Céline Léonard

111
Documents

Publications

Publications

Theoretical study of the non-covalent functionalization of carbon nanotubes for NO and CO detection

Mohamed Bensifia , Fatima Bouanis , Céline Léonard
Computational Condensed Matter, 2025, 42, pp.e00998. ⟨10.1016/j.cocom.2024.e00998⟩
Article dans une revue hal-04856185 v1
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Effect of film thickness and temperature on condensation and momentum accommodation at the liquid–vapor methane interphase in contact with a quartz substrate

Gbocho Gilles Soboh , Quy-Dong To , Irina Graur , Frédéric Topin , Vincent Monchiet et al.
International Journal of Thermal Sciences, 2024, 196, pp.108739. ⟨10.1016/j.ijthermalsci.2023.108739⟩
Article dans une revue hal-04263770 v1

Molecular Dynamics Study of the Formation of Porous Films by Room-Temperature Physical Vapor Deposition of Silica

Nikita Shcheblanov , Céline Léonard , Quy-Dong To , Mikhail Povarnitsyn , Anaël Lemaître
Journal of Physical Chemistry C, 2024, ⟨10.1021/acs.jpcc.4c02198⟩
Article dans une revue hal-04722018 v1

Liquid-phase shear exfoliation of graphite and its application as corrosion protection coating on aluminum substrate

Inass El Hajj , Barbara Laïk , Adama Gassama , Mohamed Bensifia , Kassiogé Dembélé et al.
Surface and Coatings Technology, 2024, 494 (2), pp.131412. ⟨10.1016/j.surfcoat.2024.131412⟩
Article dans une revue hal-04726308 v1
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Short-Range to Long-Range Ni/Mn Order in LiMn 2– x Ni x O 4 (0.38 ≤ x ≤ 0.50) Positive Electrode Materials: A Gradual Temperature-Driven Sublattice Disorder through Antiphase Boundary Defects

Nicolas Emery , Ankush Bhatia , Yanis Ghaleb , Alexander Mitrushchenkov , Céline Léonard et al.
Chemistry of Materials, 2022, 34 (7), pp.3152-3167. ⟨10.1021/acs.chemmater.1c04281⟩
Article dans une revue hal-03639263 v1
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Wet-Chemical Noncovalent Functionalization of CVD Graphene: Molecular Doping and Its Effect on Electrolyte-Gated Graphene Field-Effect Transistor Characteristics

Mbaye Dieng , Mohamed Bensifia , Jérôme Borme , Ileana Florea , Catarina Abreu et al.
Journal of Physical Chemistry C, 2022, 126 (9), pp.4522-4533. ⟨10.1021/acs.jpcc.1c10737⟩
Article dans une revue hal-03871463 v1
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Imidazole Functionalized Graphene and Carbon Nanotubes for CO2 detection

Mohamed Bensifia , Fatima Bouanis , Céline Léonard
Journal of Molecular Structure, 2022, 1259, pp.132719. ⟨10.1016/j.molstruc.2022.132719⟩
Article dans une revue hal-03605420 v1
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Non-covalent functionalization of single walled carbon nanotubes with Fe-/co-porphyrin and Co-phthalocyanine for field-effect transistor applications

Fatima Bouanis , Mohamed Bensifia , Ileana Florea , Samia Mahouche-Chergui , Benjamin Carbonnier et al.
Organic Electronics, 2021, 96, pp.106212. ⟨10.1016/j.orgel.2021.106212⟩
Article dans une revue hal-03257663 v1
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Raw and processed data used in non-covalent functionalization of single walled carbon nanotubes with Co-porphyrin and Co-phthalocyanine and its effect on field-effect transistor characteristics

Fatima Z Bouanis , Mohamed Bensifia , Ileana Florea , Samia Mahouche-Chergui , Benjamin Carbonnier et al.
Data in Brief, 2021, 38, pp.107366. ⟨10.1016/j.dib.2021.107366⟩
Article dans une revue hal-03419552 v1

Oxidation of Silver Cyanide Ag(CN) 2 – by the OH Radical: From Ab Initio Calculation to Molecular Simulation and to Experiment

Céline Léonard , Frédéric Le Quéré , Daniel Adjei , Sergey Denisov , Mehran Mostafavi et al.
Journal of Physical Chemistry A, 2020, 124 (51), pp.10787-10798. ⟨10.1021/acs.jpca.0c08038⟩
Article dans une revue hal-03115112 v1
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Détection et suivi de petites molécules polluantes dans l’air ambiant

