moteur de recherche

Les publications Hal

REFEREED JOURNAL PUBLICATIONS

Publications HAL de celine,leonard de la collection MSME

2018

ref_biblio
Meng Liao, Quy-Dong To, Céline Léonard, Wenlu Yang. Prediction of thermal conductance and friction coefficients at solid-gas interface from statistical learning of collisions. Physical Review E , American Physical Society (APS), 2018. ⟨hal-01873261⟩
Accès au texte intégral et bibtex
https://hal.archives-ouvertes.fr/hal-01873261/file/main.pdf BibTex
ref_biblio
Meng Liao, Quy-Dong To, Céline Léonard, Vincent Monchiet. Non-parametric wall model and methods of identifying boundary conditions for moments in gas flow equations. Physics of Fluids, American Institute of Physics, 2018, 30, pp.032008. ⟨10.1063/1.5016278⟩. ⟨hal-01742162⟩
Accès au texte intégral et bibtex
https://hal-upec-upem.archives-ouvertes.fr/hal-01742162/file/-pdf_archive-PHFLE6-vol_30-iss_3-032008_1_am.pdf BibTex
ref_biblio
Meng Liao, Romain Grenier, Quy-Dong To, María Pilar de Lara-Castells, Céline Léonard. Helium and argon interactions with gold surfaces: Ab initio-assisted determination of the He-Au pairwise potential. Application to accommodation coefficients determination. Journal of Physical Chemistry C, American Chemical Society, 2018, 122 (26), pp.14606-14614. ⟨10.1021/acs.jpcc.8b03555⟩. ⟨hal-01811474⟩
Accès au bibtex
BibTex

2017

ref_biblio
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, American Institute of Physics, 2017, 146 (1), ⟨10.1063/1.4973384 ⟩. ⟨hal-01417931⟩
Accès au texte intégral et bibtex
https://hal-upec-upem.archives-ouvertes.fr/hal-01417931/file/mainR2.pdf BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2016

ref_biblio
Janos Sarka, David Lauvergnat, Vincent Brites, Attila G. Császár, Céline Léonard. Rovibrational energy levels of the F-(H2O) and F-(D2O) complexes. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18, pp.17678 - 17690. ⟨10.1039/C6CP02874H⟩. ⟨hal-01328187⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2015

ref_biblio
V. Brites, Frédéric Le Quéré, Céline Léonard. Ab initio investigations on the CaO2+ dication. Computational and Theoretical Chemistry, Elsevier, 2015, 1052, pp.1-5. ⟨10.1016/j.comptc.2014.11.009⟩. ⟨hal-01087358⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2014

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2013

ref_biblio
V. Brites, Céline Léonard. Rovibrational energies of B2H2 (X3Sigmag-) from an explicitly correlated potential energy surface. Computational and Theoretical Chemistry, Elsevier, 2013, 1025 (XX), pp.24-29. ⟨10.1016/j.comptc.2013.09.027⟩. ⟨hal-00872470⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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, Springer-Verlag, 2013, 86 (4), pp.164. ⟨10.1140/epjb/e2013-30809-9⟩. ⟨hal-00787400⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2012

ref_biblio
V. Brites, Céline Léonard. Electronic states and rovibrational spectroscopy of the HAlF+ and HAlCl+ cations. Computational and Theoretical Chemistry, Elsevier, 2012, 997 (--), pp.19-24. ⟨10.1016/j.comptc.2012.07.028⟩. ⟨hal-00731522⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au texte intégral et bibtex
https://hal-upec-upem.archives-ouvertes.fr/hal-00749278/file/MS_Pham_al_PRE_revisedfinal.pdf BibTex

2011

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2010

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au texte intégral et bibtex
https://hal-upec-upem.archives-ouvertes.fr/hal-00714817/file/publi-2010-hal-00714817-to-al-microfluid-nanofluid.pdf BibTex

