Nombre de documents

30

CV de Aude Simon


Article dans une revue20 documents

  • Aude Simon, J.A. Noble, Guillaume Rouaut, Audrey Moudens, C. Aupetit, et al.. Formation of coronene:water complexes: FTIR study in argon matrices and theoretical characterisation . Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (12), pp.8516-8529. <10.1039/C6CP08559H>. <hal-01494011>
  • Aude Simon, Mathias Rapacioli, Guillaume Rouaut, Georges Trinquier, Florent Gadéa. Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies. Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences (1934–1990), Royal Society, The, 2017, 375 (2092), pp.20160195. <10.1098/rsta.2016.0195>. <hal-01493419>
  • Kseniia Korchagina, Aude Simon, Mathias Rapacioli, Fernand Spiegelman, Jérôme Cuny. Structural Characterization of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding Approach. Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (45), pp.9089-9100. <10.1021/acs.jpca.6b08251>. <hal-01418247>
  • Luiz Oliveira, Jérôme Cuny, Maxime Morinière, Léo Dontot, Aude Simon, et al.. Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (26), pp.17079-17089. <10.1039/C5CP02099A >. <hal-01169312>
  • Mathias Rapacioli, Aude Simon, Charlotte Marshall, Jérôme Cuny, Damian Kokkin, et al.. Cationic Methylene–Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies. Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (51), pp.12845-12854. <10.1021/acs.jpca.5b09494>. <hal-01252811>
  • Mathieu Lanza, Aude Simon, Nadia Ben Amor. Electronic Spectroscopy of [FePAH]+ Complexes in the Region of the Diffuse Interstellar Bands: Multireference Wave Function Studies on [FeC6H6]+. Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (23), pp.6123-6130. <10.1021/acs.jpca.5b00438>. <hal-01167959>
  • Aude Simon, Christophe Iftner, Joëlle Mascetti, Fernand Spiegelman. Water Clusters in an Argon Matrix: Infrared Spectra from Molecular Dynamics Simulations with a Self-Consistent Charge Density Functional-Based Tight Binding/Force-Field Potential. Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (11), pp.2449-2467. <10.1021/jp508533k>. <hal-01149493>
  • Christophe Iftner, Aude Simon, Kseniia Korchagina, Mathias Rapacioli, Fernand Spiegelman. A density functional tight binding/force field approach to the interaction of molecules with rare gas clusters: Application to (C6H6)+/0Ar n clusters. Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.034301. <10.1063/1.4861431>. <hal-00935781>
  • Aude Simon, Fernand Spiegelman. Conformational dynamics and finite-temperature infrared spectra of the water octamer adsorbed on coronene. Computational and Theoretical Chemistry, 2013, 1021, pp.54-61. <10.1016/j.comptc.2013.06.023>. <hal-00868873>
  • Aude Simon, Fernand Spiegelman. Water clusters adsorbed on polycyclic aromatic hydrocarbons: Energetics and conformational dynamics. Journal of Chemical Physics, American Institute of Physics, 2013, 138 (19), pp.194309-194323. <10.1063/1.4805015>. <hal-00843526>
  • Aude Simon, Mathias Rapacioli, Joëlle Mascetti, Fernand Spiegelman. Vibrational spectroscopy and molecular dynamics of water monomers and dimers adsorbed on polycyclic aromatic hydrocarbons. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14 (19), pp.6771-6786. <10.1039/c2cp40321h>. <hal-00843516>
  • Mathias Rapacioli, Aude Simon, Léo Dontot, Fernand Spiegelman. Extensions of DFTB to investigate molecular complexes and clusters. physica status solidi (b), Wiley, 2012, 249 (2), pp.245-258. <10.1002/pssb.201100615>. <hal-00843523>
  • Mathias Rapacioli, Fernand Spiegelman, Baptiste Joalland, Aude Simon, André Mirtschink, et al.. PAH-related Very Small Grains in photodissociation regions: implications from molecular simulations. EAS Publications Series, EDP Sciences, 2011, 46, pp.223-234. <10.1051/EAS/1146024>. <hal-00843485>
  • Aude Simon, Mathias Rapacioli, Fernand Spiegelman, Christine Joblin. [FePAH]+ complexes and [FexPAHy]+ clusters in the interstellar medium: stability and spectroscopy. EAS Publications Series, EDP Sciences, 2011, 46, pp.441-446. <10.1051/EAS/1146045>. <hal-00843041>
  • Aude Simon, Mathias Rapacioli, Mathieu Lanza, Baptiste Joalland, Fernand Spiegelman. Molecular dynamics simulations on [FePAH]+ π-complexes of astrophysical interest: anharmonic infrared spectroscopy.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (8), pp.3359-3374. <10.1039/c0cp00990c>. <hal-00843048>
  • Aude Simon, Christine Joblin. The Computed Infrared Spectra of a Variety of [FePAH]+ Complexes: Mid- and Far-Infrared Features. Astrophysical Journal, American Astronomical Society, 2010, 712 (1), pp.69-77. <10.1088/0004-637X/712/1/69>. <hal-00843027>
  • Baptiste Joalland, Mathias Rapacioli, Aude Simon, Christine Joblin, Colin Marsden, et al.. Molecular Dynamics Simulations of Anharmonic Infrared Spectra of [SiPAH]+ π-Complexes. Journal of Physical Chemistry A, American Chemical Society, 2010, 114 (18), pp.5846-5854. <10.1021/jp911526n>. <hal-00843706>
  • Baptiste Joalland, Aude Simon, Colin Marsden, Christine Joblin. Signature of [SiPAH]+ pi-complexes in the interstellar medium. Astronomy and Astrophysics - A&A, EDP Sciences, 2009, 494 (3), pp.969 - 976. <10.1051/0004-6361:200810863>. <hal-00836846>
  • Aude Simon, Christine Joblin. Photodissociation of [Fe(x)(C24H12)y]+ complexes in the PIRENEA setup: iron-polycyclic aromatic hydrocarbon clusters as candidates for very small interstellar grains.. Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (17), pp.4878-88. <10.1021/jp8099785>. <hal-00843007>
  • Aude Simon, Luke Macaleese, Pierre Boissel, Philippe Maître. Towards the characterization of the mechanism of the sequential activation of four methane molecules by Ta+. International Journal of Mass Spectrometry, Elsevier, 2002, 219 (3), pp.457-473. <10.1016/S1387-3806(02)00700-5>. <hal-00676511>

