Nombre de documents

77

CV de Celine Leonard


Article dans une revue61 documents

  • Masoud Shahrokhi, Céline Léonard. Tuning the band gap and optical spectra of silicon-doped graphene: Many-body effects and excitonic states. Journal of Alloys and Compounds, Elsevier, 2017, 693, pp.1185-1196. <10.1016/j.jallcom.2016.10.101>. <hal-01382044>
  • Liao Meng, Quy-Dong To, Céline Léonard, Vincent Monchiet, Van Hoang Vo. Strain-induced friction anisotropy between graphene and molecular liquids. Journal of Chemical Physics, 2017, 146 (1), <http://aip.scitation.org/doi/pdf/10.1063/1.4973384>. <10.1063/1.4973384 >. <hal-01417931>
  • Masoud Shahrokhi, Céline Léonard. Quasi-particle energies and optical excitations of wurtzite BeO and its nanosheet. Journal of Alloys and Compounds, Elsevier, 2016, 682 (15), pp.254-262. <10.1016/ j.jallcom.2016.04.288>. <hal-01308725>
  • Janos Sarka, David Lauvergnat, Vincent Brites, Attila G. Császár, Céline Léonard. Rovibrational energy levels of the F-(H2O) and F-(D2O) complexes. PCCP : Physical chemistry chemical physics, Royal Society of Chemistry, 2016, 18, pp.17678 - 17690. <10.1039/C6CP02874H>. <hal-01328187>
  • Alexander Mitrushchenkov, V. Brites, Céline Léonard. Simulation of of the A2Sig+-X2Pi absorption and emission spectra of the SiCCl radical. Molecular Physics, Taylor & Francis, 2015, 113, pp.1695-1703. <10.1080/00268976.2015.100570 >. <hal-01178828>
  • Romain Grenier, Quy-Dong To, María Pilar De Lara-Castells, Céline Léonard. Argon Interaction with Gold Surfaces: Ab Initio-Assisted Determination of Pair Ar-Au Potentials for Molecular Dynamics Simulations. Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (26), pp.6897-6908. <10.1021/acs.jpca.5b03769>. <hal-01236658>
  • Quy-Dong To, Van-Huyen Vu, Guy Lauriat, Céline Léonard. Boundary conditions for gas flow problems from anisotropic scattering kernels. Journal of Mathematical Physics, American Institute of Physics (AIP), 2015, 56 (10), pp.103101. <10.1063/1.4933223>. <hal-01236663>
  • Quy-Dong To, Céline Léonard, Guy Lauriat. Free-path distribution and Knudsen-layer modeling for gaseous flows in the transition regime. Physical Review Online Archive (PROLA), American Physical Society, 2015, 91 (2), pp.023015. <10.1103/PhysRevE.91.023015>. <hal-01136333>
  • V. Brites, Frédéric Le Quéré, Céline Léonard. Ab initio investigations on the CaO2+ dication. Computational and Theoretical Chemistry, 2015, 1052, pp.1-5. <10.1016/j.comptc.2014.11.009>. <hal-01087358>
  • Quy-Dong To, Thanh Tung Pham, V. Brites, Céline Léonard, Guy Lauriat. Multiscale study of gas slip flows in nanochannels. Journal of Heat Transfer, American Society of Mechanical Engineers, 2015, 137 (9), pp.091002. <10.1115/1.4030205>. <hal-01066863>
  • Céline Léonard, P. Carbonnière, V. Boudon, T. Gabard, D. Talbi. La modélisation des vibrations des molécules: Enjeux et applications. Actualite Chimique, 2014, pp.49. <hal-00984394>
  • V. Brites, Alexander Mitrushchenkov, K. Peterson, Céline Léonard. Ab initio ro-vibronic spectroscopy of SiCCl ( X 2Pi). Journal of Chemical Physics, American Institute of Physics, 2014, 141 (--), pp.034305. <10.1063/1.4889933>. <hal-01064533>
  • H. Khalil, Frédéric Le Quéré, Céline Léonard, V. Brites. Theoretical Investigations on CaO Ions: Vibronic States and Photoelectron Spectroscopy. Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (--), pp.11254-11260. <10.1021/jp407811c>. <hal-00875353>
  • V. Brites, Céline Léonard. Rovibrational energies of B2H2 (X3Sigmag-) from an explicitly correlated potential energy surface. Computational and theoretical chemisry, 2013, 1025 (XX), pp.24-29. <10.1016/j.comptc.2013.09.027>. <hal-00872470>
  • T. Tung Pham, Quy-Dong To, Guy Lauriat, Céline Léonard. Tensorial slip theory for gas flows and comparison with molecular dynamics simulations using anisotropic gas-wall collision mechanism. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2013, 87 (5), pp.053012. <hal-00820059>
