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Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons
Mathias Rapacioli
,
Maysa Yusef-Buey
,
Fernand Spiegelman
Article dans une revue
hal-04411302v1
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A far-ultraviolet–driven photoevaporation flow observed in a protoplanetary disk
Olivier Berné
,
Emilie Habart
,
Els Peeters
,
Ilane Schroetter
,
Amélie Canin
Article dans une revue
hal-04506216v1
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Temperature driven transformations of glycine molecules embedded in interstellar ice
Maysa Yusef-Buey
,
Tzonka Mineva
,
Dahbia Talbi
,
Mathias Rapacioli
Article dans une revue
hal-04414704v1
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Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates
Valentin Milia
,
Nathalie Tarrat
,
Christophe Zanon
,
Juan Cortés
,
Mathias Rapacioli
Article dans une revue
hal-04517230v1
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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
Article dans une revue
hal-04037323v1
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Dissipative friction dynamics within the density-functional based tight-binding scheme
Eric Michoulier
,
Didier Lemoine
,
Fernand Spiegelman
,
Sven Nave
,
Mathias Rapacioli
Article dans une revue
hal-04172615v3
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Low-Energy Transformation Pathways between Naphthalene Isomers
Grégoire Salomon
,
Nathalie Tarrat
,
Johann Christian Schön
,
Mathias Rapacioli
Article dans une revue
hal-04206817v1
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Electronic effects in the dissociative ionisation of pyrene clusters
Gustavo A Garcia
,
Léo Dontot
,
Mathias Rapacioli
,
Fernand Spiegelman
,
Philippe Bréchignac
Article dans une revue
hal-04031689v1
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Emission spectra of fullerenes: Computational evidence for blackbody-like radiation due to structural diversity and electronic similarity
Ozan Lacinbala
,
Florent Calvo
,
Cyril Falvo
,
Pascal Parneix
,
Mathias Rapacioli
Article dans une revue
hal-04164167v1
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Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme
Maysa Yusef-Buey
,
Tzonka Mineva
,
Mathias Rapacioli
Article dans une revue
hal-03628398v1
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PDRs4All: A JWST Early Release Science Program on Radiative Feedback from Massive Stars
Olivier Berné
,
Émilie Habart
,
Els Peeters
,
Alain Abergel
,
Edwin A. Bergin
Article dans une revue
hal-03693158v1
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Radiative relaxation in isolated large carbon clusters: Vibrational emission versus recurrent fluorescence
Ozan Lacinbala
,
Florent Calvo
,
Clément Dubosq
,
C. Falvo
,
Pascal Parneix
Article dans une revue
hal-03689196v1
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Accuracy of Computational Chemistry Methods to Calculate Organic Contaminant Molecular Properties
Kevin Bonnot
,
Pierre Benoit
,
Sophie Hoyau
,
Laure Mamy
,
Dominique Patureau
Article dans une revue
hal-03920181v1
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Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene
Mathias Rapacioli
,
Nathalie Tarrat
Article dans une revue
hal-03681079v1
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Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au−20
Mathias Rapacioli
,
J. Christian Schön
,
Nathalie Tarrat
Article dans une revue
hal-03368122v1
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IRMPD spectroscopy of a PAH cation using FELICE: The infrared spectrum and photodissociation of dibenzo[a,l]pyrene
Sandra D. Wiersma
,
Alessandra Candian
,
Mathias Rapacioli
,
Annemieke Petrignani
Article dans une revue
hal-03468455v1
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Anharmonic infrared spectra of thermally excited pyrene (C16H10): A combined view of DFT-based GVPT2 with AnharmonicCaOs, and approximate DFT molecular dynamics with demonNano
Shubhadip Chakraborty
,
Giacomo Mulas
,
Mathias Rapacioli
,
Christine Joblin
Article dans une revue
hal-03228099v1
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Collision-induced dissociation of protonated uracil water clusters probed by molecular dynamics simulations
Sébastien Zamith
,
Linjie Zheng
,
Jérôme Cuny
,
Jean-Marc L'Hermite
,
Mathias Rapacioli
