masella, Valérie Vallet. Quantum and classical approaches to probe the structural, dynamical and hydration properties of tetravalent actinide elements. 255th ACS National Meeting, Mar 2018, New Orleans, United States. ⟨halshs-01742367⟩
      • Valérie Vallet, Shanna L. Estes, Mark R. Antonio, Suntharalingam Skanthakumar, Lynne Soderholm. Probing the bonding in dimers of tetravalent Cerium and actinide homologues. 255th ACS National Meeting, American Chemical Society, Mar 2018, New Orleans, United States. ⟨hal-01742365⟩
      • Antoine Roose, Denis Duflot, Céline Toubin, Véronique Riffault, Sébastien Dusanter. Theoretical and experimental study of uptake of peroxy radicals on organic aerosol surface. WP2 CLIMIBIO meeting, Jan 2018, Dunkerque, France. ⟨hal-02964897⟩

      Année 2017

      • Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules. REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Nov 2017, Tampa, Florida, United States. ⟨hal-02961175⟩
      • Eric Michoulier, Céline Toubin, Aude Simon. Adsorption of PAHs on interstellar ice viewed from molecular dynamics. Astrochemical conference KIDA2017, Sep 2017, Bordeaux, France. ⟨hal-01599003⟩
      • Daniel Peláez-Ruiz. Multigrid POTFIT revisited: The Singular-Value Decomposition Multigrid POTFIT (SVD-MGPF) algorithm. Quantum Dynamics with the Multi-Configuration Time-Dependent Hartree (MCTDH) method : future and perspectives, Sep 2017, Paris, France. ⟨hal-01619321⟩
      • Daniel Peláez-Ruiz. New developments in the sum-of-products representation of the potential energy surface in quantum dynamical problems. Dynamics of Energy Transfer on the Nanoscale, Sep 2017, Berlin, Germany. ⟨hal-01619319⟩
      • Eléonor Acher, Michel Masella, Valérie Vallet, Florent Réal. A consistent molecular model to predict the behaviors of early tetravalent actinides in aqueous solution: from thorium to plutonium. 16th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2017, Barcelona, Spain. ⟨hal-01486658⟩
      • Avijit Shee, Trond Saue, Lucas Visscher, André Severo Pereira Gomes. Exploration of excited, electron attachment and detachment states of (ultra)heavy halogen species with relativistic 4-component EOM-CC methods. 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. ⟨hal-01580807⟩
      • Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules. REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. ⟨hal-01546526⟩
      • Daniel Peláez-Ruiz, Hans-Dieter Meyer. New developments in the representation of Potential Energy Surfaces: The Singular-Value Decomposition Multigrid POTFIT (SVD-MGPF) algorithm. CECAM workshop: Challenges in reaction dynamics of gas-surface interactions and methodological advances in dissipative and non-adiabatic processes, Jun 2017, Toulouse, France. ⟨hal-01592210⟩
      • Valérie Vallet, Shanna L. Estes, Mark R. Antonio, Suntharalingam Skanthakumar, Lynne Soderholm. Probing the bonding in dimers of tetravalent Cerium and actinide homologues. 28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. ⟨hal-02961118⟩
      • Richard Wilson, Valérie Vallet. Periodicity and the Chemistry of Protactinium. 28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. ⟨hal-01485178⟩
      • Maurice Monnerville. Photo désorption à la surface de glaces froides. Workshop « Processus physico-chimiques d'intérêt astrophysique », Jun 2017, St Florent, France. ⟨hal-01536230⟩
      • Céline Toubin. Molecular modeling of heterogeneous processes for the interstellar chemistry. Workshop « Processus physico-chimiques d'intérêt astrophysique », Jun 2017, St Florent, France. ⟨hal-01536229⟩
      • Eléonor Acher, Florent Réal, Valérie Vallet, Michel Masella. A consistent molecular model to predict the behavior of early tetravalent actinides in aqueous solution: from thorium to plutonium. JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France. ⟨hal-01536233⟩
      • Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot, Valérie Vallet. Combining DMRG with standard relativistic multireference methods to probe the properties of strongly correlated systems: Plutonium oxides. JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France. ⟨hal-01536232⟩
      • Eric Michoulier, Céline Toubin, Aude Simon. Adsorption of PAHs on interstellar ice viewed from molecular dynamic. Réunion plénière – Forum jeunes chercheurs du GdR de Spectroscopie Moléculaire SPECMO, PhLAM laboratory, May 2017, Lille, France. ⟨hal-01525286⟩
      • Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Méthodes multi-références relativistes pour analyser les propriétés des systèmes fortement corrélés: oxydes de plutonium. Réunion plénière – Forum jeunes chercheurs du GdR de Spectroscopie Moléculaire SPECMO, PhLAM laboratory, May 2017, Lille, France. ⟨hal-01525288⟩
      • Césaire Fotsing-Kwetche, Stéphane Briquez, Céline Toubin, Denis Duflot. Theoretical study of the reactivity of chlorine radical with palmitic acid particles. 8ème journée solvatation, May 2017, Lille, France. ⟨hal-01654671⟩
      • Mohamad Saab, Florent Réal, Martin Šulka, François Virot, Laurent Cantrel, et al.. Quantum chemical prediction of standard formation enthalpies of uranyl nitrates and its degradation products. The 47èmes Journées des Actinides, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wrocław, Poland, Mar 2017, Karpacz, Poland. ⟨hal-01486181⟩
      • Eric Michoulier, Céline Toubin, Aude Simon. Adsorption of PAHs on interstellar ice viewed from molecular dynamics. The Astrochemical Week COST Action CM1401, Jan 2017, Faro, Portugal. ⟨hal-01486230⟩

