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Can PAH clusters survive in PDRs?

J. Montillaud , Christine Joblin , D. Toublanc , Aude Simon , P. Parneix
2011, pp.Poster57
Autre publication scientifique hal-00843470v1

Structural Characterization of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding Approach

Kseniia Korchagina , Aude Simon , Mathias Rapacioli , Fernand Spiegelman , Jérôme Cuny
Journal of Physical Chemistry A, 2016, 120 (45), pp.9089-9100. ⟨10.1021/acs.jpca.6b08251⟩
Article dans une revue hal-01418247v1
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Propriétés statiques et dynamiques de complexes moléculaires : de l'expérience à la modélisation

Aude Simon
Chimie. Université de Toulouse (Paul Sabatier), 2014
HDR tel-01071439v1

Adsorption of PAHs on interstellar ice viewed from molecular dynamic

Eric Michoulier , Céline Toubin , Aude Simon
Réunion plénière – Forum jeunes chercheurs du GdR de Spectroscopie Moléculaire SPECMO, PhLAM laboratory, May 2017, Lille, France
Communication dans un congrès hal-01525286v1

Perspectives from Quantum Chemistry for molecules and nanograins with astrophysical Interes

Fernand Spiegelman , Mathias Rapacioli , Aude Simon
Chemistry in Astrophysical Media, AstrOHP 2010, EDP Sciences, pp.06003, 2012, EPJ Web of Conferences, Vol.18, ⟨10.1051/epjconf/20111806003⟩
Chapitre d'ouvrage hal-00843034v1

Photodissociation of [Fe(x)(C24H12)y]+ complexes in the PIRENEA setup: iron-polycyclic aromatic hydrocarbon clusters as candidates for very small interstellar grains.

Aude Simon , Christine Joblin
Journal of Physical Chemistry A, 2009, 113 (17), pp.4878-88. ⟨10.1021/jp8099785⟩
Article dans une revue hal-00843007v1
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Direct Evidence of the Benzylium and Tropylium Cations as the two long-lived Isomers of C7H7+

Pavol Jusko , Aude Simon , Shreyak Banhatti , Sandra Brünken , Christine Joblin
ChemPhysChem, 2018, ⟨10.1002/cphc.201800744⟩
Article dans une revue hal-01880438v1
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Laboratory investigation of shock-induced dissociation of buckminsterfullerene and astrophysical insights

S. Chakraborty , S. Yurchenko , R. Georges , Aude Simon , O. Lacinbala , et al.
Astronomy and Astrophysics - A&A, 2024, 681, pp.A39. ⟨10.1051/0004-6361/202347035⟩
Article dans une revue hal-04431010v1
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Structural, dynamical and spectroscopic properties of atomic carbon clusters and clusters of polycyclic aromatic hydrocarbons

Mathias Rapacioli , Fernand Spiegelman , Aude Simon
European Conference on Laboratory Astrophysics (ECLA2020): "The Interplay of Dust, Ice, and Gas in Space", Sep 2021, Anacapri, Italy. pp.161-167, ⟨10.1007/978-3-031-29003-9_17⟩
Communication dans un congrès hal-04264289v1

Adsorption of PAHs on interstellar ice viewed from molecular dynamics

Eric Michoulier , Céline Toubin , Aude Simon
The Astrochemical Week COST Action CM1401, Jan 2017, Faro, Portugal
Communication dans un congrès hal-01486230v1
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Ultrafast electronic relaxations from the S3 state of pyrene

Jennifer A. Noble , Christian Aupetit , Dominique Descamps , Stephane Petit , Aude Simon , et al.
Physical Chemistry Chemical Physics, 2019, 21 (26), pp.14111-14125. ⟨10.1039/C8CP06895J⟩
Article dans une revue hal-02073683v1

Cationic Methylene–Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies

Mathias Rapacioli , Aude Simon , Charlotte C.M. Marshall , Jérôme Cuny , Damian Kokkin , et al.
Journal of Physical Chemistry A, 2015, 119 (51), pp.12845-12854. ⟨10.1021/acs.jpca.5b09494⟩
Article dans une revue hal-01252811v1

Photochemistry of water:PAH complexes and ice mixtures: the role of molecular orientation in reactivity

Jennifer A. Noble , Eric Michoulier , Christelle Aupetit , Christophe Jouvet , Céline Toubin , et al.
AstroLille 2016 - Colloque bi-annuel du programme national INSU/PCMI, Oct 2016, Lillle, France. , 2016
Poster de conférence hal-01486250v1

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

Aude Simon , Christophe Iftner , Joëlle Mascetti , Fernand Spiegelman
Journal of Physical Chemistry A, 2015, 119 (11), pp.2449-2467. ⟨10.1021/jp508533k⟩
Article dans une revue hal-01149493v1

Modeling the adsorption of polycyclic carbonated molecules on interstellar ices

Eric Michoulier , Céline Toubin , Aude Simon
7th International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC2016), Jun 2016, Le Havre, France
Communication dans un congrès hal-01655680v1

Shock-induced destruction of fullerenes and cosmic dust analogues: a laboratory perspective

