List of works - Aude Simon

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

scientific article published on January 2014

Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics

article

Atomic hydrogen interactions with gas-phase coronene cations: hydrogenation versus fragmentation

scientific article published on 01 September 2018

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

scientific article published on 11 December 2015

Competition between agostic WCH2+ and HWCH+: A joint experimental and theoretical study

Conformational dynamics and finite-temperature infrared spectra of the water octamer adsorbed on coronene

Density-functional tight-binding: basic concepts and applications to molecules and clusters

scientific article published on 18 February 2020

Direct Evidence of the Benzylium and Tropylium Cations as the Two Long-Lived Isomers of C7 H7.

scientific article published on 20 September 2018

Dissociation of polycyclic aromatic hydrocarbons at high energy: MD/DFTB simulations versus collision experiments

Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies

scientific article published in April 2017

Electronic Spectroscopy of [FePAH]+ Complexes in the Region of the Diffuse Interstellar Bands: Multireference Wave Function Studies on [FeC6H6]+

scientific article published on 23 April 2015

Extensions of DFTB to investigate molecular complexes and clusters

Fingerprint vibrational spectra of protonated methyl esters of amino acids in the gas phase.

scientific article

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

scientific article

Gas Phase Infrared Spectroscopy of Selectively Prepared Ions

scientific article published in Physical Review Letters

Identification of the fragment of the 1-methylpyrene cation by mid-IR spectroscopy.

scientific article published in April 2018

Infrared multiphoton dissociation spectroscopy of gas-phase mass-selected hydrocarbon-Fe+ complexes

scientific article

Infrared spectroscopy of [XFeC24H12]+ (X = C5H5, C5(CH3)5) complexes in the gas phase: experimental and computational studies of astrophysical interest

scientific article

Investigating the importance of edge-structure in the loss of H/H2 of PAH cations: the case of dibenzopyrene isomers

scientific article published on 07 October 2017

Investigations of the clustering reactions of protonated amino acid esters by high pressure mass spectrometry and quantum chemical calculations

Mid-IR spectroscopy of protonated leucine methyl ester performed with an FTICR or a Paul type ion-trap

Molecular dynamics simulations of anharmonic infrared spectra of [SiPAH](+) pi-complexes.

scientific article published in May 2010

Molecular dynamics simulations on [FePAH]+π-complexes of astrophysical interest: anharmonic infrared spectroscopy

article

PAH-related Very Small Grains in photodissociation regions: implications from molecular simulations

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

scientific article published on 01 July 2015

Photochemistry of Fe:H2O Adducts in Argon Matrices: A Combined Experimental and Theoretical Study in the mid-IR and UV-Visible Regions.

scientific article published on 14 December 2017

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

scientific article

Signature of [SiPAH]+ π-complexes in the interstellar medium

scientific article published in Astronomy and Astrophysics

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

scientific article published on 3 November 2016

The computed infrared spectra of a variety of [FePAH]^+^ complexes: mid- and far-infrared features ⬇️

scientific article published in the Astrophysical Journal

Theoretical determination of adsorption and ionisation energies of polycyclic aromatic hydrocarbons on water ice

scientific article published on 18 April 2018

Theoretical investigation of the solid-liquid phase transition in protonated water clusters

scientific article published on 2 October 2017

Thermochemistry and Infrared Spectroscopy of Neutral and Cationic Iron−Polycyclic Aromatic Hydrocarbon Complexes of Astrophysical Interest: Fundamental Density Functional Theory Studies

scientific article published on 12 September 2007

Towards the characterization of the mechanism of the sequential activation of four methane molecules by Ta+

Ultrafast electronic relaxations from the S3 state of pyrene

scientific article published on 01 July 2019

Ultrasensitive spectroscopy of ionic reactive intermediates in the gas phase performed with the first coupling of an IR FEL with an FTICR-MS

Valence bond curve-crossing model of the 1,2-hydrogen shift in HCN and isovalent systems

article by David Lauvergnat et al published December 2001 in Chemical Physics Letters

Vibrational spectroscopy and molecular dynamics of water monomers and dimers adsorbed on polycyclic aromatic hydrocarbons

article

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

scientific article published in May 2013

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

scientific article published on 11 February 2015

List of works by Aude Simon

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

Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics

Atomic hydrogen interactions with gas-phase coronene cations: hydrogenation versus fragmentation

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

Competition between agostic WCH2+ and HWCH+: A joint experimental and theoretical study

Conformational dynamics and finite-temperature infrared spectra of the water octamer adsorbed on coronene

Density-functional tight-binding: basic concepts and applications to molecules and clusters

Direct Evidence of the Benzylium and Tropylium Cations as the Two Long-Lived Isomers of C7 H7.

Dissociation of polycyclic aromatic hydrocarbons at high energy: MD/DFTB simulations versus collision experiments

Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies

Electronic Spectroscopy of [FePAH]+ Complexes in the Region of the Diffuse Interstellar Bands: Multireference Wave Function Studies on [FeC6H6]+

Extensions of DFTB to investigate molecular complexes and clusters

Fingerprint vibrational spectra of protonated methyl esters of amino acids in the gas phase.

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

Gas Phase Infrared Spectroscopy of Selectively Prepared Ions

Identification of the fragment of the 1-methylpyrene cation by mid-IR spectroscopy.

Infrared multiphoton dissociation spectroscopy of gas-phase mass-selected hydrocarbon-Fe+ complexes

Infrared spectroscopy of [XFeC24H12]+ (X = C5H5, C5(CH3)5) complexes in the gas phase: experimental and computational studies of astrophysical interest

Investigating the importance of edge-structure in the loss of H/H2 of PAH cations: the case of dibenzopyrene isomers

Investigations of the clustering reactions of protonated amino acid esters by high pressure mass spectrometry and quantum chemical calculations

Mid-IR spectroscopy of protonated leucine methyl ester performed with an FTICR or a Paul type ion-trap

Molecular dynamics simulations of anharmonic infrared spectra of [SiPAH](+) pi-complexes.

Molecular dynamics simulations on [FePAH]+π-complexes of astrophysical interest: anharmonic infrared spectroscopy

PAH-related Very Small Grains in photodissociation regions: implications from molecular simulations

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

Photochemistry of Fe:H2O Adducts in Argon Matrices: A Combined Experimental and Theoretical Study in the mid-IR and UV-Visible Regions.

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

Signature of [SiPAH]+ π-complexes in the interstellar medium

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

The computed infrared spectra of a variety of [FePAH]^+^ complexes: mid- and far-infrared features ⬇️

Theoretical determination of adsorption and ionisation energies of polycyclic aromatic hydrocarbons on water ice

Theoretical investigation of the solid-liquid phase transition in protonated water clusters

Thermochemistry and Infrared Spectroscopy of Neutral and Cationic Iron−Polycyclic Aromatic Hydrocarbon Complexes of Astrophysical Interest: Fundamental Density Functional Theory Studies

Towards the characterization of the mechanism of the sequential activation of four methane molecules by Ta+

Ultrafast electronic relaxations from the S3 state of pyrene

Ultrasensitive spectroscopy of ionic reactive intermediates in the gas phase performed with the first coupling of an IR FEL with an FTICR-MS

Valence bond curve-crossing model of the 1,2-hydrogen shift in HCN and isovalent systems

Vibrational spectroscopy and molecular dynamics of water monomers and dimers adsorbed on polycyclic aromatic hydrocarbons

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

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

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