2009

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2008

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
Céline Léonard, M. Diehr, P. Rosmus, W. C. Maguire. Radiative transition probabilities in the X2Πg state of CO2+. Journal of Quantitative Spectroscopy and Radiative Transfer, Elsevier, 2008, 109 (4), pp.535-548. ⟨10.1016/j.jqsrt.2007.07.011⟩. ⟨hal-00693582⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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. ⟨10.1063/1.2991411⟩. ⟨hal-00828685⟩
Accès au bibtex
BibTex
ref_biblio
Falk Richter, Gauthier Pasin, Christophe Iung, Fabien Gatti, 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), ⟨10.1063/1.2991411⟩. ⟨hal-01622998⟩
Accès au bibtex
BibTex

2007

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
Falk Richter, Fabien Gatti, Céline Léonard, Frédéric Le Quéré, 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 (16), ⟨10.1063/1.2784553⟩. ⟨hal-01622994⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2005

ref_biblio
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⟩
Accès au bibtex
BibTex

2004

ref_biblio
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⟩
Accès au bibtex
BibTex

2003

ref_biblio
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⟩
Accès au bibtex
BibTex

2002

ref_biblio
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⟩
Accès au bibtex
BibTex

2001

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2000

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

COMMUNICATIONS IN INTERNATIONAL AND NATIONAL CONFERENCES

Publications HAL de celine,leonard de la collection MSME

2019

ref_biblio
Céline Léonard. Des calculs ab-initio aux méthodes des milieux continus : Modélisation des phénomènes d’interface pour le transport. Rencontres prospectives 2019 du RFCT : Modélisations multi-échelles, Jun 2019, Nantes, France. ⟨hal-02153829⟩
Accès au bibtex
BibTex

2018

ref_biblio
Meng Liao, Quy-Dong To, Céline Léonard, Wenlu Yang. Prediction of thermal conductance and friction coefficients at solid-gas interface from statistical learning of collisions. Physical Review E , American Physical Society (APS), 2018. ⟨hal-01873261⟩
Accès au texte intégral et bibtex
https://hal.archives-ouvertes.fr/hal-01873261/file/main.pdf BibTex
ref_biblio
Meng Liao, Quy-Dong To, Céline Léonard, Vincent Monchiet. Non-parametric wall model and methods of identifying boundary conditions for moments in gas flow equations. Physics of Fluids, American Institute of Physics, 2018, 30, pp.032008. ⟨10.1063/1.5016278⟩. ⟨hal-01742162⟩
Accès au texte intégral et bibtex
https://hal-upec-upem.archives-ouvertes.fr/hal-01742162/file/-pdf_archive-PHFLE6-vol_30-iss_3-032008_1_am.pdf BibTex
ref_biblio
Meng Liao, Romain Grenier, Quy-Dong To, María Pilar de Lara-Castells, Céline Léonard. Helium and argon interactions with gold surfaces: Ab initio-assisted determination of the He-Au pairwise potential. Application to accommodation coefficients determination. Journal of Physical Chemistry C, American Chemical Society, 2018, 122 (26), pp.14606-14614. ⟨10.1021/acs.jpcc.8b03555⟩. ⟨hal-01811474⟩
Accès au bibtex
BibTex

2017

ref_biblio
Céline Léonard. Examples of high quality Potential Energy Surfaces for Dynamics Applications. Quantum Dynamics with the Multi-Configuration Time-Dependent Hartree (MCTDH) method : future and perspectives, Sep 2017, Orsay, France. ⟨hal-01616384⟩
Accès au bibtex
BibTex
ref_biblio
Céline Léonard. Examples of high quality Potential Energy Surfaces for Dynamics Applications. MOLIM Workshop on Intermolecular Interactions, Oct 2017, Santiago de Compostela, Spain. ⟨hal-01616372⟩
Accès au bibtex
BibTex
ref_biblio
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, American Institute of Physics, 2017, 146 (1), ⟨10.1063/1.4973384 ⟩. ⟨hal-01417931⟩
Accès au texte intégral et bibtex
https://hal-upec-upem.archives-ouvertes.fr/hal-01417931/file/mainR2.pdf BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2016

