A. Simon

发表

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

F. Spiegelman, J. Cuny, N. Tarrat, 2020, Advances in physics: X.

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

A. Simon, J. Lemaire, M. Heninger, 2003 .

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

A. Simon, P. Maître, L. MacAleese, 2002 .

Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics.

A. Simon, J. Mascetti, C. Toubin, 2018, Physical chemistry chemical physics : PCCP.

Gas phase infrared spectroscopy of selectively prepared ions.

A. Simon, J. Lemaire, M. Heninger, 2002, Physical review letters.

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

A. Simon, J. Lemaire, P. Maître, 2006 .

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

M. Sence, F. Gadéa, A. Simon, 2018, Theoretical Chemistry Accounts.

Quantum modeling of the optical spectra of carbon cluster structural families and relation to the interstellar extinction UV bump

E. Dartois, F. Calvo, C. Falvo, 2020, Astronomy & Astrophysics.

Impact of Metals on (Star)Dust Chemistry: A Laboratory Astrophysics Approach

C. Joblin, H. Sabbah, A. Simon, 2021, Frontiers in Astronomy and Space Sciences.

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

F. Spiegelman, A. Simon, 2013 .

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

F. Spiegelman, A. Simon, 2013, The Journal of chemical physics.

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

F. Spiegelman, A. Simon, M. Rapacioli, 2012, Physical chemistry chemical physics : PCCP.

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

F. Spiegelman, A. Simon, M. Rapacioli, 2011, Physical chemistry chemical physics : PCCP.

Thermochemistry and infrared spectroscopy of neutral and cationic iron-polycyclic aromatic hydrocarbon complexes of astrophysical interest: fundamental density functional theory studies.

C. Joblin, A. Simon, 2007, The journal of physical chemistry. A.

PAH chemistry at eV internal energies. 1. H-shifted isomers

G. Trinquier, A. Simon, M. Rapacioli, 2017, 1702.04186.

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

A. Simon, T. Mcmahon, T. McMahon, 2006 .

O. Berné, C. Joblin, J. Montillaud, 2011, PAHs and the Universe.

[FePAH]+ Complexes and [FexPAHy]+ Clusters in the Interstellar Medium: Stability and Spectroscopy

C. Joblin, F. Spiegelman, A. Simon, 2011, PAHs and the Universe.

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

C. Joblin, A. Simon, S. R. Castillo, 2017, International journal of mass spectrometry.

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

S. Cazaux, A. Simon, M. Rapacioli, 2018, Physical chemistry chemical physics : PCCP.

Perturbation of the Surface of Amorphous Solid Water by the Adsorption of Polycyclic Aromatic Hydrocarbons

A. Simon, J. Mascetti, C. Toubin, 2020, 2003.02098.

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

A. Simon, N. Ben Amor, M. Lanza, 2015, The journal of physical chemistry. A.

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

F. Spiegelman, J. Cuny, A. Simon, 2016, The journal of physical chemistry. A.

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

C. Joblin, A. Simon, P. Jusko, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

A. Simon, J. Lemaire, P. Maître, 2007, Journal of the American Chemical Society.

Ultrafast electronic relaxations from the S3 state of pyrene.

D. Descamps, S. Petit, A. Simon, 2019, Physical chemistry chemical physics : PCCP.

Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies

F. Gadéa, G. Trinquier, A. Simon, 2017, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

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

C. Joblin, A. Simon, B. Joalland, 2008, 0811.2949.

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

A. Simon, J. Lemaire, P. Maître, 2004, Journal of the American Chemical Society.

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

F. Spiegelman, I. Braud, J. Cuny, 2017, Physical chemistry chemical physics : PCCP.

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

C. Joblin, F. Spiegelman, J. Cuny, 2015, The journal of physical chemistry. A.

A Novel Approach to the Detection and Characterization of PAH Cations and PAH-Photoproducts