Article dans une revue
hal-03483576v1
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The structure of 1,3-butadiene clusters
Julie Douady
,
Aude Simon
,
Mathias Rapacioli
,
F. Calvo
,
E. Yurtsever
Article dans une revue
hal-03201752v1
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Experimental and theoretical study of photo-dissociation spectroscopy of pyrene dimer radical cations stored in a compact electrostatic ion storage ring
J. Bernard
,
A. Al-Mogeeth
,
Serge Martin
,
G. Montagne
,
Christine Joblin
Article dans une revue
hal-03367300v1
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Hydrogenation of C 24 Carbon Clusters: Structural Diversity and Energetic Properties
Paula Pla
,
Clément Dubosq
,
Mathias Rapacioli
,
Evgeny Posenitskiy
,
Manuel Alcamí
Article dans une revue
hal-03269163v1
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Dynamical simulation of collision-induced dissociation of pyrene dimer cation
Linjie Zheng
,
Sébastien Zamith
,
Mathias Rapacioli
Article dans une revue
hal-03127909v1
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Electron Diffraction of Pyrene Nanoclusters Embedded in Superfluid Helium Droplets
Lei Lei
,
Yuzhong Yao
,
Jie Zhang
,
Dale Tronrud
,
Wei Kong
Article dans une revue
hal-02516776v1
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|
Threshold collision induced dissociation of pyrene cluster cations
Sébastien Zamith
,
Jean-Marc L'Hermite
,
Léo Dontot
,
Linjie Zheng
,
Mathias Rapacioli
Article dans une revue
hal-02915964v1
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Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges
Jérôme Cuny
,
Jesus C. Calatayud
,
Narjes Ansari
,
Ali A. Hassanali
,
Mathias Rapacioli
Article dans une revue
hal-02959734v1
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Quantum modeling of the optical spectra of carbon clusters structural families and relation to the interstellar extinction UV-bump
Clement Dubosq
,
F. Calvo
,
Mathias Rapacioli
,
E. Dartois
,
T. Pino
Article dans une revue
hal-02419276v1
|
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Density-functional tight-binding: basic concepts and applications to molecules and clusters
Fernand Spiegelman
,
Nathalie Tarrat
,
Jérôme Cuny
,
Léo Dontot
,
Evgeny Posenitskiy
Article dans une revue
hal-02512933v1
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|
Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge
Evgeny Posenitskiy
,
Mathias Rapacioli
,
Didier Lemoine
,
Fernand Spiegelman
Article dans une revue
hal-02491991v1
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Dependence upon charge of the vibrational spectra of small Polycyclic Aromatic Hydrocarbon clusters: the example of pyrene
Léo Dontot
,
Fernand Spiegelman
,
Sébastien Zamith
,
Mathias Rapacioli
Article dans une revue
hal-02989143v1
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Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases
Mathias Rapacioli
,
Fernand Spiegelman
,
Nathalie Tarrat
Article dans une revue
hal-02326863v1
|
|
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
Article dans une revue
hal-01965494v1
|
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Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes
Evgeny Posenitskiy
,
Mathias Rapacioli
,
Bruno Lepetit
,
Didier Lemoine
,
Fernand Spiegelman
Article dans une revue
hal-02156273v2
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Thermal evaporation of pyrene clusters
Sébastien Zamith
,
Mingchao Ji
,
Jean-Marc L'Hermite
,
Christine Joblin
,
Léo Dontot
Article dans une revue
hal-02375800v1
|
|
Mapping the structural diversity of C60 carbon clusters and their infrared response
Clement Dubosq
,
Cyril Falvo
,
Florent Calvo
,
Mathias Rapacioli
,
Pascal Parneix
Article dans une revue
hal-02087987v2
|
|
Structures and Energetics of Neutral and Cationic Pyrene Clusters
Léo Dontot
,
Fernand Spiegelman
,
Mathias Rapacioli
Article dans une revue
hal-02385894v1
|
|
Au 147 nanoparticles: Ordered or amorphous?
Nathalie Tarrat
,
Mathias Rapacioli
,
Fernand Spiegelman
Article dans une revue
hal-01806660v1
|
|
Theoretical determination of adsorption and ionisation energies of polycyclic aromatic hydrocarbons on water ice
Eric Michoulier
,
Nadia Ben Amor
,
Mathias Rapacioli
,
Jennifer Anna Noble
,
Joëlle Mascetti
Article dans une revue
hal-01764650v1
|
|
Melting of the Au 20 Gold Cluster: Does Charge Matter?