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
Janos Sarka, David Lauvergnat, Vincent Brites, Attila G. Császár, Céline Léonard. Rovibrational energy levels of the F-(H2O) and F-(D2O) complexes. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18, pp.17678 - 17690. ⟨10.1039/C6CP02874H⟩. ⟨hal-01328187⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
Quy-Dong To, van Huyen Vu, Guy Lauriat, Céline Léonard. VELOCITY SLIP AND TEMPERATURE JUMP FOR GAS FLOWS PAST ANISOTROPIC SURFACES: ANALYTICAL DERIVATION AND NUMERICAL SIMULATION. International Conference on Nanochannels, Microchannels, and Minichannels, Jul 2016, Washington, United States. ⟨hal-01341903⟩
Accès au bibtex
BibTex

2015

ref_biblio
V. Brites, Frédéric Le Quéré, Céline Léonard. Ab initio investigations on the CaO2+ dication. Computational and Theoretical Chemistry, Elsevier, 2015, 1052, pp.1-5. ⟨10.1016/j.comptc.2014.11.009⟩. ⟨hal-01087358⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
Céline Léonard. French network of theoretical chemistry. Atomic and molecular calculation softwares on massivey parallel machines: present and future, Jun 2015, TGCC, Bruyères-le-Châtel, France. ⟨hal-01798752⟩
Accès au bibtex
BibTex
ref_biblio
Céline Léonard. French network of theoretical chemistry. 5th Chinese-French Workshop in Theoretical Chemistry, May 2015, Strasbourg, France. ⟨hal-01798749⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2014

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
Frédéric Le Quéré, Céline Léonard. DETERMINATION OF RESONANCE CHARACTERISTICS BY PRONY ANALYSIS OF AN AUTOCORRELATION FUNCTION.. Workshop High Dimensional Quantum Dynamics 2014, Sep 2014, Colmar, France. ⟨hal-01646666⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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. ⟨hal-01087361⟩
Accès au bibtex
BibTex

2013

ref_biblio
V. Brites, Céline Léonard. Rovibrational energies of B2H2 (X3Sigmag-) from an explicitly correlated potential energy surface. Computational and Theoretical Chemistry, Elsevier, 2013, 1025 (XX), pp.24-29. ⟨10.1016/j.comptc.2013.09.027⟩. ⟨hal-00872470⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
Frédéric Le Quéré, Céline Léonard. Determination of resonance characteristics by Prony analysis of an autocorrelation function.. CODECS 2013 Workshop. San Lorenzo de el Escorial, Madrid, 18th –22nd April, 2013, Apr 2013, Madrid, Spain. ⟨hal-01646660⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
Céline Léonard. Réseau de Chimie Théorique. 29èmes JIREC sur Enseigner une chimie économe et créatrice, 2013, Marne la Vallée, France. ⟨hal-00827927⟩
Accès au bibtex
BibTex
ref_biblio
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, Springer-Verlag, 2013, 86 (4), pp.164. ⟨10.1140/epjb/e2013-30809-9⟩. ⟨hal-00787400⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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. ⟨hal-00826032⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2012

ref_biblio
V. Brites, Céline Léonard. Electronic states and rovibrational spectroscopy of the HAlF+ and HAlCl+ cations. Computational and Theoretical Chemistry, Elsevier, 2012, 997 (--), pp.19-24. ⟨10.1016/j.comptc.2012.07.028⟩. ⟨hal-00731522⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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. pp.1. ⟨hal-00749274v2⟩
Accès au texte intégral et bibtex
https://hal-upec-upem.archives-ouvertes.fr/hal-00749274/file/abstract1.pdf BibTex
ref_biblio
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⟩
Accès au texte intégral et bibtex
https://hal-upec-upem.archives-ouvertes.fr/hal-00749278/file/MS_Pham_al_PRE_revisedfinal.pdf BibTex

2011

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
Céline Léonard. Ab initio rovibrational spectroscopy in tetra-atomic molecules. Action CM1002 Meeting, TheTIS 2001, Theoretical Tools for In Silico Spectroscopy, Apr 2011, Paris, France. pp.1. ⟨hal-00750984⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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. First International Conference on Computational Science and Engineering, Dec 2011, Vietnam. ⟨hal-00749292⟩
Accès au bibtex
BibTex