      Année 2016

      • Sophie Kervazo, Florent Réal, François Virot, Andre Severo Pereira Gomes, Małgorzata Olejniczak, et al.. Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxides. Quatrième réunion annuelle du GDR ThéMS, Laboratoire PhLAM, UMR 8523 CNRS, Université de Lille, Dec 2016, Lille, France. ⟨hal-01472513⟩
      • Césaire Fotsing-Kwetche, Stéphane Briquez, Céline Toubin, Denis Duflot. Theoretical investigation of the reactivity of Cl radicals with fatty acids. Quatrième réunion annuelle du GDR ThéMS, Laboratoire PhLAM, UMR 8523 CNRS, Université de Lille, Dec 2016, Lille, France. ⟨hal-01655711⟩
      • Andre Severo Pereira Gomes. Spectroscopy of heavy elements species in the condensed phase: a theoretical perspective. Physicochemical Colloquium, Technische Universität Braunschweig, Nov 2016, Braunschweig, Germany. ⟨hal-01472515⟩
      • Alejandro Rivero Santamaría, Fabrice Dayou, Maurice Monnerville. Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H reaction: Cross Sections and Rate Constants. AstroLille 2016 - Colloque bi-annuel du programme national INSU/PCMI, Oct 2016, Lille, France. ⟨hal-01654249⟩
      • Faoulat Miradji, Florent Louis, Sidi Souvi, Valérie Vallet, Laurent Cantrel. Modeling ruthenium chemistry in primary circuit in severe accident conditions occurring to nuclear power plant. Materials Science and Engineering, Sep 2016, Darmstadt, Germany. ⟨hal-01372450⟩
      • Eric Michoulier, Aude Simon, Jennifer Noble, Joëlle Mascetti, Céline Toubin. Modélisation de l’adsorption et de la spectroscopie de HAPs à la surface de la glace interstellaire . Annual meeting of the GDR EMIE 2016, Sep 2016, Dinard, France. ⟨hal-01655690⟩
      • Vaibhav Jaiswal, Leal Luiz, Haeck Wim, Farhi Emmanuel, Calzavara Yoann, et al.. Measurement of double differential cross-section of light water at high temperature and pressure to generate S(α,β). ND2016 International Conference on Nuclear Data for Science and Technology, OECD Nuclear Energy Agency, Sep 2016, Bruges, Belgium. pp.13006, ⟨10.1051/epjconf/201714613006⟩. ⟨hal-01461324⟩
      • Daniel Peláez-Ruiz, Hans-Dieter Meyer. Representation of PES for quantum dynamical studies for high-dimensional systems. The hydrated hydroxide complex (9D). High dimensional quantum dynamics: challenges and opportunities, Aug 2016, Rostock, Germany. ⟨hal-01403773⟩
      • Valérie Vallet. Probing the Nature of Chemical Bonding in Actinide Complexes with Quantum Chemical Methods. ESCB1, First European Symposium on Chemical Bonding, Aug 2016, Rouen, France. ⟨hal-01352697⟩
      • D.-C. Sergentu, F. Réal, N. Galland, Rémi Maurice. Hydration-induced ground-state change of AtO+: A relativistic and multiconfigurational wave function theory study. TACC 2016, Aug 2016, Seattle, United States. ⟨in2p3-01361872⟩
      • Céline Toubin. Molecular Modeling of Atmospheric Particles: From Surface Organization to Reactivity. Toward A Molecular Understanding of Atmospheric Aerosols, Aug 2016, Santa Cruz, United States. ⟨hal-01654823⟩
      • André Severo Pereira Gomes, Małgorzata Olejniczak, Radovan Bast. Frozen-density Embedding Calculation of Second-order Magnetic Properties in the Relativistic Framework. ISTCP IX 2016 Conference, Jul 2016, Grand Forks, United States. ⟨hal-01471228⟩
      • Eric Michoulier, Céline Toubin, Aude Simon. Modeling the adsorption of polycyclic carbonated molecules on interstellar ices . 7th International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC2016), Jun 2016, Le Havre, France. ⟨hal-01655680⟩
      • Avijit Shee, André Severo Pereira Gomes, Lucas Visscher, Trond Saue. Relativistic Coupled Cluster theory for the Calculation of Ground and Excited State Energies and Molecular Properties. 19th DIRAC Working Group Meeting 2016, May 2016, Odensee, Denmark. ⟨hal-01325793⟩
      • André Severo Pereira Gomes, Małgorzata Olejniczak, Radovan Bast. Progress on FDE second-order magnetic properties. 19th DIRAC Working Group Meeting 2016, May 2016, Odensee, Denmark. ⟨hal-01325787⟩
      • Daniel Peláez-Ruiz, Hans-Dieter Meyer. Representation of the Potential for Quantum Dynamics in High-Dimensionality: Study of the Hydrated Hydroxide Complex (9D). 9th International Meeting on Photodynamics and Related Aspects, May 2016, Mendoza, Argentina. ⟨hal-01321675⟩
      • Florent Réal, Valérie Vallet, Rafał Janicki, Patric Lindqvist-Reis. Unraveling the structure and the excited state dynamics of the aqueous cerium(III) ion by combined experimental and theoretical approaches. 46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France. ⟨hal-01265064⟩
      • Valérie Vallet, Nidhu L Banik, Florent Réal, Réda Belmecheri, Bernd Schimmelpfennig, et al.. First structural characterization of Pa(IV) in aqueous solution and quantum chemical investigations of the tetravalent actinides up to Bk(IV): the evidence of a curium break. 46èmes Journées des Actinides (46th JdA), Mar 2016, Alpes d'Huez, France. ⟨hal-01265058⟩
      • Daniel Peláez-Ruiz. The Singular-Value Decomposition Multigrid POTFIT (SVD-MGPF) Algorithm. Exploiting New Advances in Mathematics to Improve Calculations in Quantum Molecular Dynamics, Jan 2016, Banff, Canada. ⟨hal-01403769⟩

