Mathias Rapacioli

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Publications

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Electron-Induced Fragmentation Dynamics of 1-Methylpyrene (<i>C<sub>17</sub>H<sub>12</sub></i>) Dications and Trications: <i>C<sub>2</sub>H$_x^{q+}$</i> Release Pathways

Eszter Dudás , Mathias Rapacioli , Patrick Moretto-Capelle , Anthony Scemama , Jean-Philippe Champeaux

Journal of Physical Chemistry A, In press, ⟨10.1021/acs.jpca.5c08076⟩

Article dans une revue hal-05518458v1
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Predicting energy-dependent transformation products of environmental contaminants: the case of ibuprofen

Grégoire Salomon , Mathias Rapacioli , J Christian Schön , Nathalie Tarrat

Physics, 2026, 8, pp.4. ⟨10.3390/physics8010004⟩

Article dans une revue hal-05368451v1
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The ARMAGNHAC database: A Ratio-based Molecular Analyzer and Generator of Numerous Hydrogenated Amorphous Carbons

Valentin Milia , Mathias Rapacioli , Christophe Zanon , Juan Cortés , Nathalie Tarrat

Journal of Physical Chemistry A, 2025, 129 (45), pp.10358-10367. ⟨10.1021/acs.jpca.5c04941⟩

Article dans une revue hal-05340323v1
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Stability of ice-embedded glycine under space ionizing radiations: a RT-TD-DFT and DFT study

Dahbia Talbi , Stella Christodoulou , Maysá Yusef Buey , Mathias Rapacioli , Tzonka Mineva

Life Sciences in Space Research, 2025, Life Sciences in Space Research, ⟨10.1016/j.lssr.2025.06.009⟩

Article dans une revue hal-05349802v1
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Temperature driven transformations of glycine molecules embedded in interstellar ice

Maysá Yusef Buey , Tzonka Mineva , Dahbia Talbi , Mathias Rapacioli

Physical Chemistry Chemical Physics, 2024, 26 (3), pp.2414-2425. ⟨10.1039/d3cp03575a⟩

Article dans une revue hal-04414704v1
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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 et al.

Science, 2024, 383 (6686), pp.988-992. ⟨10.1126/science.adh2861⟩

Article dans une revue hal-04506216v1
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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

Journal of Chemical Information and Modeling, 2024, 64 (8), pp.3290-3301. ⟨10.1021/acs.jcim.3c01981⟩

Article dans une revue hal-04517230v1
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Near-infrared absorption and radiative cooling of naphthalene dimers (C$_{10}$H$_8$)$_2^+$

Jérôme Bernard , Serge Martin , Abdulaziz Al-Mogeeth , Christine Joblin , Mingchao Ji et al.

Physical Chemistry Chemical Physics, 2024, 26 (27), pp.18571-18583. ⟨10.1039/D4CP01200C⟩

Article dans une revue hal-04621426v1
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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 , Maysá Yusef Buey , Fernand Spiegelman

Physical Chemistry Chemical Physics, 2024, 26 (3), pp.1499-1515. ⟨10.1039/D3CP02852F⟩

Article dans une revue hal-04411302v1
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PDRs4All III: JWST's NIR spectroscopic view of the Orion Bar

Els Peeters , Emilie Habart , Olivier Berné , Ameek Sidhu , Ryan Chown et al.

Astronomy & Astrophysics - A&A, 2024, 685, pp.A74. ⟨10.1051/0004-6361/202348244⟩

Article dans une revue hal-04591062v2
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DFTB approach to multiply charged Aunq+ clusters Part I. Structural and electronic properties

Nathalie Tarrat , Mathias Rapacioli , Bishal Poudel , Fernand Spiegelman

Journal of Innovative Materials in Extreme Conditions, 2024, 5 (2), pp.106

Article dans une revue hal-04736986v1
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PDRs4All. II. JWST's NIR and MIR imaging view of the Orion Nebula

Emilie Habart , Els Peeters , Olivier Berné , Boris Trahin , Amelie Canin et al.