2010

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
Céline Léonard. Theoretical study of the predissociation of the A2Π states of ZnF including quasi-diabatisation of the spin-orbit coupling. International Meeting on Atomic and Molecular Physics and Chemistry, Jun 2010, Madrid, Spain. pp.1. ⟨hal-00751053⟩
Accès au bibtex
BibTex
ref_biblio
Céline Léonard. Probabilités de transitions radiatives dans les niveaux rovibroniques de CO2+. 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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au texte intégral et bibtex
https://hal-upec-upem.archives-ouvertes.fr/hal-00714817/file/publi-2010-hal-00714817-to-al-microfluid-nanofluid.pdf BibTex

2009

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2008

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
Céline Léonard. Modélisation de l'interaction électron-molécule dans le système [C,N,O]. 11ème Rencontre des Chimistes Théoriciens Français, Jun 2008, Dinard, France. pp.1. ⟨hal-00751208⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
Céline Léonard, M. Diehr, P. Rosmus, W. C. Maguire. Radiative transition probabilities in the X2Πg state of CO2+. Journal of Quantitative Spectroscopy and Radiative Transfer, Elsevier, 2008, 109 (4), pp.535-548. ⟨10.1016/j.jqsrt.2007.07.011⟩. ⟨hal-00693582⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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. ⟨10.1063/1.2991411⟩. ⟨hal-00828685⟩
Accès au bibtex
BibTex
ref_biblio
Falk Richter, Gauthier Pasin, Christophe Iung, Fabien Gatti, 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), ⟨10.1063/1.2991411⟩. ⟨hal-01622998⟩
Accès au bibtex
BibTex

2007

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
Falk Richter, Fabien Gatti, Céline Léonard, Frédéric Le Quéré, 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 (16), ⟨10.1063/1.2784553⟩. ⟨hal-01622994⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2005

ref_biblio
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⟩
Accès au bibtex
BibTex

2004

ref_biblio
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⟩
Accès au bibtex
BibTex

2003

ref_biblio
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⟩
Accès au bibtex
BibTex

2002

ref_biblio
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⟩
Accès au bibtex
BibTex

2001

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

2000

ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex
ref_biblio
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⟩
Accès au bibtex
BibTex

INVITED CONFERENCES

2017

ref_biblio
Céline Léonard. Examples of high quality Potential Energy Surfaces for Dynamics Applications. Quantum Dynamics with the Multi-Configuration Time-Dependent Hartree (MCTDH) method : future and perspectives, Sep 2017, Orsay, France. ⟨hal-01616384⟩
Accès au bibtex
ref_biblio
Céline Léonard. Examples of high quality Potential Energy Surfaces for Dynamics Applications. MOLIM Workshop on Intermolecular Interactions, Oct 2017, Santiago de Compostela, Spain. ⟨hal-01616372⟩
Accès au bibtex

2016

ref_biblio
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⟩
Accès au bibtex

2015

ref_biblio
Céline Léonard. French network of theoretical chemistry. Atomic and molecular calculation softwares on massivey parallel machines: present and future, Jun 2015, TGCC, Bruyères-le-Châtel, France. ⟨hal-01798752⟩
Accès au bibtex
ref_biblio
Céline Léonard. French network of theoretical chemistry. 5th Chinese-French Workshop in Theoretical Chemistry, May 2015, Strasbourg, France. ⟨hal-01798749⟩
Accès au bibtex

2014

ref_biblio
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. ⟨hal-01087361⟩
Accès au bibtex

2013

ref_biblio
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⟩
Accès au bibtex
ref_biblio
Céline Léonard. Réseau de Chimie Théorique. 29èmes JIREC sur Enseigner une chimie économe et créatrice, 2013, Marne la Vallée, France. ⟨hal-00827927⟩
Accès au bibtex

2012

ref_biblio
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⟩
Accès au bibtex

2011

ref_biblio
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⟩
Accès au bibtex

2008

ref_biblio
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⟩
Accès au bibtex

INVITED CHAPTERS IN BOOKS

Publications HAL de celine,leonard de la collection MSME

BOOKS

GUEST EDITOR OF BOOK SERIES