      Année 2015

      • Valérie Vallet, Małgorzata Olejniczak, Florent Réal, André Severo Pereira Gomes. Accessing Properties of Large Actinide systems with Frozen-Density Embedding. Pacifichem, The International Chemical Congress of Pacific Basin Societies, Dec 2015, Honolulu, Hawaii, United States. ⟨hal-01265055⟩
      • Denis Duflot. Ab initio study of small molecules: two case studies. Extended workshop, Theory of Gas Phase Scattering and Reactivity for Astrophysics, Nov 2015, Garching, Germany. ⟨hal-01654620⟩
      • Eric Michoulier, Céline Toubin, Maurice Monnerville, Aude Simon. Modeling the adsorption of polycyclic carbonated molecules on interstellar ices. 25th International Symposium on Polycyclic Aromatic Compounds, ISPAC 2015, Sep 2015, Bordeaux, France. ⟨hal-01655659⟩
      • Valérie Vallet. Electronic Excited States in Lanthanide and Actinide Molecules. The Computation of Electronic Excited States: molecules, aggregates, nanoclusters,nanoparticles, polymers and solids international summer school, Aug 2015, San Sebastián, Spain. ⟨hal-01218822⟩
      • Daniel Peláez-Ruiz. The MCTDH approach to Quantum Dynamics: Current strategies for the treatment of large dimensional systems . International Meeting on Atomic and Molecular Physics and Chemistry IMAMPC2015, Aug 2015, Birmingham, United Kingdom. ⟨hal-01656406⟩
      • Denis Duflot. Electronic excitation spectra : insight from ab initio calculations. Molecular Physics Workshop & PIMMS Workshop, Jul 2015, Caen, France. ⟨hal-01654617⟩
      • Faoulat Miradji, Valérie Vallet, Florent Louis, Laurent Cantrel, Sidi Souvi. Thermodynamic properties of some ruthenium gaseous species . Congrès de la Société Chimique de France 2015, Jul 2015, Lille, France. ⟨hal-01218747⟩
      • Daniel Peláez. Vibrational Structure and Infrared Spectrum of the Hydrated Hydroxide Anion . Workshop on Atomic and Molecular Physics (WAMP), Jul 2015, Varadero, Cuba. ⟨hal-01656445⟩
      • Céline Toubin, Josip Lovrić, Denis Duflot, Maurice Monnerville, Stéphane Briquez. Molecular modeling of atmospheric aerosol particles. Workshop on Atomic and Molecular Physics (WAMP), Jul 2015, Varadero, Cuba. ⟨hal-01655641⟩
      • Maurice Monnerville, Céline Toubin, Stéphane Briquez, Brigitte Pouilly, Denis Duflot. Photodissociation des hydrures sur la glace. Workshop « Processus physico-chimiques d'intérêt astrophysique », Jun 2015, St Florent, France. ⟨hal-01654238⟩
      • Valérie Vallet. Theoretical methods to probe the chemical and electronic properties of actinides. The 8th Summer School on Actinide Science and Applications, Institute for Transuranium Elements, Jun 2015, Karlsruhe, Germany. ⟨hal-01218866⟩
      • Maurice Monnerville. Molecular modeling of the interaction of Cl2 with the ice surface . III Worshop on atomic and molecular physics, Jun 2015, Varadejo, Cuba. ⟨hal-01654226⟩
      • Josip Lovrić, Stéphane Briquez, Céline Toubin, Denis Duflot, Maurice Monnerville. Study of Palmitic Acid adsorbed on NaCl surface. GDR 3533 Edifices Moléculaires Isolés et Environnés, May 2015, Biarritz, France. ⟨hal-01654648⟩
      • Faoulat Miradji, Frédéric Cousin, Sidi Souvi, Valérie Vallet, Jean Denis, et al.. Modelling of Ru behaviour in oxidative accident conditions and first source term assessments. ERMSAR 2015 (7th ERMSAR conference, European Review Meeting on Severe Accident Research), Mar 2015, Marseille, France. ⟨hal-01218800⟩
      • Florent Réal, Valérie Vallet, Michel Masella, Suntharalingam Skanthakumar, Yung-Jin Yu, et al.. Revealing the Hydration of Thorium(IV) With Combined Techniques Involving EXAFS, HEXS and Molecular Dynamics Simulations. 249th ACS National Meeting, Mar 2015, Denver, United States. ⟨hal-01218785⟩
      • Valérie Vallet, Pier Luigi Zanonato, Plinio Di Bernardo, Zoltan Szabó, Ingmar Grenthe. Experimental and quantum chemical studies of alkali-ion promoted formation of uranyl(VI) peroxide rings and a comparison with similar reactions in 12-crown-4 and 15-crown-5 systems . 249th ACS National Meeting, Mar 2015, Denver, United States. ⟨hal-01218804⟩

      Année 2014

      • Daniel Peláez-Ruiz. Vibrational Study of the Hydrated Hydroxide Anion in Full Dimensionality. Journées scientifiques du GDR THEMS, Dec 2014, Bordeaux, France. ⟨hal-01656461⟩
      • Małgorzata Olejniczak. Magnetic properties in condensed phase: frozen density embedding approach in the relativistic framework. Workshop on MAGnetically Induced Currents in molecules (MAGIC 2014), Nov 2014, Tvärminne Zoological Station, Finland. ⟨hal-01265117⟩
      • Fabrice Dayou, Alejandro Rivero Santamaría, Denis Duflot, Maurice Monnerville, Jesus Rubayo-Soneira. Theoretical study of the Si + OH → SiO + H reaction. 12th workshop on Quantum Reactive Scattering (QRS12), Oct 2014, Oaxaca, Mexico. ⟨hal-01654220⟩
      • Maurice Monnerville, Laureline Hormain, Denis Duflot, Stéphane Briquez, Brigitte Pouilly, et al.. Molecular modeling of the interaction of halogenated molecules with the ice surface. 12th workshop on Quantum Reactive Scattering (QRS12), Oct 2014, Oaxaca, Mexico. ⟨hal-01654223⟩
      • Céline Toubin. Molecular Modeling of the Air/Ice interface: overview and connections with experiments. Workshop on Chemical Atmosphere-Snow-Sea Ice Interactions: taking the next big step in the field, lab & modeling , Oct 2014, Cambridge, United Kingdom. ⟨hal-01655631⟩
      • Rémi Maurice, Florent Réal, Andre Severo Pereira Gomes, Valérie Vallet, Gilles Montavon, et al.. The role of spin-orbit coupling on the chemical bonding in At2 and AtO+: analysis via effective bond orders. WATOC 2014, Oct 2014, Santiago de Chile, Chile. ⟨hal-01218767⟩
      • Daniel Peláez-Ruiz. Towards High Dimensional Quantum Dynamics with MCTDH. High Dimensional Quantum Dynamics (HDQD 2014), Sep 2014, Mittelwihr, France. ⟨hal-01656476⟩
      • Daniel Peláez-Ruiz. Etudes vibrationnelles à haute dimension dans le cadre de MCTDH . 5th International Meeting on Atomic and Molecular Physics and Chemistry, Jul 2014, Salamanca, Spain. ⟨hal-01656467⟩
      • Andrea Sabatié-Gogova, Ning Guo, Rémi Maurice, Florent Réal, Nicolas Galland, et al.. Investigation of astatine chemistry in solution. 17th Radiochemical Conference, (Radchem 2014), May 2014, marianske, Czech Republic. ⟨in2p3-01159756⟩
      • Céline Toubin. Vers une meilleure compréhension de la formation de molécules organiques dans le milieu interstellaire. Congrès ACFAS, colloque la (bio)chimie numérique, succès et enjeux , May 2014, Québec, Canada. ⟨hal-01655624⟩
      • Céline Toubin, Martina Roeselová, Alena Habartová. Molecular simulations of haloalkanes at the air/ice interface. 13th International Conference on the Physics and Chemistry of Ice (PCI-2014), Mar 2014, Hanover, NH, United States. ⟨hal-01655612⟩
      • Julie Champion, Fadel Bassal, Andrea Sabatié-Gogova, Tahra Ayed, Eric Renault, et al.. Investigation of Astatine chemistry in solution. 2nd edition of the Nuclear Technologies for Health Symposium, Feb 2014, Nantes, France. ⟨in2p3-01159745⟩