Astronomy & Astrophysics - A&A, 2024, 685, pp.A73. ⟨10.1051/0004-6361/202346747⟩

Article dans une revue hal-04239307v1
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Probing the electronic structure and ground state symmetry of gas phase C<sub>60</sub>$^+$ via VUV photoionization and comparison with theory

Helgi Rafn Hrodmarsson , Mathias Rapacioli , Fernand Spiegelman , Gustavo Garcia , Jordy Bouwman et al.

The Journal of Chemical Physics, 2024, 160 (16), pp.164314. ⟨10.1063/5.0203004⟩

Article dans une revue hal-04610812v1
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DFTB approach to multiply charged Aunq+ clusters Part II. Energetics, ionization and fragmentation

Nathalie Tarrat , Mathias Rapacioli , Bishal Poudel , Fernand Spiegelman

Journal of Innovative Materials in Extreme Conditions, 2024, 5 (2), pp.115

Article dans une revue hal-04737008v1
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PDRs4All VIII: Mid-IR emission line inventory of the Orion Bar

Dries van de Putte , Raphael Meshaka , Boris Trahin , Emilie Habart , Els Peeters et al.

Astronomy & Astrophysics - A&A, 2024, 687, pp.A86. ⟨10.1051/0004-6361/202449295⟩

Article dans une revue hal-04537811v1
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PDRs4All - IV. An embarrassment of riches: Aromatic infrared bands in the Orion Bar

Ryan Chown , Ameek Sidhu , Els Peeters , Alexander G.G.M Tielens , Jan Cami et al.

Astronomy & Astrophysics - A&A, 2024, 685, pp.A75. ⟨10.1051/0004-6361/202346662⟩

Article dans une revue hal-04615526v2
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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

The Journal of Chemical Physics, 2023, 158 (11), pp.114308. ⟨10.1063/5.0139482⟩

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

The European Physical Journal. Special Topics, 2023, 232, pp.1975-1983. ⟨10.1140/epjs/s11734-023-00937-y⟩

Article dans une revue hal-04172615v3
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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 et al.

Physical Review A, 2023, 107 (6), pp.062808. ⟨10.1103/PhysRevA.107.062808⟩

Article dans une revue hal-04164167v1
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Electronic effects in the dissociative ionisation of pyrene clusters

Gustavo A Garcia , Léo Dontot , Mathias Rapacioli , Fernand Spiegelman , Philippe Bréchignac et al.

Physical Chemistry Chemical Physics, 2023, 25 (6), pp.4501-4510. ⟨10.1039/D2CP05679H⟩

Article dans une revue hal-04031689v1
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Low-Energy Transformation Pathways between Naphthalene Isomers

Grégoire Salomon , Nathalie Tarrat , Johann Christian Schön , Mathias Rapacioli

Molecules, 2023, 28 (15), pp.5778. ⟨10.3390/molecules28155778⟩

Article dans une revue hal-04206817v1
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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 et al.

ChemistrySelect, 2022, 7 (48), pp.e202203586. ⟨10.1002/slct.202203586⟩

Article dans une revue hal-03920181v1
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Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme

Maysá Yusef Buey , Tzonka Mineva , Mathias Rapacioli

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2022, 141 (3), pp.16. ⟨10.1007/s00214-022-02878-6⟩

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 et al.

Publications of the Astronomical Society of the Pacific, 2022, 134 (1035), pp.054301. ⟨10.1088/1538-3873/ac604c⟩

Article dans une revue hal-03693158v1
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Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene

Mathias Rapacioli , Nathalie Tarrat

Computation, 2022, 10 (3), pp.39. ⟨10.3390/computation10030039⟩

Article dans une revue hal-03681079v1
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Radiative relaxation in isolated large carbon clusters: Vibrational emission versus recurrent fluorescence

Ozan Lacinbala , Florent Calvo , Clement Dubosq , C. Falvo , Pascal Parneix et al.

