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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

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

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
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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

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

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

Can PAH clusters survive in PDRs?

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

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
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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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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
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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

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

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

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

Formation of coronene:water complexes: FTIR study in argon matrices and theoretical characterisation

 Aude Simon , J.A. Noble , Guillaume Rouaut , Audrey Moudens , C. Aupetit , et al.
Physical Chemistry Chemical Physics, 2017, 19 (12), pp.8516-8529. ⟨10.1039/C6CP08559H⟩
Article dans une revue hal-01494011v1
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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

Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics

 Eric Michoulier , Jennifer A. Noble , Aude Simon , Joëlle Mascetti , Céline Toubin
Physical Chemistry Chemical Physics, 2018, 20, pp.8753-8764. ⟨10.1039/C8CP00593A⟩
Article dans une revue hal-01742363v1

A density functional tight binding/force field approach to the interaction of molecules with rare gas clusters: Application to (C6H6)+/0Ar n clusters

 Christophe Iftner , Aude Simon , Kseniia Korchagina , Mathias Rapacioli , Fernand Spiegelman
Journal of Chemical Physics, 2014, 140, pp.034301. ⟨10.1063/1.4861431⟩
Article dans une revue hal-00935781v1

a New Approach to Investigate PAH Derived Cations as DIB Carriers

 D. L. Kokkin , C. Marshall , A. Bonnamy , Christine Joblin , Aude Simon
67th International Symposium on Molecular Spectroscopy, Jun 2012, Ohio State University, United States. pp.Abstract id. #WI04
Communication dans un congrès hal-00843495v1

Water clusters adsorbed on polycyclic aromatic hydrocarbons: Energetics and conformational dynamics

 Aude Simon , Fernand Spiegelman
Journal of Chemical Physics, 2013, 138 (19), pp.194309-194323. ⟨10.1063/1.4805015⟩
Article dans une revue hal-00843526v1

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

Laboratory Studies of Polycyclic Aromatic Hydrocarbons: the Search for Interstellar Candidates

 Christine Joblin , O. Berné , Aude Simon , G. Mulas
International Conference Cosmic Dust Near and Far, Sep 2008, Heidelberg, Germany. pp.383-402
Communication dans un congrès hal-00843017v1

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

PAHs adsorbed on interstellar ice: Structures, energetics and IR spectra from a multi-method theoretical study

 Eric Michoulier , Céline Toubin , Aude Simon
256th ACS National Meeting, Aug 2018, Boston, United States
Communication dans un congrès hal-01857915v1

PAHs adsorbed on interstellar ice: a multi-method theoretical study

 Eric Michoulier , Céline Toubin , Aude Simon
AstroLille 2016 - Colloque bi-annuel du programme national INSU/PCMI, Oct 2016, Lille, France. , 2016
Poster de conférence hal-01486276v1

[FePAH]+ complexes and [FexPAHy]+ clusters in the interstellar medium: stability and spectroscopy

 Aude Simon , Mathias Rapacioli , Fernand Spiegelman , Christine Joblin
EAS Publications Series, 2011, 46, pp.441-446. ⟨10.1051/EAS/1146045⟩
Article dans une revue hal-00843041v1

Modeling the adsorption of polycyclic carbonated molecules on interstellar ices

 Eric Michoulier , Céline Toubin , Maurice Monnerville , Aude Simon
25th International Symposium on Polycyclic Aromatic Compounds, ISPAC 2015, Sep 2015, Bordeaux, France
Communication dans un congrès hal-01655659v1
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