Fatima Bouanis , Benjamin Carbonnier , Daniel Grande , Samia Mahouche-Chergui , Mohamed Bensifia et al.
L'Actualité Chimique, 2020, 453, pp.25-30
Article dans une revue hal-02878126 v1
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Prediction of thermal conductance and friction coefficients at solid-gas interface from statistical learning of collisions

Meng Liao , Quy-Dong To , Céline Léonard , Wenlu Yang
Physical Review E , 2018
Article dans une revue hal-01873261 v1
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Non-parametric wall model and methods of identifying boundary conditions for moments in gas flow equations

Meng Liao , Quy-Dong To , Céline Léonard , Vincent Monchiet
Physics of Fluids, 2018, 30, pp.032008. ⟨10.1063/1.5016278⟩
Article dans une revue hal-01742162 v1

Helium and argon interactions with gold surfaces: Ab initio-assisted determination of the He-Au pairwise potential. Application to accommodation coefficients determination

Meng Liao , Romain Grenier , Quy-Dong To , María Pilar de Lara-Castells , Céline Léonard
Journal of Physical Chemistry C, 2018, 122 (26), pp.14606-14614. ⟨10.1021/acs.jpcc.8b03555⟩
Article dans une revue hal-01811474 v1
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Strain-induced friction anisotropy between graphene and molecular liquids

Liao Meng , Quy-Dong To , Céline Léonard , Vincent Monchiet , van Hoang Vo
The Journal of Chemical Physics, 2017, 146 (1), ⟨10.1063/1.4973384⟩
Article dans une revue hal-01417931 v1

Different timescales in the dissociation dynamics of core-excited CF4 by two internal clocks

H. Iwayama , C. Léonard , F. Le Quéré , S. Carniato , R. Guillemin et al.
Physical Review Letters, 2017, 119, pp.203203
Article dans une revue hal-01539204 v1

Tuning the band gap and optical spectra of silicon-doped graphene: Many-body effects and excitonic states

Masoud Shahrokhi , Céline Léonard
Journal of Alloys and Compounds, 2017, 693, pp.1185-1196. ⟨10.1016/j.jallcom.2016.10.101⟩
Article dans une revue hal-01382044 v1

Rovibrational energy levels of the F-(H2O) and F-(D2O) complexes

Janos Sarka , David Lauvergnat , Vincent Brites , Attila G. Császár , Céline Léonard
Physical Chemistry Chemical Physics, 2016, 18, pp.17678 - 17690. ⟨10.1039/C6CP02874H⟩
Article dans une revue hal-01328187 v1

Quasi-particle energies and optical excitations of wurtzite BeO and its nanosheet

Masoud Shahrokhi , Céline Léonard
Journal of Alloys and Compounds, 2016, 682 (15), pp.254-262. ⟨10.1016/j.jallcom.2016.04.288⟩
Article dans une revue hal-01308725 v1

Argon Interaction with Gold Surfaces: Ab Initio-Assisted Determination of Pair Ar-Au Potentials for Molecular Dynamics Simulations

Romain Grenier , Quy-Dong To , María Pilar De Lara-Castells , Céline Léonard
Journal of Physical Chemistry A, 2015, 119 (26), pp.6897-6908. ⟨10.1021/acs.jpca.5b03769⟩
Article dans une revue hal-01236658 v1

Multiscale study of gas slip flows in nanochannels

Quy-Dong To , Thanh Tung Pham , V. Brites , Céline Léonard , Guy Lauriat
Journal of Heat Transfer, 2015, 137 (9), pp.091002. ⟨10.1115/1.4030205⟩
Article dans une revue hal-01066863 v1

Boundary conditions for gas flow problems from anisotropic scattering kernels

Quy-Dong To , Van-Huyen Vu , Guy Lauriat , Céline Léonard
Journal of Mathematical Physics, 2015, 56 (10), pp.103101. ⟨10.1063/1.4933223⟩
Article dans une revue hal-01236663 v1

Ab initio investigations on the CaO<sup>2+</sup> dication

V. Brites , Frédéric Le Quéré , Céline Léonard
Computational and Theoretical Chemistry, 2015, 1052, pp.1-5. ⟨10.1016/j.comptc.2014.11.009⟩
Article dans une revue hal-01087358 v1

Free-path distribution and Knudsen-layer modeling for gaseous flows in the transition regime