The Journal of Chemical Physics, 2022, 156 (4), pp.144305. ⟨10.1063/5.0080494⟩

Article dans une revue hal-03689196v1
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Dynamical simulation of collision-induced dissociation of pyrene dimer cation

Linjie Zheng , Sébastien Zamith , Mathias Rapacioli

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (2), ⟨10.1007/s00214-020-02716-7⟩

Article dans une revue hal-03127909v1
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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

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (7), pp.85. ⟨10.1007/s00214-021-02748-7⟩

Article dans une revue hal-03368122v1

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

Journal of Molecular Spectroscopy, 2021, 382, pp.111545. ⟨10.1016/j.jms.2021.111545⟩

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

Journal of Molecular Spectroscopy, 2021, 378, pp.111466. ⟨10.1016/j.jms.2021.111466⟩

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

Physical Chemistry Chemical Physics, 2021, 23 (48), pp.27404-27416. ⟨10.1039/D1CP03228C⟩

Article dans une revue hal-03483576v1
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Hydrogenation of C 24 Carbon Clusters: Structural Diversity and Energetic Properties

Paula Pla , Clement Dubosq , Mathias Rapacioli , Evgeny Posenitskiy , Manuel Alcamí et al.

Journal of Physical Chemistry A, 2021, 125 (24), pp.5273-5288. ⟨10.1021/acs.jpca.1c02359⟩

Article dans une revue hal-03269163v1

The structure of 1,3-butadiene clusters

Julie Douady , Aude Simon , Mathias Rapacioli , F. Calvo , E. Yurtsever et al.

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (4), pp.41. ⟨10.1007/s00214-021-02742-z⟩

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 et al.

Physical Chemistry Chemical Physics, 2021, 23 (10), pp.6017-6028. ⟨10.1039/d0cp05779g⟩

Article dans une revue hal-03367300v1
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Electron Diffraction of Pyrene Nanoclusters Embedded in Superfluid Helium Droplets

Lei Lei , Yuzhong Yao , Jie Zhang , Dale Tronrud , Wei Kong et al.

Journal of Physical Chemistry Letters, 2020, 11 (3), pp.724-729. ⟨10.1021/acs.jpclett.9b03603⟩

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 et al.

The Journal of Chemical Physics, 2020, 153 (5), pp.054311. ⟨10.1063/5.0015385⟩

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 et al.

Journal of Physical Chemistry B, 2020, 124 (34), pp.7421-7432. ⟨10.1021/acs.jpcb.0c04167⟩

Article dans une revue hal-02959734v1
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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

The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2020, 74 (11), pp.216. ⟨10.1140/epjd/e2020-10081-0⟩

Article dans une revue hal-02989143v1
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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 et al.

Advances in Physics: X, 2020, 5 (1), pp.1710252. ⟨10.1080/23746149.2019.1710252⟩

Article dans une revue hal-04737151v2
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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 et al.

Astronomy & Astrophysics - A&A, 2020, 634, pp.A62. ⟨10.1051/0004-6361/201937090⟩

Article dans une revue hal-02419276v1
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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

The Journal of Chemical Physics, 2020, 152 (7), pp.074306. ⟨10.1063/1.5135369⟩

Article dans une revue hal-02491991v1
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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

Physical Chemistry Chemical Physics, 2019, 21 (45), pp.24857-24866. ⟨10.1039/C9CP03897C⟩

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 et al.

Molecular Simulation, 2019, 45 (4-5), pp.249-268. ⟨10.1080/08927022.2018.1554903⟩

Article dans une revue hal-01965494v1
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Thermal evaporation of pyrene clusters

Sébastien Zamith , Mingchao Ji , Jean-Marc L'Hermite , Christine Joblin , Léo Dontot et al.

The Journal of Chemical Physics, 2019, 151 (19), pp.194303. ⟨10.1063/1.5100264⟩

Article dans une revue hal-02375800v1
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Mapping the structural diversity of C60 carbon clusters and their infrared response

Clement Dubosq , Cyril Falvo , Florent Calvo , Mathias Rapacioli , Pascal Parneix et al.