Poster3 documents

  • 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, <https://astrochem2017.sciencesconf.org>. <hal-01486232>
  • 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, <https://astrolille2016.sciencesconf.org>. <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, <https://astrolille2016.sciencesconf.org>. <hal-01486276>

Chapitre d'ouvrage1 document

  • Fernand Spiegelman, Mathias Rapacioli, Aude Simon. Perspectives from Quantum Chemistry for molecules and nanograins with astrophysical Interes. Chemistry in Astrophysical Media, AstrOHP 2010, EDP Sciences, pp.06003, 2012, EPJ Web of Conferences, Vol.18, <10.1051/epjconf/20111806003>. <hal-00843034>

Communication dans un congrès4 documents

  • 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. 2017, <https://astrochem2017.sciencesconf.org>. <hal-01486230>
  • D. L. Kokkin, C. Marshall, A. Bonnamy, Christine Joblin, Aude Simon. a New Approach to Investigate PAH Derived Cations as DIB Carriers. 67th International Symposium on Molecular Spectroscopy, Jun 2012, Ohio State University, United States. pp.Abstract id. #WI04, 2012. <hal-00843495>
  • Christine Joblin, D. Kokkin, A. Bonnamy, D. Toublanc, Mathias Rapacioli, et al.. Investigating Electronic Properties of Ionized PAH Clusters. 67th International Symposium on Molecular Spectroscopy, Jul 2012, Ohio State University, United States. pp.Abstract id. #TE07, 2012. <hal-00843505>
  • Christine Joblin, O. Berné, Aude Simon, G. Mulas. Laboratory Studies of Polycyclic Aromatic Hydrocarbons: the Search for Interstellar Candidates. Henning, T; Grun, E; Steinacker, J. International Conference Cosmic Dust Near and Far, Sep 2008, Heidelberg, Germany. ASTRONOMICAL SOC PACIFIC, 390 ASHTON AVE, SAN FRANCISCO, CA 94112 USA, 414, pp.383-402, 2009, Astronomical Society of the Pacific Conference Series. <hal-00843017>

HDR1 document

  • Aude Simon. Propriétés statiques et dynamiques de complexes moléculaires : de l'expérience à la modélisation. Chimie. Université de Toulouse (Paul Sabatier), 2014. <tel-01071439>

Autre publication1 document

  • J. Montillaud, Christine Joblin, D. Toublanc, Aude Simon, P. Parneix. Can PAH clusters survive in PDRs?. The Molecular Universe, Posters from the proceedings of the 280th Symposium of the International .. 2011, pp.Poster57. <hal-00843470>