Quy-Dong To , Céline Léonard , Guy Lauriat
Physical Review Online Archive (PROLA), 2015, 91 (2), pp.023015. ⟨10.1103/PhysRevE.91.023015⟩
Article dans une revue hal-01136333 v1

Simulation of of the Ã<sup>2</sup>Σ+–X̃<sup>2</sup>Π absorption and emission spectra of the SiCCl radical

Alexander Mitrushchenkov , V. Brites , Céline Léonard
Molecular Physics, 2015, 113 (13-14), pp.1695-1703. ⟨10.1080/00268976.2015.1005707⟩
Article dans une revue hal-01178828 v1

Ab initio ro-vibronic spectroscopy of SiCCl (X̃<sup>2</sup>Π)

V. Brites , Alexander Mitrushchenkov , K. A. Peterson , Céline Léonard
The Journal of Chemical Physics, 2014, 141, pp.034305. ⟨10.1063/1.4889933⟩
Article dans une revue hal-01064533 v1

La modélisation des vibrations des molécules: Enjeux et applications

Céline Léonard , Philippe Carbonnière , V. Boudon , T. Gabard , D. Talbi
L'Actualité Chimique, 2014, pp.49
Article dans une revue hal-00984394 v1

Study of the X<sup>2</sup>Π State of the SiCN/SiNC Renner-Teller System

V. Brites , Alexander Mitrushchenkov , Céline Léonard
The Journal of Chemical Physics, 2013, 138 (10), pp.104311. ⟨10.1063/1.4794050⟩
Article dans une revue hal-00790174 v1

Influence of the Pairwise Potential on the Tangential Momentum Accommodation Coefficient: a Multi-Scale Study applied to the Argon on Pt(111) System

Céline Léonard , V. Brites , T. Tung Pham , Quy-Dong To , Guy Lauriat
The European Physical Journal B: Condensed Matter and Complex Systems, 2013, 86 (4), pp.164. ⟨10.1140/epjb/e2013-30809-9⟩
Article dans une revue istex hal-00787400 v1

Rovibrational energies of B<sub>2</sub>H<sub>2</sub>(X<sup>3</sup>Σ<sup>-</sup><sub>g</sub>) from an explicitly correlated potential energy surface

V. Brites , Céline Léonard
Computational and Theoretical Chemistry, 2013, 1025, pp.24-29. ⟨10.1016/j.comptc.2013.09.027⟩
Article dans une revue istex hal-00872470 v1

Theoretical Investigations on CaO Ions: Vibronic States and Photoelectron Spectroscopy

H. Khalil , Frédéric Le Quéré , Céline Léonard , V. Brites
Journal of Physical Chemistry A, 2013, 117 (44), pp.11254-11260. ⟨10.1021/jp407811c⟩
Article dans une revue hal-00875353 v1

Tensorial slip theory for gas flows and comparison with molecular dynamics simulations using anisotropic gas-wall collision mechanism

T. Tung Pham , Quy-Dong To , Guy Lauriat , Céline Léonard
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2013, 87 (5), pp.053012
Article dans une revue hal-00820059 v1

CCSD(T)-F12 investigations on HBNH and its isotopologues

V. Brites , Céline Léonard
International Journal of Quantum Chemistry, 2012, 112 (9), pp.2051-2061. ⟨10.1002/qua.23061⟩
Article dans une revue istex hal-00692604 v1

Molecular dynamics simulations of pressure-driven flows and comparison with acceleration-driven flows

Quy-Dong To , T. Tung Pham , Guy Lauriat , Céline Léonard
Advances in Mechanical Engineering, 2012, pp.580763. ⟨10.1155/2012/580763⟩
Article dans une revue hal-00714830 v1

Theoretical study of the predissociation of the A2Π State of ZnF including quasi-diabatisation of the spin-orbit coupling.

Céline Léonard , Frédéric Le Quéré
The Journal of Chemical Physics, 2012, 137 (16), pp.164318. ⟨10.1063/1.4762444⟩
Article dans une revue hal-00743774 v1

Electronic states and rovibrational spectroscopy of the HAlF+ and HAlCl+ cations

V. Brites , Céline Léonard
Computational and Theoretical Chemistry, 2012, 997 (--), pp.19-24. ⟨10.1016/j.comptc.2012.07.028⟩
Article dans une revue istex hal-00731522 v1

Electronic states, potential energy surface, and theoretical spectroscopy of Be2H2

