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Theoretical chemistry

	1 2 3 4 5 6 7 8 9 10 Suivant Dernière	Relevance Author A→Z Author Z→A Title A→Z Title Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante 30 results per page 50 results per page 100 results per page Merci d'indiquer la raison de votre demande o Export XML-TEI BibTeX EndNote CSV PDF HTML Advanced export... Syndicated feeds RSS ATOM
	hal-00692708v1 Journal articles V. Brites, L. Jutier. New ab initio study of the spectroscopy of HCNH+ Journal of Molecular Spectroscopy, Elsevier, 2012, 271 (1), pp.25-32. ⟨10.1016/j.jms.2011.11.004⟩
	hal-00692885v1 Journal articles L. Jutier. A new basis set for molecular bending degrees of freedom Journal of Chemical Physics, American Institute of Physics, 2010, 133 (3), ⟨10.1063/1.3462244⟩
	hal-00692824v1 Journal articles V. Brites. Theoretical study of the low-lying electronic states of the CN(2+) dication Computational and Theoretical Chemistry, Elsevier, 2011, 969 (1-3), pp.13--16. ⟨10.1016/j.comptc.2011.05.005⟩
	hal-01076267v1 Journal articles Marie Guitou, A. K. Belyaev, A. Spielfiedel, N. Feautrier, P. S. Barklem. Mg-H collision rates for non-LTE determination of stellar atmospheric parameters Journal of Physics: Conference Series, IOP Publishing, 2012, 21st International Conference on Spectral Line Shapes (ICSLS) Jun 2012 St Petersburg, 397 (1), pp.012053. ⟨10.1088/1742-6596/397/1/012053⟩
	hal-00716139v1 Journal articles L. Jutier, Céline Léonard, Fabien 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-01873261v1 Journal articles 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-01066863v1 Journal articles 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-01316025v1 Conference papers 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-01646666v1 Poster communications F. Le Quere, Céline Léonard. DETERMINATION OF RESONANCE CHARACTERISTICS BY PRONY ANALYSIS OF AN AUTOCORRELATION FUNCTION. Workshop High Dimensional Quantum Dynamics 2014, Sep 2014, Colmar, France
	hal-01646660v1 Poster communications F. Le Quere, 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-00184763v1 Journal articles Falk Richter, Fabien Gatti, Céline Léonard, F. 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-01236658v1 Journal articles 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-00875353v1 Journal articles H. Khalil, F. Le Quere, 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⟩
	hal-00720228v1 Journal articles 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-03115112v1 Journal articles 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⟩
	hal-00692707v1 Journal articles H. Khalil, F. Le Quere, 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-00692868v1 Journal articles 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-00692879v1 Journal articles 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-00692604v1 Journal articles 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-00790174v1 Journal articles V. Brites, Alexander O. 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-02153829v1 Conference papers 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-00749274v2 Conference papers 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-00751208v1 Conference papers 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-00751206v1 Conference papers 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-00750982v1 Conference papers 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-00750984v1 Conference papers 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-00750981v1 Conference papers 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-00749292v1 Conference papers 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-01798752v1 Conference papers 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-00743774v1 Journal articles Céline Léonard, F. Le Quere. 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⟩
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