      Année 2013

      • Valérie Vallet, Bernd Schimmelpfennig, Michel Masella, Florent Réal, Michael Trumm. How to build accurate macroscopic modesls of actinide ions in aqueous solutions?. Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo, Oct 2013, Paris, France. ⟨hal-01077528⟩
      • Céline Toubin, Martina Roeselová, I. Gladich. Dynamics of the nitrate anion at the surface of ice. EMLG - JMLG annual meeting 2013, Sep 2013, Lille, France. ⟨hal-01655606⟩
      • Valérie Vallet, Florent Réal, Michael Trumm, Bernd Schimmelpfennig, Michel Masella. How to build accurate macroscopic modesls of actinide ions in aqueous solutions?. Actinides 2013, Jul 2013, Karlsruhe, Germany. ⟨hal-01653966⟩
      • Maurice Monnerville. Quasiclassical trajectory, Statistical and Time Dependent Wave packet studies of the Si + OH → SiO + H reaction. 12th workshop on Quantum Reactive Scattering (QRS12), Jul 2013, Bordeaux, France. ⟨hal-01654217⟩
      • Julie Champion, A. Sabatié-Gogova, Bassal Fadel, T. Ayed, Eric Renault, et al.. Investigation of Astatine chemistry in solution. 2nd International Workshop on Innovative Personalized Radioimmunotherapy, Jul 2013, Nantes, France. ⟨in2p3-01159740⟩
      • Céline Toubin, Laureline Hormain, Maurice Monnerville, Stéphane Briquez. Molecular modeling of the interaction of halogenated molecules with the ice surface. Davos Atmosphere and Cryosphere Assembly DACA-13 Davos, Jul 2013, Davos, Switzerland. ⟨hal-01655597⟩
      • Alejandro Rivero Santamaría, Jesus Rubayo-Soneira, Fabrice Dayou, Maurice Monnerville. Classical and quantum theoretical studies of the Si + OH → SiO + H reaction. Workshop Processus physico-chimiques d’intérêt astrophysique : la chimie de l’azote, Jun 2013, St Florent, France. ⟨hal-01654233⟩
      • Denis Duflot, Phillip Peters, Laurent Wiesenfeld, Céline Toubin. Theoretical investigation of H2CO and H3COH formation in the interstellar medium. Atelier KIDA 2013, May 2013, Bordeaux, France. ⟨hal-01654630⟩
      • Florent Réal, Bernd Schimmelpfennig, Michel Masella, Valérie Vallet, Michael Trumm. Accurate many-body force-fields for radionuclides macroscopic modeling. Séminaire Modélisation multi-échelle - Applications aux procédés physico-chimiques, Feb 2013, Paris, France. ⟨hal-01077529⟩

      Année 2012

      • Valérie Vallet. Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution. Symposium of the 14th ICQC conference: Chemistry and Physics of the Heavy Elements, Jun 2012, Santa Fe, United States. ⟨hal-02961061⟩

      Année 2011

      • Valérie Vallet. Corrélation électronique et relativité. 1ere réunion du GDR CORREL, Nov 2011, Toulouse, France. ⟨hal-02961055⟩
      • Valérie Vallet. Probing the electronic structure of actinide complexes with relativistic quantum chemical methods?. 3rd Chinese-French Workshop on Theoretical Chemistry, Sep 2011, Nice, France. ⟨hal-02961058⟩
      • Valérie Vallet. How to probe the electronic structure of heavy element complexes?. International Meeting on Atomic and Molecular Physics and Chemistry 2011, Jul 2011, Rennes, France. ⟨hal-02961046⟩

      Année 2010

      • Valérie Vallet. Probing structural, dynamical and spectroscopic properties of solvated actinide ions using molecular modeling methods. 2nd International Workshop on Application of Chemical and Analytical Technologies in Nuclear Industries (Nu-ACT 2010), Oct 2010, Daejeon, South Korea. ⟨hal-02961021⟩
      • Valérie Vallet. La chimie quantique, un laboratoire virtuel pour l'étude des propriétés chimiques et physiques des actinides. XIIèmes Journées Nationales de Radiochimie et de Chimie Nucléaire, Sep 2010, Lyon, France. ⟨hal-02961023⟩

      Année 2009

      • André Severo Pereira Gomes, Valérie Vallet, Christoph R Jacob, Florent Réal, Lucas Visscher. Molecules in condensed phase, the ab initio way: using embedding methods to calculate local properties of large-scale systems. Réunion du GDR2758 ``Agrégation, fragmentation et thermodynamique de systèmes moléculaires complexes isolés'', Nov 2009, Toulouse, France. ⟨hal-02961018⟩

      Année 2006

      • Valérie Vallet. Quantum chemical calculations of structures and Debye-Waller factors of actinide complexes; a comparison with EXAFS data. Actinide-XAS-2006, Sep 2006, Karlsruhe, Germany. ⟨hal-02961006⟩

      Année 2005

      • Valérie Vallet. Relativistic and correlated method for heavy elements: application to spectroscopy of transition metal complexes and actinides compounds. Relativistic Effects in Heavy Elements (REHE) 2005, Apr 2005, Mülheim, Germany. ⟨hal-02960999⟩

      Année 2004

      • Valérie Vallet. Actinide quantum chemistry: a modeling tool to study coordination chemistry and thermodynamics. 227th American Chemical Society National Meeting -- Spring 2004, Mar 2004, Anaheim, United States. ⟨hal-02960993⟩

      Année 2003

      • Valérie Vallet. Quantum chemistry: a modeling tool for a better understanding of the chemistry of actinide compounds. Migration 03, 9th International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Sep 2003, Gyeongju, South Korea. ⟨hal-02960986⟩