V. Brites , Céline Léonard
Journal of Physical Chemistry A, 2012, 116 (38), pp.9484-9489. ⟨10.1021/jp307531f⟩
Article dans une revue hal-00731524 v1
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Effects of surface morphology and anisotropy on the tangential momentum accommodation coefficient between Pt(100) and Ar

T. Tung Pham , Quy-Dong To , Guy Lauriat , Céline Léonard , V. H. Vo
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2012, 86 (5), pp.051201
Article dans une revue hal-00749278 v1

Theoretical Study of the Rovibronic States of CaO

H. Khalil , Frédéric Le Quéré , V. Brites , Céline Léonard
Journal of Molecular Spectroscopy, 2012, 271 (1), pp.1-9. ⟨10.1016/j.jms.2011.10.004⟩
Article dans une revue istex hal-00692707 v1

Ab initio study of the low-lying electronic states of the CaO molecule

H. Khalil , V. Brites , Frédéric Le Quéré , Céline Léonard
Chemical Physics, 2011, 386 (1-3), pp.50-55. ⟨10.1016/j.chemphys.2011.05.023⟩
Article dans une revue istex hal-00692838 v1

Mg2H2: New insight on the Mg-Mg bonding and spectroscopic study

V. Brites , Marie Guitou , Céline Léonard
The Journal of Chemical Physics, 2011, 134, pp.054314. ⟨10.1063/1.3533962⟩
Article dans une revue hal-00692879 v1

Theoretical spectroscopy of the HNCl- anion

V. Brites , Céline Léonard
Molecular Physics, 2011, 109 (22), pp.2655-2662. ⟨10.1080/00268976.2011.628343⟩
Article dans une revue hal-00692881 v1
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A slip model for micro/nano gas flows induced by body forces

Quy-Dong To , C. Bercegeay , Guy Lauriat , Céline Léonard , Guy Bonnet
Microfluidics and Nanofluidics, 2010, 8 (3), pp.417-422. ⟨10.1007/s10404-009-0532-4⟩
Article dans une revue hal-00714817 v1

New study of the stability and of the spectroscopy of the molecular anions NCO- and CNO

Céline Léonard , H. Gritli , Gilberte Chambaud
The Journal of Chemical Physics, 2010, 133 (12), pp.124318. ⟨10.1063/1.3483463⟩
Article dans une revue hal-00692884 v1

New variational method for the ab initio study in valence coordinates of the Renner-Teller effect in tetra-atomic systems

L. Jutier , Céline Léonard
Journal of Chemical Theory and Computation, 2010, 6 (5), pp.1565-1579. ⟨10.1021/ct100071d⟩
Article dans une revue hal-00692868 v1

Renner-Teller effect in linear tetra-atomic molecules. II. Rovibronic levels analysis of the X2Πu electronic state of HCCH+

L. Jutier , Céline Léonard , Fabien Gatti
The Journal of Chemical Physics, 2009, 130 (13), pp.134302. ⟨10.1063/1.3089356⟩
Article dans une revue hal-00716141 v1

Renner-Teller effect in linear tetra-atomic molecules. I. Variational method including couplings between all degrees of freedom on six-dimensional potential energy surfaces

L. Jutier , Céline Léonard , Fabien Gatti
The Journal of Chemical Physics, 2009, 130 (13), pp.134301. ⟨10.1063/1.3089354⟩
Article dans une revue hal-00716139 v1

Ab initio study of HZnF

S. Hayashi , Céline Léonard , Gilberte Chambaud
Journal of Physical Chemistry A, 2009, 113 (52), pp.14615-14624. ⟨10.1021/jp9043607⟩
Article dans une revue hal-00711197 v1

Ab initio study of the low lying electronic states of ZnF and ZnF−

S. Hayashi , Céline Léonard , Gilberte Chambaud
The Journal of Chemical Physics, 2008, 129 (4), pp.044313. ⟨10.1063/1.2960585⟩
Article dans une revue hal-00720221 v1

Theoretical investigation of intramolecular vibrational energy redistribution in HFCO and DFCO induced by an external field

Gauthier Pasin , Christophe Iung , Fabien Gatti , Falk Richter , Céline Léonard et al.
The Journal of Chemical Physics, 2008, 129 (14), pp.144304. ⟨10.1063/1.2991411⟩
Article dans une revue hal-00828685 v1

Radiative transition probabilities in the X2Πg state of CO2+

Céline Léonard , M. Diehr , P. Rosmus , W. C. Maguire
Journal of Quantitative Spectroscopy and Radiative Transfer, 2008, 109 (4), pp.535-548. ⟨10.1016/j.jqsrt.2007.07.011⟩
Article dans une revue istex hal-00693582 v1

