Céline Léonard

112
Documents

Publications

Publications

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Qualitative Trends versus Quantitative Accuracy: A Case Study of LiMn<sub>1.5</sub>Ni<sub>0.5</sub>O<sub>4</sub> Cathode Material

Adama Gassama , Etienne Mangaud , Alexander Mitrushchenkov , Céline Léonard , E. Suard et al.

Journal of Materials Chemistry A, In press, ⟨10.1039/D6TA00540C⟩

Article dans une revue hal-05555390v1

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-04856185v1
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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-04263770v1

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-04722018v1

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-04726308v1
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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-03639263v1
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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-03605420v1
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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-03871463v1
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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-03257663v1
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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-03419552v1

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-03115112v1
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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-02878126v1
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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-01873261v1
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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-01742162v1

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-01811474v1
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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-01417931v1

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-01539204v1

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-01382044v1

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-01328187v1

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-01308725v1

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-01236663v1

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-01236658v1

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-01066863v1

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 istex hal-01087358v1

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-01136333v1

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-01178828v1

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-01064533v1

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-00984394v1

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-00872470v1

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-00787400v1

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-00790174v1

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-00875353v1

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 [2001-2015], 2013, 87 (5), pp.053012

Article dans une revue hal-00820059v1

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-00714830v1

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 hal-00692604v1

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-00731522v1

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-00743774v1

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-00731524v1
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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 [2001-2015], 2012, 86 (5), pp.051201

Article dans une revue hal-00749278v1

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-00692707v1

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-00692838v1

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-00692879v1

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-00692881v1
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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-00714817v1

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-00692868v1

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-00692884v1

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-00716139v1

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-00716141v1

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-00711197v1

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-00828685v1

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-00693582v1

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-00720221v1

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-00720228v1
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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-00513078v1

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-00693510v1

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-00174382v1
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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-00184763v1
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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-00513072v1

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-00720588v1

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-00693617v1

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-00171319v1

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-00720594v1

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-00693875v1

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-00720869v1

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-00720871v1

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-00693667v1

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-00722004v1

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-00721732v1

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-00721728v1

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-00722002v1

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-00720907v1

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-00722008v1

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-00722010v1

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-00693804v1

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-00693857v1

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-00693890v1

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-00694244v1

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-04146866v1
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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-04369177v1

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-04299247v1

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-03639292v1

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-03054556v1

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-03638499v1

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-03638462v1

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-02153829v1

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-03638487v1

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-04423712v1

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-04369228v1

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-01616372v1

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-04369239v1

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-01616384v1

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-01341903v1

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-01316025v1

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-01798752v1

French network of theoretical chemistry

Céline Léonard

5th Chinese-French Workshop in Theoretical Chemistry, May 2015, Strasbourg, France

Communication dans un congrès hal-01798749v1

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-01087361v1
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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-00826032v1

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-00827925v1

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-00827927v1

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-00750981v1
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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-00749274v2

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-00749292v1

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-00750982v1

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-00750984v1

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-00751206v1

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-00751053v1

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-00751208v1

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-00751207v1