      Poster

        Année 2020

        • Céline Toubin, Denis Duflot, Césaire Rostand Fotsing Kwetche, Antoine Roose. Molecular level modeling of aerosol particles: inputs and limitations. AGU Fall Meeting, Dec 2020, Online, United States. 2020. ⟨hal-03034232⟩
        • Loïc Halbert, Marta López Vidal, Avijit Shee, Sonia Coriani, André Severo Pereira Gomes. Development of Theoretical Tools for Modeling Core and Valence Spectroscopies and their Applications to Species of Atmospheric Interest. JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Nov 2020, Visioconférence, France. 2020. ⟨hal-03010080⟩
        • Maxime Infuso, Florent Louis, Denis Duflot, Céline Toubin. Theoretical study of infrared spectra of iodide molecules on NaCl surfaces. JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Nov 2020, Visioconférence, France. 2020. ⟨hal-03010047⟩
        • Xiang Yuan. Fully relativistic computation on the electronic structure of I2 and I2+. JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Nov 2020, Visioconférence, France. 2020. ⟨hal-03010120⟩
        • Richard Opoku, Céline Toubin, André Severo Pereira Gomes. Theoretical core spectroscopy of molecules interacting with ice surfaces. JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Nov 2020, Visioconférence, France. 2020. ⟨hal-03010098⟩
        • Norbert Jordan, Jenny Jessat, Florent Réal, Valérie Vallet, Sebastian Starke, et al.. Complexation of Cm(III) with aqueous phosphates at elevated temperatures. Goldschmidt 2020, Jun 2020, Honolulu, United States. 2020. ⟨hal-02472059⟩
        • Mariah Parker, Yu Gong, John K. Gibson, Valérie Vallet. Activation of Actinyls to Generate Actinide Nitridos, which Activate CO2 to Regenerate the Actinyls. Inorganic Chemistry Gordon Research Conference, May 2020, Newport, Ri, United States. 2020. ⟨hal-02471923⟩
        • Antoine Roose, Céline Toubin, Sébastien Dusanter, Véronique Riffault, Denis Duflot. HO2 reactive uptake on organic aerosols: a molecular level study. EGU General Assembly 2020, May 2020, Vienna, Austria. 2020. ⟨hal-02559623⟩
        • Loïc Halbert, Marta López Vidal, Avijit Shee, Sonia Coriani, André Severo Pereira Gomes. Exploration of the Core Valence Separation approximation to obtain the ionization potentials of the core electrons by the EOM-CCSD method according to a 4-component relativistic approach. Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France. 2020. ⟨hal-02477385⟩
        • Richard Opoku, André Severo Pereira Gomes, Céline Toubin. Theoretical core spectroscopy of molecules interacting with ice surfaces. Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France. 2020. ⟨hal-02477404⟩

        Année 2019

        • Norbert Jordan, Nina Huittinen, Jenny Jessat, Florent Réal, Valérie Vallet, et al.. 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. 2019. ⟨hal-02282363⟩
        • 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. 2019. ⟨hal-02157098⟩
        • Antoine Roose, Denis Duflot, Céline Toubin, Véronique Riffault, Sébastien Dusanter. Experimental and theoretical investigation of HO2 sticking on dicarboxylic acid aerosols. Atelier commun GDR EMIE & SUIE « Réactivité Hétérogène et Processus de Nucléation dans les Millieux Atmosphériques, Astrochimiques et en combustion », May 2019, Lille, France. 2019. ⟨hal-02964851⟩
        • 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, May 2019, Gothenburg, Sweden. 2019. ⟨hal-02964796⟩

        Année 2018

        • Hanna Oher, Florent Réal, Thomas Vercouter, Valérie Vallet. Exploring excited state potential energy profile and luminescence properties of uranyl complexes by combination of TRLFS and $ab\ initio$ methods. 4th International Workshop on Advanced Techniques in Actinide Spectroscopy, Nov 2018, Nice, France. 2018. ⟨cea-02338736⟩
        • Eléonor Acher, Dominique Guillaumont, Michel Masella, Florent Réal, Valérie Vallet. A consistent molecular model to predict the behavior of tetravalent actinides from thorium to berkelium. 4th International Workshop on Advanced Techniques in Actinide Spectroscopy, Nov 2018, Nice, France. 2018. ⟨hal-02377331⟩
        • Sabine Kopec, Emilio Martinez-Nunez, Juan Martin Soto, Daniel Peláez. vdW-TSSCDS: An automated procedure for the computation of stationary points on intermolecular potential energy surfaces. 54th Symposium on Theoretical Chemistry, Sep 2018, Halle (Saale), Germany. 2018. ⟨hal-01876768⟩
        • Sabine Kopec, Ramón L. Panadés-Barrueta, Daniel Peláez. On the automatic computation of global intermolecular potential energy surfaces for non-covalently bound systems. 54th Symposium on Theoretical Chemistry, Sep 2018, Halle (Saale), Germany. 2018. ⟨hal-01876770⟩
        • Florent Réal, Valérie Vallet. Realistic ab initio spectroscopy of f elements in aqueous solution. 10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland. 2018. ⟨halshs-01806876⟩
        • Johan F. Triana, Daniel Peláez, José Luis Sanz-Vicario. Revealing Non-adiabatic effects in lithium fluoride induced by quantized fields. High Dimensional Quantum Dynamics (HDQD), Aug 2018, Lille, France. 2018. ⟨hal-01863919⟩
        • Anika Haller, Daniel Peláez, Annika Bande. Quantum dot inter-Coulombic decay in two dimensions. High Dimensional Quantum Dynamics (HDQD), Aug 2018, Lille, France. 2018. ⟨hal-01863872⟩
        • Sabine Kopec, Emilio Martinez-Nunez, Juan Martin Soto, Daniel Peláez. vdW-TSSCDS: An automated procedure for the computation of stationary points on intermolecular potential energy surfaces. High Dimensional Quantum Dynamics (HDQD), Aug 2018, Lille, France. 2018. ⟨hal-01863880⟩
        • Hugo Geindre, Daniel Peláez. Analysis of the overestimation of the infrared intensity of the C-H stretching band in Polycyclic Aromatic Hydrocarbons. High Dimensional Quantum Dynamics (HDQD), Aug 2018, Lille, France. 2018. ⟨hal-01863817⟩
        • Ramón L. Panadés-Barrueta, Sabine Kopec, Daniel Peláez, Maurice Monnerville. Fast-Computing Potential Energy Surfaces from Specific Reaction Parameter Hamiltonians. High Dimensional Quantum Dynamics (HDQD), Aug 2018, Lille, France. 2018. ⟨hal-01863909⟩
        • Antoine Roose, Sébastien Dusanter, Céline Toubin, Denis Duflot, Véronique Riffault. Experimental and theoretical investigation of HO2 sticking on dicarboxylic acid aerosols. 25th International Symposium on Gas Kinetics and Related Phenomena, Jul 2018, Lille, France. 2018. ⟨hal-02964819⟩
        • Antoine Roose, Denis Duflot, Céline Toubin, Véronique Riffault, Sébastien Dusanter. Experimental and theoretical investigation of HO2 sticking on dicarboxylic acid aerosol. 4eme journée scientifique du labex CaPPA: Atelier "Du gaz à la particules, comment se forment les suies ? les SOA? les SIA ?, Apr 2018, Villeneuve d'Ascq, France. 2018. ⟨hal-02964880⟩

