Céline Léonard

Publications

Article dans une revue (77)

Qualitative Trends versus Quantitative Accuracy: A Case Study of LiMn&lt;sub&gt;1.5&lt;/sub&gt;Ni&lt;sub&gt;0.5&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt; Cathode Material Adama Gassama,Etienne Mangaud,Alexander Mitrushchenkov,Céline Léonard,E. Suardet 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
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 Monchietet 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 Dembéléet al. Surface and Coatings Technology, 2024, 494 (2), pp.131412. ⟨10.1016/j.surfcoat.2024.131412⟩ Article dans une revue hal-04726308v1
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 Abreuet al. Journal of Physical Chemistry C, 2022, 126 (9), pp.4522-4533. ⟨10.1021/acs.jpcc.1c10737⟩ Article dans une revue hal-03871463v1
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
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 Léonardet al. Chemistry of Materials, 2022, 34 (7), pp.3152-3167. ⟨10.1021/acs.chemmater.1c04281⟩ Article dans une revue hal-03639263v1
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 Carbonnieret al. Organic Electronics, 2021, 96, pp.106212. ⟨10.1016/j.orgel.2021.106212⟩ Article dans une revue hal-03257663v1
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 Carbonnieret 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 Mostafaviet al. Journal of Physical Chemistry A, 2020, 124 (51), pp.10787-10798. ⟨10.1021/acs.jpca.0c08038⟩ Article dans une revue hal-03115112v1
Détection et suivi de petites molécules polluantes dans l’air ambiant Fatima Bouanis,Benjamin Carbonnier,Daniel Grande,Samia Mahouche-Chergui,Mohamed Bensifiaet al. L'Actualité Chimique, 2020, 453, pp.25-30 Article dans une revue hal-02878126v1
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
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
Different timescales in the dissociation dynamics of core-excited CF4 by two internal clocks H. Iwayama,C. Léonard,F. Le Quéré,S. Carniato,R. Guilleminet al. Physical Review Letters, 2017, 119, pp.203203 Article dans une revue hal-01539204v1
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
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
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
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
Ab initio investigations on the CaO&lt;sup&gt;2+&lt;/sup&gt; 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&lt;sup&gt;2&lt;/sup&gt;Σ+–X̃&lt;sup&gt;2&lt;/sup&gt;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
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
Ab initio ro-vibronic spectroscopy of SiCCl (X̃&lt;sup&gt;2&lt;/sup&gt;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
Study of the X&lt;sup&gt;2&lt;/sup&gt;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
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
Rovibrational energies of B&lt;sub&gt;2&lt;/sub&gt;H&lt;sub&gt;2&lt;/sub&gt;(X&lt;sup&gt;3&lt;/sup&gt;Σ&lt;sup&gt;-&lt;/sup&gt;&lt;sub&gt;g&lt;/sub&gt;) 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
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
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
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
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 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
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
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
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
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
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
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
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
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
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
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 Léonardet al. The Journal of Chemical Physics, 2008, 129 (14), pp.144304. ⟨10.1063/1.2991411⟩ Article dans une revue hal-00828685v1
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
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
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
Spectroscopic properties of trichlorofluoromethane CCl(3)F calculated by density functional theory O. A. von Lilienfeld,Céline Léonard,N. C. Handy,S. Carter,M. Willekeet al. Physical Chemistry Chemical Physics, 2007, 9 (36), pp.5027--5035. ⟨10.1039/b704995a⟩ Article dans une revue istex hal-00693510v1
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
Ab initio study of the spin-orbit coupling between the A&lt;sup&gt;1&lt;/sup&gt;Σ&lt;sup&gt; +&lt;/sup&gt;&lt;sub&gt;u&lt;/sub&gt; and b &lt;sup&gt;3&lt;/sup&gt;Π&lt;sub&gt;u &lt;/sub&gt;electronic states of Na&lt;sub&gt;2&lt;/sub&gt; 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
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 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 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
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
Large amplitude motion in the X2A1 state of C2B Céline Léonard,Gilberte Chambaud,P. Rosmus,S. Carter,N. C. Handyet 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
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 Léonardet al. Molecular Physics, 2000, 98 (21), pp.1713--1727 Article dans une revue hal-00722008v1
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
Potential energy function and vibrational states of N2CO+ M. Hochlaf,Céline Léonard,E. E. Ferguson,P. Rosmus,E. A. Reinschet al. The Journal of Chemical Physics, 1999, 111 (11), pp.4948--4955. ⟨10.1063/1.479754⟩ Article dans une revue hal-00693857v1
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

Communication dans un congrès (32)

Influence of Nickel Content on the Structural Response of LiyMn1.5+xNi0.5−xO4 During Lithium Insertion/Extraction Mahmoud Aboaouf,Adama Gassama,Franck Junior Kakdeu Yewou,Alexander O. Mitrushchenkov,Etienne Mangaudet al. Groupe Français d'étude des composés d'insertion (GFECI ), Christine Taviot-Gueho, Jun 2026, Clermont - Ferrand, France Communication dans un congrès hal-05581740v1
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
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
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 Léonardet al. ISICXXI: 21st International Symposium on Intercalation Compounds, Jun 2023, Nancy, France Communication dans un congrès hal-04146866v1
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 Bensifiaet 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
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
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
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
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
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
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 MOLIM Workshop on Intermolecular Interactions, Oct 2017, Santiago de Compostela, Spain Communication dans un congrès hal-01616372v1
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
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
French network of theoretical chemistry Céline Léonard 5th Chinese-French Workshop in Theoretical Chemistry, May 2015, Strasbourg, France Communication dans un congrès hal-01798749v1
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
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
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
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
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
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
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
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
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

Poster de conférence (3)

Structural study and diffusion of lithium in materials for LiyMn1.5Ni0.5O4 battery cathodes Adama Gassama,Céline Léonard,Nicolas Emery,Etienne Mangaud,Alexander O. Mitrushchenkov Rencontres ThéMoSiA-RCTF-2024, Jun 2024, Rouen, France Poster de conférence hal-05024983v1
DETERMINATION OF RESONANCE CHARACTERISTICS BY PRONY ANALYSIS OF AN AUTOCORRELATION FUNCTION. Frédéric Le Quéré,Céline Léonard Workshop High Dimensional Quantum Dynamics 2014, Sep 2014, Colmar, France Poster de conférence hal-01646666v1
Determination of resonance characteristics by Prony analysis of an autocorrelation function. Frédéric Le Quéré,Céline Léonard CODECS 2013 Workshop. San Lorenzo de el Escorial, Madrid, 18th –22nd April, 2013, Apr 2013, Madrid, Spain Poster de conférence hal-01646660v1

Autre publication scientifique (1)

Coefficients d'accommodation et glissement dans les écoulements gazeux : étude par dynamique moléculaire. Quy-Dong To,T. Tung Pham,Guy Lauriat,Céline Léonard 2013 Autre publication scientifique hal-00827328v1