  • V. Brites, Alexander Mitrushchenkov, Céline Léonard. Study of the X2Π State of the SiCN/SiNC Renner-Teller System. Journal of Chemical Physics, American Institute of Physics, 2013, 138 (10), pp.104311. <10.1063/1.4794050>. <hal-00790174>
  • Céline Léonard, V. Brites, T. Tung Pham, Quy-Dong To, Guy Lauriat. Influence of the Pairwise Potential on the Tangential Momentum Accommodation Coefficient: a Multi-Scale Study applied to the Argon on Pt(111) System. European Physical Journal B: Condensed Matter and Complex Systems, EDP Sciences, 2013, 86 (4), pp.164. <10.1140/epjb/e2013-30809-9>. <hal-00787400>
  • V. Brites, Céline Léonard. CCSD(T)-F12 investigations on HBNH and its isotopologues. International Journal of Quantum Chemistry, Wiley, 2012, 112 (9), pp.2051-2061. <10.1002/qua.23061>. <hal-00692604>
  • V. Brites, Céline Léonard. Electronic states, potential energy surface, and theoretical spectroscopy of Be2H2. Journal of Physical Chemistry A, American Chemical Society, 2012, 116 (38), pp.9484-9489. <10.1021/jp307531f>. <hal-00731524>
  • H. Khalil, Frédéric Le Quéré, V. Brites, Céline Léonard. Theoretical Study of the Rovibronic States of CaO. Journal of Molecular Spectroscopy, Elsevier, 2012, 271 (1), pp.1-9. <10.1016/j.jms.2011.10.004>. <hal-00692707>
  • V. Brites, Céline Léonard. Electronic states and rovibrational spectroscopy of the HAlF+ and HAlCl+ cations. Computational and Theoretical Chemistry, 2012, 997 (--), pp.19-24. <10.1016/j.comptc.2012.07.028>. <hal-00731522>
  • Quy-Dong To, T. Tung Pham, Guy Lauriat, Céline Léonard. Molecular dynamics simulations of pressure-driven flows and comparison with acceleration-driven flows. Advances in Mechanical Engineering, 2012, pp.580763. <10.1155/2012/580763>. <hal-00714830>
  • T. Tung Pham, Quy-Dong To, Guy Lauriat, Céline Léonard, V. H. Vo. Effects of surface morphology and anisotropy on the tangential momentum accommodation coefficient between Pt(100) and Ar. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2012, 86 (5), pp.051201. <hal-00749278>
  • Céline Léonard, Frédéric Le Quéré. Theoretical study of the predissociation of the A2Π State of ZnF including quasi-diabatisation of the spin-orbit coupling.. Journal of Chemical Physics, American Institute of Physics, 2012, 137 (16), pp.164318. <10.1063/1.4762444>. <hal-00743774>
  • V. Brites, Céline Léonard. Theoretical spectroscopy of the HNCl- anion. Molecular Physics, Taylor & Francis, 2011, 109 (22), pp.2655-2662. <10.1080/00268976.2011.628343>. <hal-00692881>
  • V. Brites, Marie Guitou, Céline Léonard. Mg2H2: New insight on the Mg-Mg bonding and spectroscopic study. Journal of Chemical Physics, American Institute of Physics, 2011, 134, pp.054314. <10.1063/1.3533962>. <hal-00692879>
  • H. Khalil, V. Brites, Frédéric Le Quéré, Céline Léonard. Ab initio study of the low-lying electronic states of the CaO molecule. Chemical Physics, Elsevier, 2011, 386 (1-3), pp.50-55. <10.1016/j.chemphys.2011.05.023>. <hal-00692838>
  • L. Jutier, Céline Léonard. New variational method for the ab initio study in valence coordinates of the Renner-Teller effect in tetra-atomic systems. Journal of Chemical Theory and Computation, American Chemical Society, 2010, 6 (5), pp.1565-1579. <10.1021/ct100071d>. <hal-00692868>
  • Quy-Dong To, C. Bercegeay, Guy Lauriat, Céline Léonard, Guy Bonnet. A slip model for micro/nano gas flows induced by body forces. Microfluidics and Nanofluidics, Springer Verlag, 2010, 8 (3), pp.417-422. <10.1007/s10404-009-0532-4>. <hal-00714817>
  • Céline Léonard, H. Gritli, Gilberte Chambaud. New study of the stability and of the spectroscopy of the molecular anions NCO- and CNO-. Journal of Chemical Physics, American Institute of Physics, 2010, 133 (12), pp.124318. <10.1063/1.3483463>. <hal-00692884>