        Année 2017

        • Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, Paul W. Ayers, Valérie Vallet, et al.. Probing the unusual π-arene coordination of An-alkyl complexes (An = U, Th) . REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. 2017. ⟨hal-01546523⟩
        • Eléonor Acher, Dominique Guillaumont, Michel Masella, Valérie Vallet, Florent Réal. A consistent molecular model to predict the behavior of early tetravalent actinides. WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry, Aug 2017, Munich, Germany. 2017. ⟨hal-01580874⟩
        • Eric Michoulier, Aude Simon, Céline Toubin. Adsorption of PAHs on interstellar ice viewed from molecular dynamics. CECAM workshop: Challenges in reaction dynamics of gas-surface interactions and methodological advances in dissipative and non-adiabatic processes, Jun 2017, Toulouse, France. 2017. ⟨hal-01592211⟩
        • Antoine Roose, Denis Duflot, Céline Toubin, Véronique Riffault, Sébastien Dusanter. Experimental and theoretical investigation of HO2 sticking on dicarboxylic acid aerosol. Groupe Français de Cinétique et Photochimie, Jun 2017, Douai, France. 2017. ⟨hal-02964890⟩
        • Estes Shanna L., Valérie Vallet, Mark R. Antonio, Suntharalingam Skanthakumar, Lynne Soderholm. Molecular-Scale Insight into the Structure, Stability, and Electrochemistry of Ceria Nanoparticles. 28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. 2017. ⟨hal-01654001⟩
        • Florent Réal, Valérie Vallet, Patric Lindqvist-Reis, Rafał Janicki. Unravelling the excited state dynamics and luminescence of the aqueous cerium(III) ion by combined experimental and theoretical approaches. 28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. 2017. ⟨hal-01485176⟩
        • Andre Severo Pereira Gomes. La méthode equation of motion coupled cluster relativiste à 4 composantes pour la détermination d’énergies et propriétés de premier ordre pour les états excités et ionisés : mise en œuvre et premières applications. JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France. 2017. ⟨hal-01536234⟩
        • Césaire Rostand Fotsing Kwetche, Stéphane Briquez, Céline Toubin, Denis Duflot. Etude théorique de la réactivité du chlore radicalaire avec les particules d’acides gras . JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France. 2017. ⟨hal-01536236⟩
        • Alejandro Rivero Santamaría, Eric Michoulier, Denis Duflot, Céline Toubin, Maurice Monnerville. Theoretical study of Cl2-H2O interaction. Réunion WP1 CLIMIBIO, Jun 2017, Lille, France. 2017. ⟨hal-01536231⟩
        • Césaire Fotsing-Kwetche, Stéphane Briquez, Céline Toubin, Denis Duflot. Theoretical study of the reactivity of chlorine radical with fatty acid particles. International Conference on Aerosol Cycle – Sources, Aging, Sinks, Impacts, Mar 2017, Lille, France. 2017. ⟨hal-01490540⟩
        • Josip Lovrić, Stéphane Briquez, Denis Duflot, Maurice Monnerville, Céline Toubin. Molecular modeling of organic coated sea-salt particles. International Conference on Aerosol Cycle – Sources, Aging, Sinks, Impacts, Mar 2017, Lille, France. 2017. ⟨hal-01490177⟩
        • Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Probing the properties of gaseous radioelements oxides through modeling: The Plutonium Case. International Conference on Aerosol Cycle – Sources, Aging, Sinks, Impacts, Mar 2017, Lille, France. 2017. ⟨hal-01494185⟩
        • Jennifer Noble, Eric Michoulier, Christelle Aupetit, Christophe Jouvet, Céline Toubin, et al.. Photochemistry of PAH in water ice and of PAH:water complexes. Reaction mechanisms and astrophysical implications.. The Astrochemical Week COST Action CM1401, Jan 2017, Faro, Portugal. 2017. ⟨hal-01486232⟩

        Année 2016

        • Florent Réal, Sophie Kervazo, François Virot, Andre Severo Pereira Gomes, Valérie Vallet. Investigation of the spectroscopic and thermodynamics properties of gaseous plutonium oxides. Workshop Excited States Simulations: Bridging Scales, Nov 2016, Marseille, France. 2016. ⟨hal-01391147⟩
        • Alejandro Rivero Santamaría, Fabrice Dayou, Maurice Monnerville. Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H Reaction: Cross Sections and Rate Constants. AstroLille 2016 - Colloque bi-annuel du programme national INSU/PCMI, Oct 2016, Lille, France. 2016. ⟨hal-01486234⟩
        • Jennifer Noble, Eric Michoulier, Christelle Aupetit, Christophe Jouvet, Céline Toubin, et al.. Photochemistry of water:PAH complexes and ice mixtures: the role of molecular orientation in reactivity . AstroLille 2016 - Colloque bi-annuel du programme national INSU/PCMI, Oct 2016, Lillle, France. 2016. ⟨hal-01486250⟩
        • Eric Michoulier, Céline Toubin, Aude Simon. PAHs adsorbed on interstellar ice: a multi-method theoretical study. AstroLille 2016 - Colloque bi-annuel du programme national INSU/PCMI, Oct 2016, Lille, France. 2016. ⟨hal-01486276⟩
        • Emanuele Lange, Denis Duflot, Paulo Limão-Vieira, F. Ferreira da Silva. Experimental and Theoretical Studies on the Electronic State Spectroscopy of Methanol. 12th European Conference on Atomic and Molecular Physics (ECAMP12), Sep 2016, Frankfurt am Main, Germany. 2016. ⟨hal-01654839⟩
        • Josip Lovrić, Delphine Vardanega, Césaire Fotsing-Kwetche, Stéphane Briquez, Denis Duflot, et al.. Theoretical investigation of the reactivity of Cl radicals with fatty acids . Toward A Molecular Understanding of Atmospheric Aerosols, Aug 2016, Santa Cruz, United States. 2016. ⟨hal-01654815⟩
        • Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot, Małgorzata Olejniczak, et al.. Relativistic correlated calculations of the thermodynamic properties of gaseous plutonium oxides. ISTCP IX 2016 Conference, Jul 2016, Grand Forks, United States. 2016. ⟨hal-01352696⟩
        • Dumitru-Claudiu Sergentu, Florent Réal, Nicolas Galland, Rémi Maurice. The peculiar electronic structure of AtO+ in water. IMAMPC 2016, Jun 2016, Le Havre, France. ⟨in2p3-01446967⟩
        • Césaire Fotsing-Kwetche, Stéphane Briquez, Denis Duflot, Maurice Monnerville, Céline Toubin. Theoretical investigation of the reactivity of Cl radicals with fatty acids . Rencontre des Chimistes Théoriciens Francophones, RCTF 2016, Jun 2016, Le Havre, France. 2016. ⟨hal-01654808⟩
        • Césaire Fotsing-Kwetche, Stéphane Briquez, Denis Duflot, Maurice Monnerville, Céline Toubin. Theoretical investigation of the reactivity of Cl radicals with fatty acids . 7th International Meeting on Atomic, Molecular Physics and Chemistry (IMAMPC) 2016, Jun 2016, Le Havre, France. 2016. ⟨hal-01654806⟩

