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Céline LEONARD

Directrice du laboratoire Modélisation et Simulation Multi Echelle (MSME UMR 8208) Membre élu du Cac de l'Université Gustave Eiffel

Champs-sur-Marne

Bâtiment: Building: Lavoisier

5 boulevard Descartes Champs-sur-Marne 77454 Marne-la-Vallée Cedex 2

Bureau: Office: K34

+33 (0)1 60 95 73 18

Céline LEONARD

Directrice du laboratoire Modélisation et Simulation Multi Echelle (MSME UMR 8208) Membre élu du Cac de l'Université Gustave Eiffel

Activités de recherche

  • Détermination ab initio des surfaces d'énergie potentielle
  • Couplages entre moments angulaires dans la spectroscopie rovibrationnelle
  • Interaction dépendant du temps entre une molécule de 2 à 4 atomes et une impulsion laser ultra-brève
  • Molécules physisorbées
  • Microfluidique

Mes dernières références

My latest references

Liste de publications

Fatima Bouanis, Benjamin Carbonnier, Daniel Grande, Samia Mahouche-Chergui, Mohamed Bensifia, et al.
Détection et suivi de petites molécules polluantes dans l’air ambiant. L'Actualité Chimique, Société chimique de France, 2020, 453, pp.25-30
Fatima Zahra Bouanis, Benjamin Carbonnier, Daniel Grande, Samia Mahouche-Chergui, Mohamed Bensifia, et al.
Développement multi-échelle d’un dispositif de détection et de suivi de petites molécules polluantes dans l’air ambiant. FUTURE Days, Dec 2020, Champs sur Marne, France
Céline Léonard, Frédéric Le Quéré, Daniel Adjei, Sergey Denisov, Mehran Mostafavi, et al.
Oxidation of Silver Cyanide Ag(CN) 2 – by the OH Radical: From Ab Initio Calculation to Molecular Simulation and to Experiment. Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (51), pp.10787-10798
10.1021/acs.jpca.0c08038
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
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
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
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
Céline Léonard
Examples of high quality Potential Energy Surfaces for Dynamics Applications. MOLIM Workshop on Intermolecular Interactions, Oct 2017, Santiago de Compostela, Spain
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
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Iwayama, C. Léonard, F. Le Quéré, S. Carniato, R. Guillemin, et al.. Different timescales in the dissociation dynamics of core-excited CF4 by two internal clocks. Physical Review Letters, American Physical Society, 2017, 119, pp.203203
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
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
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
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
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
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
Janos Sarka, David Lauvergnat, Vincent Brites, Attila Császár, Céline Léonard
Rovibrational energy levels of the F − (H 2 O) and F − (D 2 O) complexes. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (26), pp.17678-17690
10.1039/C6CP02874H
Céline Léonard
French network of theoretical chemistry. 5th Chinese-French Workshop in Theoretical Chemistry, May 2015, Strasbourg, France
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
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
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
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
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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
Alexander Mitrushchenkov, V
Brites, Céline Léonard. Simulation of of the Ã2Σ+–X̃2Π absorption and emission spectra of the SiCCl radical. Molecular Physics, Taylor & Francis, 2015, 113 (13-14), pp.1695-1703
10.1080/00268976.2015.1005707
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
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
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
Céline Léonard, P
Carbonnière, V. Boudon, T. Gabard, D. Talbi. La modélisation des vibrations des molécules: Enjeux et applications. L'Actualité Chimique, Société chimique de France, 2014, pp.49
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Brites, Alexander Mitrushchenkov, K. Peterson, Céline Léonard. Ab initio ro-vibronic spectroscopy of SiCCl (X̃2Π). Journal of Chemical Physics, American Institute of Physics, 2014, 141, pp.034305
10.1063/1.4889933
Quy-Dong To, T
Tung Pham, Guy Lauriat, Céline Léonard. Coefficients d'accommodation et glissement dans les écoulements gazeux : étude par dynamique moléculaire.. 2013
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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 (44), pp.11254-11260
10.1021/jp407811c
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Brites, Céline Léonard. Rovibrational energies of B2H2(X3Σ-g) from an explicitly correlated potential energy surface. Computational and Theoretical Chemistry, Elsevier, 2013, 1025, pp.24-29
10.1016/j.comptc.2013.09.027
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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
Céline Léonard
Réseau de Chimie Théorique. 29èmes JIREC sur Enseigner une chimie économe et créatrice, 2013, Marne la Vallée, France
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
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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
Céline Léonard, V
Brites, R. Tarroni, D.J. Clouthier. The Renner-Teller effect in floppy chain tetra-atomic molecules. CODECS - Workshop, 2013, Madrid, Spain
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
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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
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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
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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
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
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
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
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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
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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
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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
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
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
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
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
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
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Brites, Céline Léonard. Theoretical spectroscopy of the HNCl- anion. Molecular Physics, Taylor & Francis, 2011, 109 (22), pp.2655-2662
10.1080/00268976.2011.628343
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
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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
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
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
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
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
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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
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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
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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
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
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
Gauthier Pasin, Christophe Iung, Fabien Gatti, Falk 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
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
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
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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
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
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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
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
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
Laurent Jutier, Céline Léonard
Ab initio study of the C2O+ cation. Molecular Physics, Taylor & Francis, 2007, 105 (09), pp.1105-1114
10.1080/00268970601181556
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Jutier, Céline Léonard. Ab initio study of the C2O+ cation. Molecular Physics, Taylor & Francis, 2007, 105 (9--10), pp.1105--1114
10.1080/00268970601181556
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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
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
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
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
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
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
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
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
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
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
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
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
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
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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
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
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
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
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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