Mathias Rapacioli
,
Nathalie Tarrat
,
Fernand Spiegelman
Article dans une revue
hal-01779774v1
|
|
Atomic hydrogen interactions with gas-phase coronene cations: hydrogenation versus fragmentation
Mathias Rapacioli
,
Stephanie Cazaux
,
Nolan Foley
,
Aude Simon
,
Ronnie Hoekstra
Article dans une revue
hal-01895787v1
|
|
Surface-Charge Dependent Orientation of Water at the Interface of a Gold Electrode: A Cluster Study
Gianluca Fazio
,
Gotthard Seifert
,
Mathias Rapacioli
,
Nathalie Tarrat
,
Jan-Ole Joswig
Article dans une revue
hal-01872315v1
|
|
Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold
Jérôme Cuny
,
Nathalie Tarrat
,
Fernand Spiegelman
,
Arthur Huguenot
,
Mathias Rapacioli
Article dans une revue
hal-01847474v1
|
|
Dissociation of polycyclic aromatic hydrocarbons at high energy: MD/DFTB simulations versus collision experiments
Aude Simon
,
Jean-Philippe Champeaux
,
Mathias Rapacioli
,
Patrick Moretto-Capelle
,
Florent X. Gadéa
Article dans une revue
hal-01873276v1
|
|
Size Effect in the Ionization Energy of PAH Clusters
Christine Joblin
,
Léo Dontot
,
G.A. Garcia
,
Fernand Spiegelman
,
Mathias Rapacioli
Article dans une revue
hal-01583599v1
|
|
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
|
|
Theoretical investigation of the solid–liquid phase transition in protonated water clusters
Kseniia Korchagina
,
Aude Simon
,
Mathias Rapacioli
,
Fernand Spiegelman
,
Jean-Marc L'Hermite
Article dans une revue
hal-01620074v1
|
|
PAH chemistry at eV internal energies. 2. Ring alteration and dissociation
Georges Trinquier
,
Aude Simon
,
Mathias Rapacioli
,
Florent X. Gadéa
Article dans une revue
hal-01555977v1
|
|
PAH chemistry at eV internal energies. 1. H-shifted isomers
Georges Trinquier
,
Aude Simon
,
Mathias Rapacioli
,
Florent X. Gadéa
Article dans une revue
hal-01555922v1
|
|
Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level
Nathalie Tarrat
,
Mathias Rapacioli
,
Jérôme Cuny
,
Joseph Morillo
,
Jean-Louis Heully
Article dans une revue
hal-01529346v1
|
|
Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk
Luiz F.L. Oliveira
,
Nathalie Tarrat
,
Jérôme Cuny
,
Joseph Morillo
,
Didier Lemoine
Article dans une revue
hal-01392312v1
|
|
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
Article dans une revue
hal-01418247v1
|
|
An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters
Léo Dontot
,
Nicolas Suaud
,
Mathias Rapacioli
,
Fernand Spiegelman
Article dans une revue
hal-01270665v1
|
|
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
Article dans une revue
hal-01169312v1
|
|
Cationic Methylene–Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies
Mathias Rapacioli
,
Aude Simon
,
Charlotte C.M. Marshall
,
Jérôme Cuny
,
Damian Kokkin
Article dans une revue
hal-01252811v1
|
|
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
Article dans une revue
hal-00935781v1
|
|
A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding
Anthony Scemama
,
Nicolas Renon
,
Mathias Rapacioli
Article dans une revue
hal-00992187v1
|
|
Quantifying charge transfer energies at donor-acceptor interfaces in small-molecule solar cells with constrained DFTB and spectroscopic methods
Reinhard Scholz
,
Regina Luschtinetz
,
Gotthard Seifert
,
Till Jägeler-Hoheisel
,
Christian Körner
Article dans une revue
hal-00984467v1
|
|
Un million d'atomes en chimie quantique
Anthony Scemama
,
Mathias Rapacioli
,
Nicolas Renon
High-Performance Computing Magazine, 2013
Article dans une revue
hal-01539069v1
|
|
Automatic Differentiation of the Energy within Self-consistent Tight-Binding Methods
Antonio Gamboa
,
Mathias Rapacioli
,
Fernand Spiegelman
Article dans une revue
hal-00868882v1
|
|
Vibrational spectroscopy and molecular dynamics of water monomers and dimers adsorbed on polycyclic aromatic hydrocarbons
Aude Simon
,
Mathias Rapacioli
,
Joëlle Mascetti
,
Fernand Spiegelman
Article dans une revue
hal-00843516v1
|
|
Extensions of DFTB to investigate molecular complexes and clusters
Mathias Rapacioli
,
Aude Simon
,
Léo Dontot
,
Fernand Spiegelman
Article dans une revue
hal-00843523v1
|
|
[FePAH]+ complexes and [FexPAHy]+ clusters in the interstellar medium: stability and spectroscopy
Aude Simon
,
Mathias Rapacioli
,
Fernand Spiegelman
,
Christine Joblin
Article dans une revue
hal-00843041v1
|
|
PAH-related Very Small Grains in photodissociation regions: implications from molecular simulations
Mathias Rapacioli
,
Fernand Spiegelman
,
Baptiste Joalland
,
Aude Simon
,
André Mirtschink
Article dans une revue
hal-00843485v1
|
|
Molecular dynamics simulations on [FePAH]+ π-complexes of astrophysical interest: anharmonic infrared spectroscopy.