        Année 2015

        • Małgorzata Olejniczak, Andre Severo Pereira Gomes, Radovan Bast. Calculation of nuclear magnetic resonance shielding tensor using frozen density embedding in the relativistic framework. 16th International Conference on Density Functional Theory and its Applications, Aug 2015, Debrecen, Hungary. 2015. ⟨hal-01265136⟩
        • S. Ohtomi, M Matsui, Y. Mochizuki, A Suga, M Hoshino, et al.. Electronic excitation to low-lying states of GeF4 molecule by electron impact: A comparative study with CF4 and SiF4 molecules. XXIX International Conference on Photonic, Electronic and Atomic Collisions (ICPEAC2015), Jul 2015, Toledo, Spain. 2015. ⟨hal-01654791⟩
        • Eric Michoulier, Céline Toubin, Maurice Monnerville, Aude Simon. Modeling of the reactivity of polycyclic carbonated molecules on grains for interstellar and atmospheric chemistry . Next generation quantum based molecular dy-namics: challenges and perspectives, Jul 2015, Bremen, Germany. ⟨hal-01657828⟩
        • Josip Lovrić, Stéphane Briquez, Denis Duflot, Maurice Monnerville, Brigitte Pouilly, et al.. Molecular dynamics modeling of sea salt aerosols. CECAM–Workshop Next generation quantum based molecular dynamics: Challenges and perspectives, Jul 2015, Bremen, Germany. 2015. ⟨hal-01654797⟩
        • Rémi Maurice, Florent Réal, André Severo Pereira Gomes, Valérie Vallet, Gilles Montavon, et al.. Effective bond orders from spin-orbit configuration interaction approaches. New Frontiers of Relativistic Quantum Chemistry, Jun 2015, Pékin, China. ⟨in2p3-01154147⟩
        • Eric Michoulier, Maurice Monnerville, Céline Toubin, Aude Simon. Modeling of the reactivity of polycyclic carbonated molecules on grains for interstellar and atmospheric chemistry . GDR EMIE - Réunion plénière 2015 , May 2015, Biaritz, France. ⟨hal-01657817⟩
        • Manuel Goubet, Pascale Soulard, Olivier Pirali, Pierre Asselin, Florent Réal, et al.. Dimerization equilibrium of infrared spectroscopy and electronic structure calculations. AMOC 2015 Anharmonicity in medium-sized molecules and clusters, Apr 2015, Madrid, Spain. 2015. ⟨hal-01476658⟩
        • Delphine Vardanega, Stéphane Briquez, Denis Duflot, Maurice Monnerville, Céline Toubin. Sticking of HO2 on fatty acids aggregates. European Geosciences Union General Assembly 2015, Apr 2015, Vienna, Austria. 2015. ⟨hal-01654710⟩
        • Josip Lovrić, Stéphane Briquez, Denis Duflot, Maurice Monnerville, Brigitte Pouilly, et al.. Molecular dynamics simulations of palmitic acid adsorbed on NaCl surface. European Geosciences Union General Assembly 2015, Apr 2015, Vienna, Austria. 2015. ⟨hal-01654712⟩

        Année 2014

        • Andre Severo Pereira Gomes, Florent Réal, Valérie Vallet, Nicolas Galland, Celestino Angeli, et al.. Getting to know the enigmatic astatine: towards the theoretical modeling of astatine-contaning species in condensed phase. 11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics (REHE-2014), Sep 2014, Smolenice, Slovakia. 2014. ⟨hal-01653983⟩
        • Josip Lovrić, Stéphane Briquez, Denis Duflot, Maurice Monnerville, Brigitte Pouilly, et al.. Molecular dynamics simulations of palmitic acid adsorbed on NaCl surface. 46th Conference of the European Group on Atomic Systems, Aug 2014, Gotherburg, Sweden. 2014. ⟨hal-01654705⟩
        • Josip Lovrić, Stéphane Briquez, Denis Duflot, Maurice Monnerville, Brigitte Pouilly, et al.. Molecular dynamics simulations of palmitic acid adsorbed on NaCl surface. 46th Conference of the European Group on Atomic Systems, Jul 2014, Lille, France. 2014. ⟨hal-01654701⟩
        • Małgorzata Olejniczak, François Virot, Florent Réal, Andre Severo Pereira Gomes, Valérie Vallet. Theoretical modelling of optical and thermodynamical properties of actinide (U, Np, Pu,...) complexes. 46th Conference of the European Group on Atomic Systems, Jul 2014, Lille, France. 2014. ⟨hal-01265142⟩
        • Faoulat Miradji, Florent Louis, Sidi Souvi, Laurent Cantrel, Valérie Vallet. Modelling of ruthenium chemistry in case of severe accidents occurring to a nuclear power plant. RCTF2014 14ème Rencontre des Chimistes Théoriciens Francophones, Jun 2014, Paris, France. 2014. ⟨hal-01077538⟩
        • Denis Duflot, Phillip Peters, Céline Toubin, Cecilia Ceccarelli, C. Kahane, et al.. A complete theoretical study of the formation of H2CO and H3COH at the surface of interstellar grains . Faraday Discussion 168 Astrochemistry of Dust, Ice and Gas, Apr 2014, Leiden, Netherlands. 2014. ⟨hal-01654696⟩

