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107 résultats
Développements théoriques de nouveaux dispositifs de détection de gazJTMS 2019 : Journées "Théorie, Modélisation et Simulation", Jun 2019, Paris, France
Communication dans un congrès
hal-03638487v1
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The barrier to inversion of ammoniaChemical Physics Letters, 2003, 370 (3--4), pp.360--365. ⟨10.1016/S0009-2614(03)00107-6⟩
Article dans une revue
istex
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Time-dependent wave packet study on trans-cis isomerization of HONO driven by an external fieldJournal of Chemical Physics, 2007, 127, pp.164315. ⟨10.1063/1.2784553⟩
Article dans une revue
hal-00184763v1
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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
Communication dans un congrès
hal-00751206v1
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Free-path distribution and Knudsen-layer modeling for gaseous flows in the transition regimePhysical Review Online Archive (PROLA), 2015, 91 (2), pp.023015. ⟨10.1103/PhysRevE.91.023015⟩
Article dans une revue
hal-01136333v1
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Effet Renner-Teller dans les molécules tetra-atomiques linéaires et linéaires-pliéesColloque commun de la division de Physique Atomique et Moléculaire et Optique de la SFP et des Journées de Spectroscopie Moléculaire, Jul 2012, Metz, France
Communication dans un congrès
hal-00750981v1
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Direct method of identifying slip and jump coefficients for gas flows using Molecular Dynamics.31st International Symposium on Rarefied Gas Dynamics, Jul 2018, Glasgow, United Kingdom
Communication dans un congrès
hal-04423712v1
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Construction of non-parametric collision model for graphitic wallsNEGF'18, 3rd European Conference on Non-Equilibrium Gas Flows 2018, Feb 2018, Strasbourg, France
Communication dans un congrès
hal-04369228v1
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Mg2H2: New insight on the Mg-Mg bonding and spectroscopic studyJournal of Chemical Physics, 2011, 134, pp.054314. ⟨10.1063/1.3533962⟩
Article dans une revue
hal-00692879v1
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A slip model for micro/nano gas flows induced by body forcesMicrofluidics and Nanofluidics, 2010, 8 (3), pp.417-422. ⟨10.1007/s10404-009-0532-4⟩
Article dans une revue
hal-00714817v1
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The vibrational levels of ammoniaSpectrochimica Acta Part A : Molecular Spectroscopy [1967-1993], 2002, 58 (4), pp.825--838
Article dans une revue
hal-00720871v1
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Examples of high quality Potential Energy Surfaces for Dynamics ApplicationsMOLIM Workshop on Intermolecular Interactions, Oct 2017, Santiago de Compostela, Spain
Communication dans un congrès
hal-01616372v1
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The Selective Population of the Vibrational Levels of Thioformaldehyde.Physical Chemistry Chemical Physics, 2001, 3 (4), pp.508--513
Article dans une revue
hal-00722004v1
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French network of theoretical chemistryAtomic and molecular calculation softwares on massivey parallel machines: present and future, Jun 2015, TGCC, Bruyères-le-Châtel, France
Communication dans un congrès
hal-01798752v1
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VELOCITY SLIP AND TEMPERATURE JUMP FOR GAS FLOWS PAST ANISOTROPIC SURFACES: ANALYTICAL DERIVATION AND NUMERICAL SIMULATIONInternational Conference on Nanochannels, Microchannels, and Minichannels, Jul 2016, Washington, United States
Communication dans un congrès
hal-01341903v1
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Ab initio ro-vibronic spectroscopy of SiCCl (X̃2Π)Journal of Chemical Physics, 2014, 141, pp.034305. ⟨10.1063/1.4889933⟩
Article dans une revue
hal-01064533v1
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Ni/Mn order in LiMn2-xNixO4 (0.38 ≤ x ≤ 0.50) positive electrode material: a gradual temperature-driven sublattice disorder through antiphase boundary defectsISICXXI: 21st International Symposium on Intercalation Compounds, Jun 2023, Nancy, France
Communication dans un congrès
hal-04146866v1
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Theoretical developments of new gas detection devicesMSSC2019 – Ab initio Modelling in Solid State Chemistry, Sep 2019, Londres, United Kingdom
Communication dans un congrès
hal-03638462v1
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Short-Range to Long-Range Ni/Mn Order in LiMn 2– x Ni x O 4 (0.38 ≤ x ≤ 0.50) Positive Electrode Materials: A Gradual Temperature-Driven Sublattice Disorder through Antiphase Boundary DefectsChemistry of Materials, 2022, 34 (7), pp.3152-3167. ⟨10.1021/acs.chemmater.1c04281⟩
Article dans une revue
hal-03639263v1
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A Theoretical Study of the Renner-Teller effect in the X2Pig State of C3Chemical Physics Letters, 2001, 335 (1--2), pp.97--104
Article dans une revue
hal-00721732v1
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Argon Interaction with Gold Surfaces: Ab Initio-Assisted Determination of Pair Ar-Au Potentials for Molecular Dynamics SimulationsJournal of Physical Chemistry A, 2015, 119 (26), pp.6897-6908. ⟨10.1021/acs.jpca.5b03769⟩
Article dans une revue
hal-01236658v1
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Theoretical Study of the A1Pi - X1Sigma+ Transition in C2BChemical Physics, 2001, 264 (3), pp.267--273
Article dans une revue
hal-00722002v1
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Multi-step multi-scale ab-initio-assisted modelling: gas flows between solid wallsCOST MOLIM working group 3 meeting, Mar 2016, Bratislava, Slovakia
Communication dans un congrès
hal-01316025v1
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Theoretical study of the predissociation of the A2Π State of ZnF including quasi-diabatisation of the spin-orbit coupling.Journal of Chemical Physics, 2012, 137 (16), pp.164318. ⟨10.1063/1.4762444⟩
Article dans une revue
hal-00743774v1
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French network of theoretical chemistry5th Chinese-French Workshop in Theoretical Chemistry, May 2015, Strasbourg, France
Communication dans un congrès
hal-01798749v1
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Numerical modeling of dry reforming of methane for hydrogen production: reviewFrench-Singaporean research network programme on Renewable Energy (SINERGIE), Nov 2023, Singapore, Singapore
Communication dans un congrès
hal-04299247v1
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Ab initio study of the low lying electronic states of ZnF and ZnF−Journal of Chemical Physics, 2008, 129 (4), pp.044313. ⟨10.1063/1.2960585⟩
Article dans une revue
hal-00720221v1
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Quasi-particle energies and optical excitations of wurtzite BeO and its nanosheetJournal of Alloys and Compounds, 2016, 682 (15), pp.254-262. ⟨10.1016/j.jallcom.2016.04.288⟩
Article dans une revue
hal-01308725v1
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Ro-vibrational spectroscopy in tetra-atomic Renner-Teller moleculesThird French Chinese Workshop in Theoretical Chemistry, Oct 2011, La Colle-sur-Loup, France
Communication dans un congrès
hal-00750982v1
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Oxidation of Silver Cyanide Ag(CN) 2 – by the OH Radical: From Ab Initio Calculation to Molecular Simulation and to ExperimentJournal of Physical Chemistry A, 2020, 124 (51), pp.10787-10798. ⟨10.1021/acs.jpca.0c08038⟩
Article dans une revue
hal-03115112v1
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