Astronomy & Astrophysics - A&A, 2019, 625, pp.L11. ⟨10.1051/0004-6361/201834943⟩

Article dans une revue hal-02087987v2
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Structures and Energetics of Neutral and Cationic Pyrene Clusters

Léo Dontot , Fernand Spiegelman , Mathias Rapacioli

Journal of Physical Chemistry A, 2019, 123 (44), pp.9531-9543. ⟨10.1021/acs.jpca.9b07007⟩

Article dans une revue hal-02385894v1
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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

Physical Chemistry Chemical Physics, 2019, 21 (23), pp.12139-12149. ⟨10.1039/C9CP00603F⟩

Article dans une revue hal-02156273v2

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

Zeitschrift für Physikalische Chemie, 2018, 232 (9-11), pp.1583 - 1592. ⟨10.1515/zpch-2018-1136⟩

Article dans une revue hal-01872315v1

Au 147 nanoparticles: Ordered or amorphous?

Nathalie Tarrat , Mathias Rapacioli , Fernand Spiegelman

The Journal of Chemical Physics, 2018, 148 (20), pp.204308. ⟨10.1063/1.5021785⟩

Article dans une revue hal-01806660v1
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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 et al.

Physical Chemistry Chemical Physics, 2018, 20, pp.11941-11953. ⟨10.1039/C8CP01175C⟩

Article dans une revue hal-01764650v1

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

Mathias Rapacioli , Stephanie Cazaux , Nolan Foley , Aude Simon , Ronnie Hoekstra et al.

Physical Chemistry Chemical Physics, 2018, 20 (35), pp.22427-22438. ⟨10.1039/C8CP03024C⟩

Article dans une revue hal-01895787v1

Melting of the Au 20 Gold Cluster: Does Charge Matter?

Mathias Rapacioli , Nathalie Tarrat , Fernand Spiegelman

Journal of Physical Chemistry A, 2018, 122 (16), pp.4092 - 4098. ⟨10.1021/acs.jpca.7b12522⟩

Article dans une revue hal-01779774v1

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

Journal of Physics: Condensed Matter, 2018, 30 (30), pp.303001. ⟨10.1088/1361-648X/aacd6c⟩

Article dans une revue hal-01847474v1
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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 et al.

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (7), pp.106-. ⟨10.1007/s00214-018-2287-z⟩

Article dans une revue hal-01873276v1

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 et al.

Physical Chemistry Chemical Physics, 2017, 19 (40), pp.27288-27298. ⟨10.1039/C7CP04863G⟩

Article dans une revue hal-01620074v1

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

Georges Trinquier , Aude Simon , Mathias Rapacioli , Florent X. Gadéa

Molecular Astrophysics, 2017, 7, pp.27-36. ⟨10.1016/j.molap.2017.02.001⟩

Article dans une revue hal-01555922v1

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

Georges Trinquier , Aude Simon , Mathias Rapacioli , Florent X. Gadéa

Molecular Astrophysics, 2017, 7, pp. 37-59. ⟨10.1016/j.molap.2017.02.002⟩

Article dans une revue hal-01555977v1

Size Effect in the Ionization Energy of PAH Clusters

Christine Joblin , Léo Dontot , G.A. Garcia , Fernand Spiegelman , Mathias Rapacioli et al.

Journal of Physical Chemistry Letters, 2017, 8 (15), pp.3697-3702. ⟨10.1021/acs.jpclett.7b01546⟩

Article dans une revue hal-01583599v1
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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 et al.

Computational and Theoretical Chemistry, 2017, 1107, pp.102-114. ⟨10.1016/j.comptc.2017.01.022⟩

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 et al.

Journal of Physical Chemistry A, 2016, 120 (42), pp.8469-8483. ⟨10.1021/acs.jpca.6b09292⟩

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

Journal of Physical Chemistry A, 2016, 120 (45), pp.9089-9100. ⟨10.1021/acs.jpca.6b08251⟩

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

Physical Chemistry Chemical Physics, 2016, 18 (5), pp.3545-3557. ⟨10.1039/c5cp06344b⟩

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 et al.

Physical Chemistry Chemical Physics, 2015, 17 (26), pp.17079-17089. ⟨10.1039/C5CP02099A⟩

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 et al.