Ab initio study of the first excited state A2Σ+ and of the transition A2Σ+ - X2Π of CNO

Céline Léonard , Gilberte Chambaud
Chemical Physics Letters, 2008, 458 (1-3), pp.24-28. ⟨10.1016/j.cplett.2008.04.061⟩
Article dans une revue istex hal-00720228 v1
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Ab initio study of the C2O+ cation

Laurent Jutier , Céline Léonard
Molecular Physics, 2007, 105 (09), pp.1105-1114. ⟨10.1080/00268970601181556⟩
Article dans une revue hal-00513078 v1

Spectroscopic properties of trichlorofluoromethane CCl(3)F calculated by density functional theory

O. A. von Lilienfeld , Céline Léonard , N. C. Handy , S. Carter , M. Willeke et al.
Physical Chemistry Chemical Physics, 2007, 9 (36), pp.5027--5035. ⟨10.1039/b704995a⟩
Article dans une revue istex hal-00693510 v1

Ab initio study of the spin-orbit coupling between the A and b3Πu electronic states of Na2

S. Soorkia , Frédéric Le Quéré , Céline Léonard , D. Figgen
Molecular Physics, 2007, 105 (9), pp.1095 - 1104. ⟨10.1080/00268970601161574⟩
Article dans une revue hal-00174382 v1
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Time-dependent wave packet study on trans-cis isomerization of HONO driven by an external field

Falk Richter , Fabien Gatti , Céline Léonard , Frederic Le Quere , Hans-Dieter Meyer
The Journal of Chemical Physics, 2007, 127, pp.164315. ⟨10.1063/1.2784553⟩
Article dans une revue hal-00184763 v1

Ab initio study of the spectroscopy of the X-2 Pi electronic ground states of CNO and NCO

Céline Léonard , H. Gritli , Gilberte Chambaud
Journal of Molecular Spectroscopy, 2007, 243 (1), pp.90--98. ⟨10.1016/j.jms.2007.04.005⟩
Article dans une revue istex hal-00693617 v1

Ab initio study of the C2O+ cation

L. Jutier , Céline Léonard
Molecular Physics, 2007, 105 (9--10), pp.1105--1114. ⟨10.1080/00268970601181556⟩
Article dans une revue hal-00720588 v1
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Ab initio study of the spin-orbit coupling between the A<sup>1</sup>Σ<sup> +</sup><sub>u</sub> and b <sup>3</sup>Π<sub>u </sub>electronic states of Na<sub>2</sub>

Satchin Soorkia , Frederic Le Quere , Céline Léonard , Detlev Figgen
Molecular Physics, 2007, 105 (09), pp.1095-1104. ⟨10.1080/00268970601161574⟩
Article dans une revue hal-00513072 v1

Calculation and selective population of vibrational levels with the Multiconfiguration Time-Dependent Hartree (MCTDH) algorithm

Hans-Dieter Meyer , Frédéric Le Quéré , Céline Léonard , Fabien Gatti
Chemical Physics, 2006, 329, pp.179. ⟨10.1016/j.chemphys.2006.06.002⟩
Article dans une revue istex hal-00171319 v1

A theoretical spectroscopic study of HeI and HeBr

Céline Léonard , Frédéric Le Quéré , K. A. Peterson
Physical Chemistry Chemical Physics, 2005, 7 (8), pp.1694 - -1699. ⟨10.1039/b501253h⟩
Article dans une revue istex hal-00720594 v1

Spin-orbit coupling in the X2Pi state of NCS

Céline Léonard , Gilberte Chambaud , S. Carter
Chemical Physics Letters, 2004, 398 (1-3), pp.123--129. ⟨10.1016/j.cplett.2004.09.036⟩
Article dans une revue istex hal-00693875 v1

The barrier to inversion of ammonia

Céline Léonard , S. Carter , N. C. Handy
Chemical Physics Letters, 2003, 370 (3--4), pp.360--365. ⟨10.1016/S0009-2614(03)00107-6⟩
Article dans une revue istex hal-00720869 v1

The vibrational levels of ammonia

Céline Léonard , N. C. Handy , S. Carter , J. Bowman
Spectrochimica Acta Part A : Molecular Spectroscopy [1967-1993], 2002, 58 (4), pp.825--838
Article dans une revue hal-00720871 v1

Theoretical determination of the vibrational levels of NH3+ with MULTIMODE

Céline Léonard , S. Carter , N. C. Handy
Physical Chemistry Chemical Physics, 2002, 4 (17), pp.4087--4095. ⟨10.1039/b203364j⟩
Article dans une revue istex hal-00693667 v1

The Selective Population of the Vibrational Levels of Thioformaldehyde.