C. Joblin, A. Simon, D. Kokkin, 2013, Proceedings of the International Astronomical Union.

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

F. Spiegelman, A. Simon, M. Rapacioli, 2014, The Journal of chemical physics.

Extensions of DFTB to investigate molecular complexes and clusters

F. Spiegelman, L. Dontot, A. Simon, 2012 .

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

A. Simon, J. Lemaire, P. Maître, 2001 .

Perspectives from Quantum Chemistry for molecules and nanograins with astrophysical Interest

F. Spiegelman, A. Simon, M. Rapacioli, 2011 .

Electronic excited states of benzene in interaction with water clusters: influence of structure and size

A. Simon, N. Ben Amor, E. Michoulier, 2020, Theoretical Chemistry Accounts.

PAH chemistry at eV internal energies. 2. Ring alteration and dissociation

G. Trinquier, A. Simon, M. Rapacioli, 2017, 1702.03826.

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

F. Spiegelman, J. Cuny, L. Dontot, 2015, Physical chemistry chemical physics : PCCP.

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

C. Joblin, S. Schlemmer, A. Simon, 2018, Chemical physics letters.

Water Clusters in Interaction with Corannulene in a Rare Gas Matrix: Structures, Stability and IR Spectra

A. Simon, J. Mascetti, J. Noble, 2022, Photochem.

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

A. Simon, J. Mascetti, G. Rouaut, 2017, Physical chemistry chemical physics : PCCP.

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.

F. Spiegelman, A. Simon, J. Mascetti, 2015, The journal of physical chemistry. A.

National survey on the management of heart failure in individuals over 80 years of age in French geriatric care units

C. Annweiler, O. Hanon, G. Berrut, 2019, BMC Geriatrics.

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

Nick C. Polfer, C. Joblin, J. Oomens, 2008, The journal of physical chemistry. A.

THE COMPUTED INFRARED SPECTRA OF A VARIETY OF [FePAH]+ COMPLEXES: MID- AND FAR-INFRARED FEATURES

C. Joblin, A. Simon, 2010 .

Infrared spectroscopy of the benzylium-like (and tropylium-like) isomers formed in the –H dissociative ionization of methylated PAHs

C. Joblin, S. Schlemmer, A. Simon, 2022, Journal of Molecular Spectroscopy.

Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges.

J. Cuny, A. Hassanali, A. Simon, 2020, The journal of physical chemistry. B.

The structure of 1,3-butadiene clusters

F. Calvo, A. Simon, M. Rapacioli, 2020, Theoretical Chemistry Accounts.

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

A. Simon, M. Rapacioli, J. Mascetti, 2018, Physical chemistry chemical physics : PCCP.

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

C. Joblin, F. Spiegelman, A. Simon, 2010, The journal of physical chemistry. A.

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

C. Joblin, A. Simon, 2009, The journal of physical chemistry. A.

Mapping the structural diversity of C60 carbon clusters and their infrared spectra

F. Calvo, C. Falvo, A. Simon, 2019, Astronomy & Astrophysics.

Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion.

J. Cuny, A. Simon, Fernand Louisnard, 2023, The journal of physical chemistry. B.

Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study

A. Simon, N. Ben Amor, S. Konaté, 2023, Theoretical Chemistry Accounts.

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

F. Spiegelman, J. Cuny, L. Dontot, 2015, Physical chemistry chemical physics : PCCP.

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

J. Cuny, A. Simon, M. Rapacioli, 2018, Molecular Simulation.

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

A. Simon, D. Lauvergnat, P. Maître, 2001 .

Formation of the acenaphthylene cation as a common C2H2-loss fragment in dissociative ionization of the PAH isomers anthracene and phenanthrene

C. Joblin, S. Schlemmer, B. Redlich, 2022, Physical chemistry chemical physics : PCCP.

Hydrogenation of C24 Carbon Clusters: Structural Diversity and Energetic Properties.

M. Alcamí, E. Posenitskiy, A. Simon, 2021, The journal of physical chemistry. A.