        Année 2013

        • Laureline Hormain, Maurice Monnerville, Stéphane Briquez, Brigitte Pouilly, Céline Toubin, et al.. Etude de la photodissociation de molécules d’intérêt atmosphérique adsorbées à la surface de la glace : application à Cl2. ". GDR 3533 Edifices Moléculaires Isolés et Environnés, Oct 2013, Lyon, France. 2013. ⟨hal-01654688⟩
        • Keisuke Taniguchi, S. Sakai, Hiroyuki Ozeki, Tomohito Obakayashi, W. C. Bailey, et al.. Fourier–transform microwave and millimeter–wave spectroscopy of CH2IBr in the ground vibrational state. Leopoldina-Symposium "Spectroscopy and Molecular Dynamics at the Limit", Sep 2013, Zurich, Switzerland. 2013. ⟨hal-01654676⟩
        • Yansel Omar Guerrero Martínez, Florent Réal, Bernd Schimmelpfennig, Michael Trumm, Michel Masella, et al.. Development and application of a polarizable force-field for halides counter anions and lanthanides cations in aqueous solution. International Meeting on Atomic and Molecular Physics and Chemistry, Jul 2013, Lille, France. 2013. ⟨hal-01273530⟩
        • Sebastian Höfener, Andre Severo Pereira Gomes, Lucas Visscher. Towards an efficient ab-initio description of environment effects: Solvatochromic shifts from coupled-cluster theory embedded in density-functional theory. 7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. 2013. ⟨hal-01273525⟩
        • Andre Severo Pereira Gomes, Christoph Jacob, Florent Réal, Lucas Visscher, Valérie Vallet. Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding. 7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. 2013. ⟨hal-01653974⟩
        • Andre Severo Pereira Gomes, Florent Réal, Nicolas Galland, Valérie Vallet. Electronic structure investigation of the evanescent AtO+ ion. 7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. 2013. ⟨hal-01077537⟩

        Année 2012

        • Valérie Vallet, Florent Réal, Yansel Omar Guerrero Martínez, Michael Trumm, Bernd Schimmelpfennig, et al.. Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution. Advanced Techniques in Actinide Spectroscopy (ATAS), Nov 2012, Dresden, Germany. 2012. ⟨hal-01273521⟩
        • Julie Champion, M. Le Ferrec, Gilles Montavon, Florent Réal, Tarah Ayed, et al.. Combined experimental and theoretical investigations of the heavy highlight electromobility. (I- and At-). Les XIIIèmes Journées Nationales de Radiochimie, Oct 2012, Nantes, France. 2012. ⟨hal-01273504⟩
        • Andre Severo Pereira Gomes, Christoph Jacob, Florent Réal, Lucas Visscher, Valérie Vallet. Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding. 48th Symposium on Theoretical Chemistry (STC 2012), Sep 2012, Karlsruhe, Germany. 2012. ⟨hal-01273509⟩
        • Sebastian Höfener, Andre Severo Pereira Gomes, Lucas Visscher. Towards an efficient ab-initio description of environment effects: Solvatochromic shifts from coupled-cluster theory embedded in density-functional theory. 48th Symposium on Theoretical Chemistry (STC 2012), Sep 2012, Karlsruhe, Germany. 2012. ⟨hal-01273512⟩
        • Sebastian Höfener, Andre Severo Pereira Gomes, Lucas Visscher. Towards an efficient ab-initio description of environment effects: Solvatochromic shifts from coupled-cluster theory embedded in density-functional theory. 14th ICQC (International Conference of Quantum Chemistry), Jun 2012, Boulder, United States. 2012. ⟨hal-01273515⟩
        • Valérie Vallet, Florent Réal, Yansel Omar Guerrero Martínez, Michael Trumm, Bernd Schimmelpfennig, et al.. Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution. 14th ICQC (International Conference of Quantum Chemistry), Jun 2012, Boulder, United States. 2012. ⟨hal-01273482⟩

        Chapitre d'ouvrage

          Année 2019

          • Sébastien D. Le Picard, Ludovic Biennier, Maurice Monnerville, Hua Guo. Gas-phase Chemistry in Space. Gas-phase Chemistry: Reactive Bimolecular Collisions, IOP Publishing, 2019. ⟨hal-02161365⟩
          • Sébastien D. Le Picard, Ludovic Biennier, Maurice Monnerville, Hua Guo. Gas-phase Chemistry: Reactive Bimolecular Collisions. Gas-Phase Chemistry in Space, IOP Publishing, 2019. ⟨hal-02276228⟩

          Année 2015

          • Andre Severo Pereira Gomes, Florent Réal, Bernd Schimmelpfennig, Ulf Wahlgren, Valérie Vallet. Applied Computational Actinide Chemistry. Michael Dolg. Computational Methods in Lanthanide and Actinide Chemistry, John Wiley and Sons, pp.269-298, 2015, 9781118688304. ⟨10.1002/9781118688304.ch11⟩. ⟨hal-01218658⟩

          Autre publication

            Année 2016

            • L. Wiesenfeld, Wing-Fai Thi, Paola Caselli, Alexandre Faure, Luca Bizzocchi, et al.. Theory of Gas Phase Scattering and Reactivity for Astrochemistry. 2016. ⟨hal-01398140⟩

            Pré-publication, Document de travail

              Année 2020

              • Loïc Halbert, Marta López Vidal, Avijit Shee, Sonia Coriani, André Severo Pereira Gomes. Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. 2020. ⟨hal-03011292⟩
              • Luigi Genovese, William Dawson, Takahito Nakajima, Viviana Cristiglio, Valérie Vallet, et al.. Microscopic Factors Modulating the Interactions Between the SARS-Cov-2 Main Protease and α−Ketoamide Inhibitors. 2020. ⟨hal-02933298⟩

              Thèse

                Année 2018

                • Sophie Kervazo. Computational Actinide Chemistry: Structure, Bonding and Thermodynamics. Theoretical and/or physical chemistry. Université de Lille / Laboratoire PhLAM, 2018. English. ⟨tel-02390737⟩
                • Jaiswal Vaibhav. Theoretical and Experimental Approach Towards Generation of Thermal Scattering Law for Light Water. Theoretical and/or physical chemistry. Université de Lille, 2018. English. ⟨tel-02390769⟩

                Année 2017

                • Eric Michoulier. Influence de la glace d’eau sur les propriétés spectroscopiques et énergétiques d’hydrocarbures aromatiques polycycliques. Chimie-Physique [physics.chem-ph]. Université de Lille 1 - Sciences et Technologies, 2017. Français. ⟨tel-02007603⟩

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