Céline Léonard , Gilberte Chambaud , P. Rosmus , S. Carter , N. C. Handy
Physical Chemistry Chemical Physics, 2001, 3 (4), pp.508--513
Article dans une revue hal-00722004 v1

A Theoretical Study of the Renner-Teller effect in the X2Pig State of C3

Céline Léonard , D. Panten , N.M. Lakin , Gilberte Chambaud , P. Rosmus
Chemical Physics Letters, 2001, 335 (1--2), pp.97--104
Article dans une revue hal-00721732 v1

Theoretical Study of the A2Sigma +-X2Pi Transition of CCO

Céline Léonard , D. Panten , P. Rosmus , M. Wyss , J.P. Maier
Collection of Czechoslovak Chemical Communications, 2001, 66 (7), pp.983--990. ⟨10.1135/cccc20010983⟩
Article dans une revue hal-00721728 v1

Theoretical Study of the A1Pi - X1Sigma+ Transition in C2B

Céline Léonard , D. Panten , P. Rosmus , M. Wyss , J. P. Maier
Chemical Physics, 2001, 264 (3), pp.267--273
Article dans une revue hal-00722002 v1

Theoretical determination of the vibrational levels of NH3+ and its isotopomers

Céline Léonard , S. Carter , N. C. Handy , P. J. Knowles
Molecular Physics, 2001, 99 (16), pp.1135--1346. ⟨10.1080/00268970110052928⟩
Article dans une revue hal-00720907 v1

Selective vibrational excitations in the OX (X = F, Cl, Br, I) molecules

Céline Léonard , F. Le Quere , P. Rosmus , C. Puzzarini , M. P. D. Castells
Physical Chemistry Chemical Physics, 2000, 2 (6), pp.1117--1122. ⟨10.1039/a908993d⟩
Article dans une revue hal-00693804 v1

Large amplitude motion in the X2A1 state of C2B

Céline Léonard , Gilberte Chambaud , P. Rosmus , S. Carter , N. C. Handy et al.
The Journal of Chemical Physics, 2000, 113 (13), pp.5228--5234
Article dans une revue hal-00722010 v1

Spin-dependent and coriolis interactions by an improved configuration interaction treatment: predissociation of excited fine structure levels of OH/OD.

M. P. de Lara Castells , Alexander Mitrushchenkov , P. Palmieri , Frédéric Le Quéré , Céline Léonard et al.
Molecular Physics, 2000, 98 (21), pp.1713--1727
Article dans une revue hal-00722008 v1

Potential energy function and vibrational states of the electronic ground state of N-4(+)

Céline Léonard , P. Rosmus , S. Carter , N. C. Handy
Journal of Physical Chemistry A, 1999, 103 (12), pp.1846--1852. ⟨10.1021/jp984062b⟩
Article dans une revue istex hal-00693890 v1

Potential energy function and vibrational states of N2CO+

M. Hochlaf , Céline Léonard , E. E. Ferguson , P. Rosmus , E. A. Reinsch et al.
The Journal of Chemical Physics, 1999, 111 (11), pp.4948--4955. ⟨10.1063/1.479754⟩
Article dans une revue hal-00693857 v1

Bound electronic states X-1 Sigma(+), a(3)Pi and A(1)Pi of C2B

Céline Léonard , P. Rosmus , M. Wyss , J. P. Maier
Physical Chemistry Chemical Physics, 1999, 1 (8), pp.1827--1832. ⟨10.1039/a901069f⟩
Article dans une revue istex hal-00694244 v1

Ni/Mn order in LiMn2-xNixO4 (0.38 ≤ x ≤ 0.50) positive electrode material: a gradual temperature-driven sublattice disorder through antiphase boundary defects

Nicolas Emery , Ankush Bhatia , Yanis Ghaleb , Alexander O. Mitrushchenkov , Céline Léonard et al.
ISICXXI: 21st International Symposium on Intercalation Compounds, Jun 2023, Nancy, France
Communication dans un congrès hal-04146866 v1