Journal of Physical Chemistry A, 2015, 119 (51), pp.12845-12854. ⟨10.1021/acs.jpca.5b09494⟩

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

The Journal of Chemical Physics, 2014, 140, pp.034301. ⟨10.1063/1.4861431⟩

Article dans une revue hal-00935781v1
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A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding

Anthony Scemama , Nicolas Renon , Mathias Rapacioli

Journal of Chemical Theory and Computation, 2014, 10, pp.2344-2354. ⟨10.1021/ct500115v⟩

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 et al.

Journal of Physics: Condensed Matter, 2013, 25 (47), pp.473201. ⟨10.1088/0953-8984/25/47/473201⟩

Article dans une revue hal-00984467v1
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Automatic Differentiation of the Energy within Self-consistent Tight-Binding Methods

Antonio Gamboa , Mathias Rapacioli , Fernand Spiegelman

Journal of Chemical Theory and Computation, 2013, 9 (9), pp.3900-3907. ⟨10.1021/ct400214b⟩

Article dans une revue hal-00868882v1
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Un million d'atomes en chimie quantique

Anthony Scemama , Mathias Rapacioli , Nicolas Renon

High-Performance Computing Magazine, 2013

Article dans une revue hal-01539069v1

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

Aude Simon , Mathias Rapacioli , Joëlle Mascetti , Fernand Spiegelman

Physical Chemistry Chemical Physics, 2012, 14 (19), pp.6771-6786. ⟨10.1039/c2cp40321h⟩

Article dans une revue hal-00843516v1

Extensions of DFTB to investigate molecular complexes and clusters

Mathias Rapacioli , Aude Simon , Léo Dontot , Fernand Spiegelman

physica status solidi (b), 2012, 249 (2), pp.245-258. ⟨10.1002/pssb.201100615⟩

Article dans une revue istex hal-00843523v1

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

Aude Simon , Mathias Rapacioli , Mathieu Lanza , Baptiste Joalland , Fernand Spiegelman

Physical Chemistry Chemical Physics, 2011, 13 (8), pp.3359-3374. ⟨10.1039/c0cp00990c⟩

Article dans une revue hal-00843048v1

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

Mathias Rapacioli , Fernand Spiegelman , Baptiste Joalland , Aude Simon , André Mirtschink et al.

EAS Publications Series, 2011, 46, pp.223-234. ⟨10.1051/EAS/1146024⟩

Article dans une revue hal-00843485v1
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Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction

Mathias Rapacioli , Fernand Spiegelman , Anthony Scemama , André Mirtschink

Journal of Chemical Theory and Computation, 2011, 7 (1), pp.44-55. ⟨10.1021/ct100412f⟩

Article dans une revue hal-00844617v1

[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

Molecular Dynamics Simulations of Anharmonic Infrared Spectra of [SiPAH]+ π-Complexes

Baptiste Joalland , Mathias Rapacioli , Aude Simon , Christine Joblin , Colin J. Marsden et al.

Journal of Physical Chemistry A, 2010, 114 (18), pp.5846-5854. ⟨10.1021/jp911526n⟩

Article dans une revue hal-00843706v1

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 et al.

The Journal of Chemical Physics, 2009, 130 (24), pp.244304-10. ⟨10.1063/1.3152882⟩

Article dans une revue hal-00418594v1

Modelling singly ionized coronene clusters

Mathias Rapacioli , Fernand Spiegelman

The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2009, 52 (1-3), pp.55-58. ⟨10.1140/epjd/e2008-00280-2⟩

Article dans une revue istex hal-00844588v1
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Extended Red Emission and the evolution of carbonaceous nanograins in NGC 7023

O. Berné , C. Joblin , M. Rapacioli , J. Thomas , J.-C. Cuillandre et al.

Astronomy & Astrophysics - A&A, 2008, 479, pp.L41-L44. ⟨10.1051/0004-6361:20079158⟩

Article dans une revue hal-00287745v1

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

Journal of Physical Chemistry A, 2007, 111 (16), pp.2999-3009. ⟨10.1021/jp068821z⟩

Article dans une revue istex hal-00967278v1

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 et al.