Ludovic Biennier , Shubhadip Chakraborty , Robert Georges , Vijayanand Chandrasekaran , Aude Simon , et al.
CosmicPAH 2022, Sep 2022, Aarhus, Denmark
Communication dans un congrès hal-03856868v1
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Formation of the acenaphthylene cation as a common C2H2-loss fragment in dissociative ionization of the PAH isomers anthracene and phenanthrene

Shreyak Banhatti , Daniël B. Rap , Aude Simon , Héloïse Leboucher , Gabi Wenzel , et al.
Physical Chemistry Chemical Physics, 2022, 24 (44), pp.27343-27354. ⟨10.1039/D2CP03835H⟩
Article dans une revue hal-03884317v1
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Electronic excited states of benzene in interaction with water clusters: influence of structure and size

Nadia Ben Amor , Eric Michoulier , Aude Simon
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (6), pp.70. ⟨10.1007/s00214-021-02764-7⟩
Article dans une revue hal-03241186v1
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Infrared spectroscopy of the benzylium-like (and tropylium-like) isomers formed in the -H dissociative ionization of methylated PAHs

Gabi Wenzel , Aude Simon , Shreyak Banhatti , Pavol Jusko , Stephan Schlemmer , et al.
Journal of Molecular Spectroscopy, 2022, 385, ⟨10.1016/j.jms.2022.111620⟩
Article dans une revue insu-03672040v1

Modeling of the reactivity of polycyclic carbonated molecules on grains for interstellar and atmospheric chemistry

Eric Michoulier , Céline Toubin , Maurice Monnerville , Aude Simon
Next generation quantum based molecular dy-namics: challenges and perspectives, Jul 2015, Bremen, Germany.
Poster de conférence hal-01657828v1

Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons

Luiz F. L. Oliveira , Jérôme Cuny , Maxime Morinière , Léo Dontot , Aude Simon , et al.
Physical Chemistry Chemical Physics, 2015, 17 (26), pp.17079-17089. ⟨10.1039/C5CP02099A⟩
Article dans une revue hal-01169312v1
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Photochemistry of Fe:H2O Adducts in Argon Matrixes: A Combined Experimental and Theoretical Study in the Mid-IR and UV–Visible Regions

Vincent Deguin , Joëlle Mascetti , Aude Simon , Nadia Ben Amor , Christian Aupetit , et al.
Journal of Physical Chemistry A, 2018, 122 (2), pp.529-542. ⟨10.1021/acs.jpca.7b09681⟩
Article dans une revue hal-01693373v1

The Computed Infrared Spectra of a Variety of [FePAH]+ Complexes: Mid- and Far-Infrared Features

Aude Simon , Christine Joblin
The Astrophysical Journal, 2010, 712 (1), pp.69-77. ⟨10.1088/0004-637X/712/1/69⟩
Article dans une revue hal-00843027v1
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Identification of the fragment of the 1-methylpyrene cation by mid-IR spectroscopy

Pavol Jusko , Aude Simon , Gabi Wenzel , Sandra Brünken , Stephan Schlemmer , et al.
Chemical Physics Letters, 2018, 698, pp.206-210. ⟨10.1016/j.cplett.2018.03.028⟩
Article dans une revue hal-01675239v2

Theoretical description of interstellar ices from a multimethod approach

Eric Michoulier , Joelle Mascetti , Jennifer A. Noble , Céline Toubin , Aude Simon
Atelier-glaces : Les glaces astrophysiques: observations, modèles, expériences de laboratoires, Oct 2019, Paris, France
Communication dans un congrès hal-02305382v1
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Impact of Metals on (Star)Dust Chemistry: A Laboratory Astrophysics Approach

Rémi Bérard , Kremena Makasheva , Karine Demyk , Aude Simon , Dianailys Nunez-Reyes , et al.
Frontiers in Astronomy and Space Sciences, 2021, 8, pp.654879. ⟨10.3389/fspas.2021.654879⟩
Article dans une revue hal-03227179v1
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Processus physico-chimiques induits par les rayonnements ionisants dans le milieu interstellaire. L'exemple des molécules carbonées de grande taille.

Aude Simon , Emmanuel Dartois , Fernand Spiegelman
L'Actualité Chimique, 2021, La chimie sous rayonnement, 460-461, pp.34-41
Article dans une revue hal-03195166v1
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Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer

Héloïse Leboucher , Aude Simon , Mathias Rapacioli
Journal of Chemical Physics, 2023, 158 (11), pp.114308. ⟨10.1063/5.0139482⟩
Article dans une revue hal-04037323v1

Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies

Aude Simon , Mathias Rapacioli , Guillaume Rouaut , Georges Trinquier , Florent X. Gadéa
Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences (1934–1990), 2017, 375 (2092), pp.20160195. ⟨10.1098/rsta.2016.0195⟩
Article dans une revue hal-01493419v1

Contribution of the density-functional-based tight binding scheme to the description of water clusters: methods, applications and extension to bulk systems

Aude Simon , Mathias Rapacioli , Eric Michoulier , Linjie Zheng , Kseniia Korchagina , et al.
Molecular Simulation, 2019, 45 (4-5), pp.249-268. ⟨10.1080/08927022.2018.1554903⟩
Article dans une revue hal-01965494v1