Numerical modeling of dry reforming of methane for hydrogen production: review

Abdelhamid Hakkoum , Amine Chadil , Céline Léonard
French-Singaporean research network programme on Renewable Energy (SINERGIE), Nov 2023, Singapore, Singapore
Communication dans un congrès hal-04299247 v1
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Characterization of scattering and condensation process of gaseous methane at the quartz interface and liquid methane interface

Gbocho Gilles Soboh , Quy Dong To , Vincent Monchiet , Céline Léonard
European Conference on Non-equilibrium Gas Flows - NEGF23, Mar 2023, Eindhoven, Netherlands. pp.4
Communication dans un congrès hal-04369177 v1

Theoretical developments of new gas detection devices

Mohamed Bensifia , Céline Léonard
Capteurs pour l’étude et l’amélioration de l’environnement, Nov 2021, Champs sur Marne, France
Communication dans un congrès hal-03639292 v1

Développement multi-échelle d’un dispositif de détection et de suivi de petites molécules polluantes dans l’air ambiant

Fatima Zahra Bouanis , Benjamin Carbonnier , Daniel Grande , Samia Mahouche-Chergui , Mohamed Bensifia et al.
FUTURE Days, Dec 2020, Champs sur Marne, France
Communication dans un congrès hal-03054556 v1

Développements théoriques de nouveaux dispositifs de détection de gaz

Mohamed Bensifia , Céline Léonard
JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Nov 2020, Visioconférence, France
Communication dans un congrès hal-03638499 v1

Theoretical developments of new gas detection devices

Mohamed Bensifia , Céline Léonard
MSSC2019 – Ab initio Modelling in Solid State Chemistry, Sep 2019, Londres, United Kingdom
Communication dans un congrès hal-03638462 v1

Des calculs ab-initio aux méthodes des milieux continus : Modélisation des phénomènes d’interface pour le transport

Céline Léonard
Rencontres prospectives 2019 du RFCT : Modélisations multi-échelles, Jun 2019, Nantes, France
Communication dans un congrès hal-02153829 v1

Développements théoriques de nouveaux dispositifs de détection de gaz

Mohamed Bensifia , Céline Léonard
JTMS 2019 : Journées "Théorie, Modélisation et Simulation", Jun 2019, Paris, France
Communication dans un congrès hal-03638487 v1

Direct method of identifying slip and jump coefficients for gas flows using Molecular Dynamics.

Meng Liao , Quy-Dong To , Céline Léonard
31st International Symposium on Rarefied Gas Dynamics, Jul 2018, Glasgow, United Kingdom
Communication dans un congrès hal-04423712 v1

Construction of non-parametric collision model for graphitic walls

Meng Liao , Quy-Dong To , Céline Léonard , Vincent Monchiet
NEGF'18, 3rd European Conference on Non-Equilibrium Gas Flows 2018, Feb 2018, Strasbourg, France
Communication dans un congrès hal-04369228 v1

Examples of high quality Potential Energy Surfaces for Dynamics Applications

Céline Léonard
MOLIM Workshop on Intermolecular Interactions, Oct 2017, Santiago de Compostela, Spain
Communication dans un congrès hal-01616372 v1

Examples of high quality Potential Energy Surfaces for Dynamics Applications

Céline Léonard
Quantum Dynamics with the Multi-Configuration Time-Dependent Hartree (MCTDH) method : future and perspectives, Sep 2017, Orsay, France
Communication dans un congrès hal-01616384 v1

Strain induced friction between graphite and molecular liquid

Meng Liao , Quy-Dong To , Céline Léonard , Vincent Monchiet
InterPore2017 : 9th International Conference on Porous Media and Annual Meeting, May 2017, Rotterdam, Netherlands
Communication dans un congrès hal-04369239 v1

VELOCITY SLIP AND TEMPERATURE JUMP FOR GAS FLOWS PAST ANISOTROPIC SURFACES: ANALYTICAL DERIVATION AND NUMERICAL SIMULATION

Quy-Dong To , van Huyen Vu , Guy Lauriat , Céline Léonard
International Conference on Nanochannels, Microchannels, and Minichannels, Jul 2016, Washington, United States
Communication dans un congrès hal-01341903 v1

Multi-step multi-scale ab-initio-assisted modelling: gas flows between solid walls

Céline Léonard , Romain Grenier , M. P. de Lara Castells , Quy-Dong To
COST MOLIM working group 3 meeting, Mar 2016, Bratislava, Slovakia
Communication dans un congrès hal-01316025 v1

