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Mass-Metallicity Trends in Transiting Exoplanets from Atmospheric Abundances of H2O, Na, and K

Luis Welbanks , Nikku Madhusudhan , Nicole F. Allard , Ivan Hubeny , Fernand Spiegelman , et al.
14th Europlanet Science Congress 2020, 0000, à renseigner, Unknown Region. ⟨10.5194/epsc2020-168⟩
Conference papers obspm-04011678v1
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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⟩
Journal articles hal-02989143v1
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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.
Journal of Chemical Physics, 2020, 153 (5), pp.054311. ⟨10.1063/5.0015385⟩
Journal articles hal-02915964v1
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A new set of atmosphere and evolution models for cool T–Y brown dwarfs and giant exoplanets

M. W. Phillips , Pascal Tremblin , I. Baraffe , G. Chabrier , N. F. Allard , et al.
Astronomy and Astrophysics - A&A, 2020, 637, pp.A38. ⟨10.1051/0004-6361/201937381⟩
Journal articles cea-02571500v1
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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
Journal of Chemical Physics, 2020, 152 (7), pp.074306. ⟨10.1063/1.5135369⟩
Journal articles hal-02491991v1
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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⟩
Journal articles hal-02512933v1

Mass–Metallicity Trends in Transiting Exoplanets from Atmospheric Abundances of H 2 O, Na, and K

Luis Welbanks , Nikku Madhusudhan , Nicole Allard , Ivan Hubeny , Fernand Spiegelman , et al.
The Astrophysical journal letters, 2019, 887 (1), pp.L20. ⟨10.3847/2041-8213/ab5a89⟩
Journal articles hal-03013779v1
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Thermal evaporation of pyrene clusters

Sébastien Zamith , Mingchao Ji , Jean-Marc L'Hermite , Christine Joblin , Léo Dontot , et al.
Journal of Chemical Physics, 2019, 151 (19), pp.194303. ⟨10.1063/1.5100264⟩
Journal articles hal-02375800v1
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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⟩
Journal articles hal-02385894v1
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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⟩
Journal articles hal-02326863v1
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New study of the line profiles of sodium perturbed by H 2

Nicole F. Allard , Fernand Spiegelman , Thierry Leininger , P. Molliere
Astronomy and Astrophysics - A&A, 2019, 628 (A120), pp.8. ⟨10.1051/0004-6361/201935593⟩
Journal articles hal-02282079v1
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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⟩
Journal articles hal-02156273v2

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⟩
Journal articles hal-01847474v1

Au 147 nanoparticles: Ordered or amorphous?

Nathalie Tarrat , Mathias Rapacioli , Fernand Spiegelman
Journal of Chemical Physics, 2018, 148 (20), pp.204308. ⟨10.1063/1.5021785⟩
Journal articles hal-01806660v1

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⟩
Journal articles hal-01779774v1

Molecular Dynamics Study of the Collision-Induced Reaction of H with CO on Small Water Clusters

Kseniia Korchagina , Fernand Spiegelman , Jérôme Cuny
Journal of Physical Chemistry A, 2017, 121 (49), pp.9485-9494. ⟨10.1021/acs.jpca.7b09217⟩
Journal articles hal-01684045v1

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⟩
Journal articles hal-01620074v1

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⟩
Journal articles hal-01583599v1

Structure prediction of nanoclusters from global optimization techniques: Computational strategies and connection to experiments

Philippe Carbonnière , Michel Rérat , Fernand Spiegelman , Ajit J. Thakkar
Computational and Theoretical Chemistry, 2017, 1107, pp.1. ⟨10.1016/j.comptc.2017.03.007⟩
Journal articles hal-01529270v1
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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⟩
Journal articles hal-01529346v1

Blue line wings of resonance lines of potassium and sodium perturbed by molecular hydrogen and rare gases

John Kielkopf , Nicole F Allard , V. A. Alekseev , Fernand Spiegelman , G. Guillon , et al.
Journal of Physics: Conference Series, 2017, 810 (1), pp.012023. ⟨10.1088/1742-6596/810/1/012023⟩
Journal articles hal-01872847v1

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⟩
Journal articles hal-01418247v1

Structure and stability of Na+Xen clusters

M. Slama , K. Issa , F. Ben Mohamed , M. Ben El Hadj Rhouma , Fernand Spiegelman
The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2016, 70 (11), pp.242. ⟨10.1140/epjd/e2016-70147-0⟩
Journal articles hal-01418266v1

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⟩
Journal articles hal-01392312v1
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K–H 2 line shapes for the spectra of cool brown dwarfs

Nicole F. Allard , Fernand Spiegelman , J. F. Kielkopf
Astronomy and Astrophysics - A&A, 2016, 589, pp.A21. ⟨10.1051/0004-6361/201628270⟩
Journal articles hal-01339938v1

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⟩
Journal articles hal-01270665v1

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⟩
Journal articles hal-01252811v1

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⟩
Journal articles hal-01169312v1

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⟩
Journal articles hal-01149493v1

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⟩
Journal articles hal-00935781v1