  • S. Hayashi, Céline Léonard, Gilberte Chambaud. Ab initio study of HZnF. Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (52), pp.14615-14624. <10.1021/jp9043607>. <hal-00711197>
  • L. Jutier, Céline Léonard, F. Gatti. Renner-Teller effect in linear tetra-atomic molecules. I. Variational method including couplings between all degrees of freedom on six-dimensional potential energy surfaces. Journal of Chemical Physics, American Institute of Physics, 2009, 130 (13), pp.134301. <10.1063/1.3089354>. <hal-00716139>
  • L. Jutier, Céline Léonard, F. Gatti. Renner-Teller effect in linear tetra-atomic molecules. II. Rovibronic levels analysis of the X2Πu electronic state of HCCH+. Journal of Chemical Physics, American Institute of Physics, 2009, 130 (13), pp.134302. <10.1063/1.3089356>. <hal-00716141>
  • Céline Léonard, M. Diehr, P. Rosmus, W. C. Maguire. Radiative transition probabilities in the X2Πg state of CO2+. Journal of Quantitative Spectroscopy & Radiative transfer, 2008, 109 (4), pp.535-548. <10.1016/j.jqsrt.2007.07.011>. <hal-00693582>
  • Céline Léonard, Gilberte Chambaud. Ab initio study of the first excited state A2Σ+ and of the transition A2Σ+ - X2Π of CNO. Chemical Physics Letters, Elsevier, 2008, 458 (1-3), pp.24-28. <10.1016/j.cplett.2008.04.061>. <hal-00720228>
  • S. Hayashi, Céline Léonard, Gilberte Chambaud. Ab initio study of the low lying electronic states of ZnF and ZnF−. Journal of Chemical Physics, American Institute of Physics, 2008, 129 (4), pp.044313. <10.1063/1.2960585>. <hal-00720221>
  • G. Pasin, C. Iung, F. Gatti, F. Richter, Céline Léonard, et al.. Theoretical investigation of intramolecular vibrational energy redistribution in HFCO and DFCO induced by an external field. Journal of Chemical Physics, American Institute of Physics, 2008, 129 (14), pp.144304. <hal-00828685>
  • Satchin Soorkia, Frederic Le Quere, Céline Léonard, Detlev Figgen. Ab initio study of the spin-orbit coupling between the A1Σ +u and b 3Πu electronic states of Na2. Molecular Physics, Taylor & Francis, 2007, 105 (09), pp.1095-1104. <10.1080/00268970601161574>. <hal-00513072>
  • L. Jutier, Céline Léonard. Ab initio study of the C2O+ cation. Molecular Physics, Taylor & Francis, 2007, 105 (9--10), pp.1105--1114. <10.1080/00268970601181556>. <hal-00720588>
  • S. Soorkia, Frédéric Le Quéré, Céline Léonard, D. Figgen. Ab initio study of the spin-orbit coupling between the A and b3Πu electronic states of Na2. Molecular Physics, Taylor & Francis, 2007, 105 (9), pp.1095 - 1104. <10.1080/00268970601161574>. <hal-00174382>
  • Laurent Jutier, Céline Léonard. Ab initio study of the C2O+ cation. Molecular Physics, Taylor & Francis, 2007, 105 (09), pp.1105-1114. <10.1080/00268970601181556>. <hal-00513078>
  • O. A. Von Lilienfeld, Céline Léonard, N. C. Handy, S. Carter, M. Willeke, et al.. Spectroscopic properties of trichlorofluoromethane CCl(3)F calculated by density functional theory. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2007, 9 (36), pp.5027--5035. <10.1039/b704995a>. <hal-00693510>
  • Céline Léonard, H. Gritli, Gilberte Chambaud. Ab initio study of the spectroscopy of the X-2 Pi electronic ground states of CNO and NCO. Journal of Molecular Spectroscopy, Elsevier, 2007, 243 (1), pp.90--98. <10.1016/j.jms.2007.04.005>. <hal-00693617>
  • Falk Richter, Fabien Gatti, Céline Léonard, Frederic Le Quere, Hans-Dieter Meyer. Time-dependent wave packet study on trans-cis isomerization of HONO driven by an external field. Journal of Chemical Physics, American Institute of Physics, 2007, 127, pp.164315. <10.1063/1.2784553>. <hal-00184763>
  • Hans-Dieter Meyer, Frédéric Le Quéré, Céline Léonard, Fabien Gatti. Calculation and selective population of vibrational levels with the Multiconfiguration Time-Dependent Hartree (MCTDH) algorithm. Chemical Physics, Elsevier, 2006, 329, pp.179. <10.1016/j.chemphys.2006.06.002>. <hal-00171319>