Aude Simon
,
Mathias Rapacioli
,
Mathieu Lanza
,
Baptiste Joalland
,
Fernand Spiegelman
Article dans une revue
hal-00843048v1
|
|
Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction
Mathias Rapacioli
,
Fernand Spiegelman
,
Anthony Scemama
,
André Mirtschink
Article dans une revue
hal-00844617v1
|
|
Molecular Dynamics Simulations of Anharmonic Infrared Spectra of [SiPAH]+ π-Complexes
Baptiste Joalland
,
Mathias Rapacioli
,
Aude Simon
,
Christine Joblin
,
Colin J. Marsden
Article dans une revue
hal-00843706v1
|
|
Modelling singly ionized coronene clusters
Mathias Rapacioli
,
Fernand Spiegelman
Article dans une revue
hal-00844588v1
|
|
Correction for dispersion and coulombic interactions in molecular clusters with density-functional derived methods : Application to polycyclic aromatic hydrocarbon
Mathias Rapacioli
,
Fernand Spiegelman
,
Dahbia Talbi
,
Tzonka Mineva
,
Annick Goursot
Article dans une revue
hal-00418594v1
|
|
Extended Red Emission and the evolution of carbonaceous nanograins in NGC 7023
O. Berné
,
C. Joblin
,
M. Rapacioli
,
J. Thomas
,
J.-C. Cuillandre
Article dans une revue
hal-00287745v1
|
|
Analysis of the emission of very small dust particles from Spitzer spectro-imagery data using blind signal separation methods
O. Berné
,
C. Joblin
,
Y. Deville
,
J. D. Smith
,
M. Rapacioli
Article dans une revue
hal-00287344v1
|
|
VizieR Online Data Catalog: Spitzer mid-IR spectra of 3 molecular clouds (Berne+, 2007)
O. Berne
,
C. Joblin
,
Y. Deville
,
J.~d. Smith
,
M. Rapacioli
VizieR Online Data Catalog, 2007, pp.J/A+A/469/575
Article dans une revue
hal-02357152v1
|
|
Vibrations and Thermodynamics of Clusters of Polycyclic Aromatic Hydrocarbon Molecules: The Role of Internal Modes
Mathias Rapacioli
,
Florent Calvo
,
Christine Joblin
,
Pascal Parneix
,
Fernand Spiegelman
Article dans une revue
hal-00967278v1
|
|
Stacked clusters of polycyclic aromatic hydrocarbons molecules
M. Rapacioli
,
F. Calvo
,
F. Spiegelman
,
C. Joblin
,
D.J. Wales
Journal of Chemical Physics, 2005, A109, pp.2487
Article dans une revue
hal-00013408v1
|
|
Spectroscopy of Polycyclic Aromatic Hydrocarbons and Very Small Grains in Photodissociation Regions
M. Rapacioli
,
C. Joblin
,
P. Boissel
Astronomy and Astrophysics - A&A, 2005, 429, pp.193
Article dans une revue
hal-00013411v1
|
|
Stacked clusters of polycyclic aromatic hydrocarbon molecules
M. Rapacioli
,
Florent Calvo
,
Fernand Spiegelman
,
C. Joblin
,
D. J. Wales
Journal of Physical Chemistry A, 2005, 109, pp.2487-2497
Article dans une revue
hal-00122363v1
|
|
Spectroscopy of polycyclic aromatic hydrocarbons and very small grains in photodissociation regions Astron. & Astrophys., 429 (1), 193-204
M. Rapacioli
,
C. Joblin
,
P. Boissel
Astronomy and Astrophysics - A&A, 2005, 429 (1), pp.193-204
Article dans une revue
hal-00126091v1
|