French network of theoretical chemistry

Céline Léonard
Atomic and molecular calculation softwares on massivey parallel machines: present and future, Jun 2015, TGCC, Bruyères-le-Châtel, France
Communication dans un congrès hal-01798752 v1

French network of theoretical chemistry

Céline Léonard
5th Chinese-French Workshop in Theoretical Chemistry, May 2015, Strasbourg, France
Communication dans un congrès hal-01798749 v1

Studies of the Interactions of He and Ar with a Gold Surface

Céline Léonard , M. P. de Lara Castells , Grenier R. , Quy-Dong To
Helium-mediated Synthesis, Soft-landing and Spectroscopy of Metal Nanoparticles on Surfaces HeSSSMe 2014, Oct 2014, Madrid, Spain
Communication dans un congrès hal-01087361 v1
Image document

Multiscale study of gas slip flows in nanochannels

Quy Dong To , Thanh Tung Pham , Vincent Brites , Céline Léonard , Guy Lauriat
4th ASME Micro/Nanoscale Heat & Mass Transfer International Conference (MNHMT-13), Dec 2013, Hong Kong, Hong Kong SAR China. ⟨10.1115/1.4030205⟩
Communication dans un congrès hal-00826032 v1

The Renner-Teller effect in floppy chain tetra-atomic molecules

Céline Léonard , V. Brites , R. Tarroni , D.J. Clouthier
CODECS - Workshop, 2013, Madrid, Spain
Communication dans un congrès hal-00827925 v1

Réseau de Chimie Théorique

Céline Léonard
29èmes JIREC sur Enseigner une chimie économe et créatrice, 2013, Marne la Vallée, France
Communication dans un congrès hal-00827927 v1

Effet Renner-Teller dans les molécules tetra-atomiques linéaires et linéaires-pliées

Céline Léonard
Colloque commun de la division de Physique Atomique et Moléculaire et Optique de la SFP et des Journées de Spectroscopie Moléculaire, Jul 2012, Metz, France
Communication dans un congrès hal-00750981 v1
Image document

Temperature, surface roughness and anisotropy effects on the tangential momentum accomodation coefficient between Pt(100) AND Ar

T. Tung Pham , Quy-Dong To , Guy Lauriat , Céline Léonard , V. H. Vo
3 rd European Conference on Microfluidics - Microfluidics 2012 - Heidelberg, December 3-5, 2012, Dec 2012, Germany. pp.1
Communication dans un congrès hal-00749274 v2

Ro-vibrational spectroscopy in tetra-atomic Renner-Teller molecules

Céline Léonard
Third French Chinese Workshop in Theoretical Chemistry, Oct 2011, La Colle-sur-Loup, France
Communication dans un congrès hal-00750982 v1

Tangential Momentum Accommodation Coefficient of Argon on Pt(111): a Multi-Scale Study

Quy-Dong To , T. Tung Pham , Céline Léonard , Guy Lauriat , V. Brites
First International Conference on Computational Science and Engineering, Dec 2011, Vietnam
Communication dans un congrès hal-00749292 v1

Ab initio rovibrational spectroscopy in tetra-atomic molecules

Céline Léonard
Action CM1002 Meeting, TheTIS 2001, Theoretical Tools for In Silico Spectroscopy, Apr 2011, Paris, France. pp.1
Communication dans un congrès hal-00750984 v1

Probabilités de transitions radiatives dans les niveaux rovibroniques de CO2+

Céline Léonard
Colloque commun de la division de Physique Atomique et Moléculaire et Optique de la SFP et des Journées de Spectroscopie Moléculaire (PAMO-JSM), Jun 2010, Orsay, France. pp.1
Communication dans un congrès hal-00751206 v1

Theoretical study of the predissociation of the A2Π states of ZnF including quasi-diabatisation of the spin-orbit coupling

Céline Léonard
International Meeting on Atomic and Molecular Physics and Chemistry, Jun 2010, Madrid, Spain. pp.1
Communication dans un congrès hal-00751053 v1

Ro-vibrational spectroscopy in tetra-atomic Renner-Teller molecules

Céline Léonard
The 4th Sino-French Workshop on Molecular Spectroscopy, Dynamics and Quantum Control, Oct 2008, Hefei, China
Communication dans un congrès hal-00751207 v1

Modélisation de l'interaction électron-molécule dans le système [C,N,O]

Céline Léonard
11ème Rencontre des Chimistes Théoriciens Français, Jun 2008, Dinard, France. pp.1
Communication dans un congrès hal-00751208 v1