  • Céline Léonard, Frédéric Le Quéré, K. A. Peterson. A theoretical spectroscopic study of HeI and HeBr. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2005, 7 (8), pp.1694 - -1699. <10.1039/b501253h>. <hal-00720594>
  • Céline Léonard, Gilberte Chambaud, S. Carter. Spin-orbit coupling in the X2Pi state of NCS. Chemical Physics Letters, Elsevier, 2004, 398 (1-3), pp.123--129. <10.1016/j.cplett.2004.09.036>. <hal-00693875>
  • Céline Léonard, S. Carter, N. C. Handy. The barrier to inversion of ammonia. Chemical Physics Letters, Elsevier, 2003, 370 (3--4), pp.360--365. <10.1016/S0009-2614(03)00107-6>. <hal-00720869>
  • Céline Léonard, S. Carter, N. C. Handy. Theoretical determination of the vibrational levels of NH3+ with MULTIMODE. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2002, 4 (17), pp.4087--4095. <10.1039/b203364j>. <hal-00693667>
  • Céline Léonard, N. C. Handy, S. Carter, J. Bowman. The vibrational levels of ammonia. Spectrochimica acta. Part A: Molecular spectroscopy, Elsevier, 2002, 58 (4), pp.825--838. <hal-00720871>
  • Céline Léonard, S. Carter, N. C. Handy, P. J. Knowles. Theoretical determination of the vibrational levels of NH3+ and its isotopomers. Molecular Physics, Taylor & Francis, 2001, 99 (16), pp.1135--1346. <10.1080/0026897011005292 8>. <hal-00720907>
  • Céline Léonard, Gilberte Chambaud, P. Rosmus, S. Carter, N. C. Handy. The Selective Population of the Vibrational Levels of Thioformaldehyde.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2001, 3 (4), pp.508--513. <hal-00722004>
  • Céline Léonard, D. Panten, N.M. Lakin, Gilberte Chambaud, P. Rosmus. A Theoretical Study of the Renner-Teller effect in the X2Pig State of C3-. Chemical Physics Letters, Elsevier, 2001, 335 (1--2), pp.97--104. <hal-00721732>
  • Céline Léonard, D. Panten, P. Rosmus, M. Wyss, J.P. Maier. Theoretical Study of the A2Sigma +-X2Pi Transition of CCO-. Collection of Czechoslovak Chemical Communications, Institute of Organic Chemistry & Biochemistry, 2001, 66 (7), pp.983--990. <10.1135/cccc20010983>. <hal-00721728>
  • Céline Léonard, D. Panten, P. Rosmus, M. Wyss, J. P. Maier. Theoretical Study of the A1Pi - X1Sigma+ Transition in C2B-. Chemical Physics, Elsevier, 2001, 264 (3), pp.267--273. <hal-00722002>
  • M. P. De Lara Castells, Alexander Mitrushchenkov, P. Palmieri, Frédéric Le Quéré, Céline Léonard, et al.. Spin-dependent and coriolis interactions by an improved configuration interaction treatment: predissociation of excited fine structure levels of OH/OD.. Molecular Physics, Taylor & Francis, 2000, 98 (21), pp.1713--1727. <hal-00722008>
  • Céline Léonard, F. Le Quere, P. Rosmus, C. Puzzarini, M. P. D. Castells. Selective vibrational excitations in the OX (X = F, Cl, Br, I) molecules. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2000, 2 (6), pp.1117--1122. <10.1039/a908993d>. <hal-00693804>
  • Céline Léonard, Gilberte Chambaud, P. Rosmus, S. Carter, N. C. Handy, et al.. Large amplitude motion in the X2A1 state of C2B. Journal of Chemical Physics, American Institute of Physics, 2000, 113 (13), pp.5228--5234. <hal-00722010>
  • Céline Léonard, P. Rosmus, M. Wyss, J. P. Maier. Bound electronic states X-1 Sigma(+), a(3)Pi and A(1)Pi of C2B-. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 1999, 1 (8), pp.1827--1832. <10.1039/a901069f>. <hal-00694244>
  • Céline Léonard, P. Rosmus, S. Carter, N. C. Handy. Potential energy function and vibrational states of the electronic ground state of N-4(+). Journal of Physical Chemistry A, American Chemical Society, 1999, 103 (12), pp.1846--1852. <10.1021/jp984062b>. <hal-00693890>