Astronomy & Astrophysics - A&A, 2007, 469, pp.575-586. ⟨10.1051/0004-6361:20066282⟩

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 et al.

VizieR Online Data Catalog, 2007, pp.J/A+A/469/575

Article dans une revue hal-02357152v1

Spectroscopy of Polycyclic Aromatic Hydrocarbons and Very Small Grains in Photodissociation Regions

M. Rapacioli , C. Joblin , P. Boissel

Astronomy & Astrophysics - A&A, 2005, 429, pp.193

Article dans une revue hal-00013411v1

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 & Astrophysics - A&A, 2005, 429 (1), pp.193-204

Article dans une revue hal-00126091v1

Stacked clusters of polycyclic aromatic hydrocarbons molecules

M. Rapacioli , F. Calvo , F. Spiegelman , C. Joblin , D.J. Wales

The Journal of Chemical Physics, 2005, A109, pp.2487

Article dans une revue hal-00013408v1

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

Chimie théorique et étude du devenir de composés organiques dans l'environnement grâce à l'outil TyPol

Fabienne Bessac , Rémi Servien , Enrique Barriuso , Carole Bedos , Bastien Belzunces et al.

International congress "Transitions 2020 - Ecological transitions in transactions and actions" - Colloque international de recherche interdisciplinaire Transitions Ecologiques en transactions et actions, Jun 2020, Toulouse, France. pp.116-118

Communication dans un congrès hal-03277856v1

Investigating Electronic Properties of Ionized PAH Clusters

Christine Joblin , D. Kokkin , A. Bonnamy , D. Toublanc , Mathias Rapacioli et al.

67th International Symposium on Molecular Spectroscopy, Jul 2012, Ohio State University, United States. pp.Abstract id. #TE07

Communication dans un congrès hal-00843505v1

Disentangling the emission of very small dust particles : from galactic PDRs to nearby galaxies

O. Berné , C. Joblin , Y. Deville , Estelle Bayet , M. Rapacioli et al.

Astronomy in the submillimeter and far infrared domains with the Herschel Space Observatory, May 2007, Les Houches, France

Communication dans un congrès hal-00289509v1

Analysis of the mid-infrared emission of very small dust particles from Spitzer IRS data using blind source separation methods

O. Berné , C. Joblin , Y. Deville , J.D. Smith , M. Rapacioli et al.

Dust from fundamental studies to astronomical observations, Apr 2006, Les Houches, France

Communication dans un congrès hal-00289505v1

Analysis of the emission of very small dust particles from Spitzer-IRS observations, using blind signal separation methods

O. Berne , C. Joblin , Y. Deville , J.~d. Smith , M. Rapacioli et al.

SF2A-2006: Semaine de l'Astrophysique Francaise, Jun 2005, paris, France. pp.221

Communication dans un congrès hal-02357154v1

Very Small Particles and Chemistry in Photodissociation Regions: from ISO to Spitzer

C. Joblin , A. Abergel , J. -P. Bernard , O. Berne , F. Boulanger et al.

Astrochemistry: Recent Successes and Current Challenges, Aug 2005, Asilomar, United States. pp.194

Communication dans un congrès hal-02357155v1
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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", 59, Springer, pp.161-167, 2023, European Conference on Laboratory Astrophysics ECLA2020, ⟨10.1007/978-3-031-29003-9_17⟩

Proceedings/Recueil des communications hal-04264289v1
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DFTB and hybrid-DFTB schemes : application to metal nanosystems, isolated and in environments

Mathias Rapacioli , Fernand Spiegelman , Nathalie Tarrat

Multiscale Dynamics Simulations, Royal Society of Chemistry, pp.144-171, 2021, Theoretical and Computational Chemistry Series, ⟨10.1039/9781839164668-00144⟩

Chapitre d'ouvrage hal-04928733v1

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
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Propriétés d'agrégats atomiques et moléculaires : Modélisation et simulation

Mathias Rapacioli

Agrégats Moléculaires et Atomiques [physics.atm-clus]. Université Paul Sabatier - Toulouse III, 2020

HDR tel-03712846v1