  • M. Hochlaf, Céline Léonard, E. E. Ferguson, P. Rosmus, E. A. Reinsch, et al.. Potential energy function and vibrational states of N2CO+. Journal of Chemical Physics, American Institute of Physics, 1999, 111 (11), pp.4948--4955. <10.1063/1.479754>. <hal-00693857>

Communication dans un congrès15 documents

  • Quy-Dong To, Van Huyen Vu, Guy Lauriat, Céline Léonard. VELOCITY SLIP AND TEMPERATURE JUMP FOR GAS FLOWS PAST ANISOTROPIC SURFACES: ANALYTICAL DERIVATION AND NUMERICALSIMULATION. International Conference on Nanochannels, Microchannels, and Minichannels, Jul 2016, Washington, United States. <hal-01341903>
  • Céline Léonard, Romain Grenier, M. P. De Lara Castells, Quy-Dong To. Multi-step multi-scale ab-initio-assisted modelling: gas flows between solid walls. COST MOLIM working group 3 meeting, Mar 2016, Bratislava, Slovakia. <hal-01316025>
  • Céline Léonard, M. P. De Lara Castells, Grenier R., Quy-Dong To. Studies of the Interactions of He and Ar with a Gold Surface. Helium-mediated Synthesis, Soft-landing and Spectroscopy of Metal Nanoparticles on Surfaces HeSSSMe 2014, Oct 2014, Madrid, Spain. 2014. <hal-01087361>
  • Céline Léonard, V. Brites, R. Tarroni, D.J. Clouthier. The Renner-Teller effect in floppy chain tetra-atomic molecules. CODECS - Workshop, 2013, Madrid, Spain. <hal-00827925>
  • Céline Léonard. Réseau de Chimie Théorique. 29èmes JIREC sur Enseigner une chimie économe et créatrice, 2013, Marne la Vallée, France. <hal-00827927>
  • T. Tung Pham, Quy-Dong To, Guy Lauriat, Céline Léonard. Multiscale study of gas slip flows in nanochannels. 4th ASME Micro/Nanoscale Heat & Mass Transfer International Conference (MNHMT-13), Dec 2013, Hong Kong SAR China. pp.1, 2013. <hal-00826032>
  • T. Tung Pham, Quy-Dong To, Guy Lauriat, Céline Léonard, V. H. Vo. Temperature, surface roughness and anisotropy effects on the tangential momentum accomodation coefficient between Pt(100) AND Ar. 3 rd European Conference on Microfluidics - Microfluidics 2012 - Heidelberg, December 3-5, 2012, Dec 2012, Germany. Proceedings of, pp.1, 2012. <hal-00749274v2>
  • Céline Léonard. Effet Renner-Teller dans les molécules tetra-atomiques linéaires et linéaires-pliées. 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. <hal-00750981>
  • Céline Léonard. Ab initio rovibrational spectroscopy in tetra-atomic molecules. Ecole Chimie ParisTech. Action CM1002 Meeting, TheTIS 2001, Theoretical Tools for In Silico Spectroscopy, Apr 2011, Paris, France. pp.1. <hal-00750984>
  • Céline Léonard. Ro-vibrational spectroscopy in tetra-atomic Renner-Teller molecules. Third French Chinese Workshop in Theoretical Chemistry, Oct 2011, La Colle-sur-Loup, France. <hal-00750982>
  • Quy-Dong To, T. Tung Pham, Céline Léonard, Guy Lauriat, V. Brites. Tangential Momentum Accommodation Coefficient of Argon on Pt(111): a Multi-Scale Study. ICST. First International Conference on Computational Science and Engineering, Dec 2011, Vietnam. <hal-00749292>
  • Céline Léonard. Probabilités de transitions radiatives dans les niveaux rovibroniques de CO2+. Université Paris-Sud. 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. <hal-00751206>
  • Céline Léonard. Theoretical study of the predissociation of the A2Π states of ZnF including quasi-diabatisation of the spin-orbit coupling. CSIC. International Meeting on Atomic and Molecular Physics and Chemistry, Jun 2010, Madrid, Spain. pp.1. <hal-00751053>
  • Céline Léonard. Modélisation de l'interaction électron-molécule dans le système [C,N,O]. Université Rennes. 11ème Rencontre des Chimistes Théoriciens Français, Jun 2008, Dinard, France. pp.1. <hal-00751208>
  • Céline Léonard. Ro-vibrational spectroscopy in tetra-atomic Renner-Teller molecules. The 4th Sino-French Workshop on Molecular Spectroscopy, Dynamics and Quantum Control, Oct 2008, Hefei, China. <hal-00751207>

Autre publication1 document

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