يعرض 1 - 10 نتائج من 16 نتيجة بحث عن '"Frédéric Le Quéré"', وقت الاستعلام: 0.78s تنقيح النتائج
  1. 1
    Oxidation of Silver Cyanide Ag(CN) 2 – by the OH Radical: From Ab Initio Calculation to Molecular Simulation and to Experiment

    المؤلفون: Sergey A. Denisov, Mehran Mostafavi, Frédéric Le Quéré, Céline Léonard, Daniel Adjei, Pierre Archirel

    المساهمون: Laboratoire Modélisation et Simulation Multi-Echelle (MSME), Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS)-Université Gustave Eiffel, Institut de Chimie Physique (ICP), Institut de Chimie du CNRS (INC)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)

    المصدر: Journal of Physical Chemistry A
    Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (51), pp.10787-10798. ⟨10.1021/acs.jpca.0c08038⟩

    مصطلحات موضوعية: Absorption spectroscopy, Silver cyanide, Ab initio, Disproportionation, 7. Clean energy, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, chemistry.chemical_compound, chemistry, Ab initio quantum chemistry methods, Basic solution, Radiolysis, Thermochemistry, Physical chemistry, Physical and Theoretical Chemistry, ComputingMilieux_MISCELLANEOUS

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ed04916cec56250176ecb1a4f5e8ceeTest
    https://hal.archives-ouvertes.fr/hal-03115112Test


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  2. 2
    Oxidation of Silver Cyanide Ag(CN)

    المؤلفون: Céline, Léonard, Frédéric, Le Quéré, Daniel, Adjei, Sergey A, Denisov, Mehran, Mostafavi, Pierre, Archirel

    المصدر: The journal of physical chemistry. A. 124(51)

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=pmid________::c2e67c2641f0b4b35eeb4d55607fb435Test
    https://pubmed.ncbi.nlm.nih.gov/33315402Test


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  3. 3
    Ab initio investigations on the CaO2+ dication

    المؤلفون: Frédéric Le Quéré, Céline Léonard, Vincent Brites

    المساهمون: Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Université Paris-Est Marne-la-Vallée (UPEM), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS)

    المصدر: Computational and Theoretical Chemistry
    Computational and Theoretical Chemistry, Elsevier, 2015, 1052, pp.1-5. ⟨10.1016/j.comptc.2014.11.009⟩
    Computational and Theoretical Chemistry, 2015, 1052, pp.1-5. ⟨10.1016/j.comptc.2014.11.009⟩

    مصطلحات موضوعية: Double ionization, MRCI+Q, Ab initio, Calcium monoxide, Vibronic states, 010402 general chemistry, CaO, 01 natural sciences, 7. Clean energy, Biochemistry, Dissociation (chemistry), Ab initio quantum chemistry methods, Computer Science::Systems and Control, 0103 physical sciences, Physical and Theoretical Chemistry, Physics::Chemical Physics, Adiabatic process, 010304 chemical physics, Chemistry, Spin–orbit interaction, Condensed Matter Physics, Stable dication, 0104 chemical sciences, Dication, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Spin–orbit coupling, Atomic physics, Ground state

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe07d63b7ebc08fc82693c86528d97daTest
    https://hal-upec-upem.archives-ouvertes.fr/hal-01087358Test


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  4. 4
    Effect of rotations on the generation of coherent internal molecular motion

    المؤلفون: Frédéric Le Quéré, Stephen Hervé, Roberto Marquardt

    المصدر: International Journal of Quantum Chemistry. 99:439-451

    مصطلحات موضوعية: Chemistry, Wave packet, Quantum dynamics, Time evolution, Rotational–vibrational spectroscopy, Condensed Matter Physics, Diatomic molecule, Atomic and Molecular Physics, and Optics, Electric field, Coherent states, Physics::Chemical Physics, Physical and Theoretical Chemistry, Atomic physics, Excitation

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::5363945074b5f187feed0017b8563ba2Test
    https://doi.org/10.1002/qua.10859Test


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  5. 5
    Generation of semiclassical and delocalized vibrational wave packet motion of HF molecules oriented in an external static electric field

    المؤلفون: Roberto Marquardt, Stephen Hervé, Frédéric Le Quéré

    المصدر: The Journal of Chemical Physics. 116:3300-3308

    مصطلحات موضوعية: Photoexcitation, Chemistry, Wave packet, Electric field, Quantum dynamics, Time evolution, General Physics and Astronomy, Semiclassical physics, Rotational–vibrational spectroscopy, Physical and Theoretical Chemistry, Atomic physics, Excitation

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::6002bb0bb6cc966675b27ac560c5580dTest
    https://doi.org/10.1063/1.1436114Test


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  6. 6
    Selective vibrational excitations in the OX (X=F, Cl, Br, I) molecules

    المؤلفون: Maria Pilar de Lara Castells, Frédéric Le Quéré, Pavel Rosmus, Cristina Puzzarini, Céline Léonard

    المساهمون: Laboratoire de Chimie Théorique (LCT), Université Paris-Est Marne-la-Vallée (UPEM)

    المصدر: Physical Chemistry Chemical Physics
    Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2000, 2 (6), pp.1117--1122. ⟨10.1039/a908993d⟩
    Digital.CSIC. Repositorio Institucional del CSIC
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    مصطلحات موضوعية: Chemistry, Ab initio, General Physics and Astronomy, Electronic structure, Potential energy, Diatomic molecule, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Electric dipole moment, Computational chemistry, Ab initio quantum chemistry methods, Molecular vibration, Physics::Atomic Physics, Physical and Theoretical Chemistry, Atomic physics, Electric dipole transition

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c68a98e62d5d7597831b08fc2c77703dTest
    https://doi.org/10.1039/a908993dTest


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  7. 7
    Three dimensional quantum calculation of the visible absorption spectrum of Ar+3

    المؤلفون: Florent Xavier Gadea, Frédéric Le Quéré

    المصدر: The Journal of Chemical Physics. 102:7830-7837

    مصطلحات موضوعية: Dipole, Absorption spectroscopy, Chemistry, Excited state, Photodissociation, General Physics and Astronomy, Physical and Theoretical Chemistry, Atomic physics, Potential energy, Quantum, Symmetry (physics), Curse of dimensionality

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::0ed7a04be658131cad4a92d016317ff3Test
    https://doi.org/10.1063/1.468983Test


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  8. 8
    Ab initio study of the low-lying electronic states of the CaO molecule

    المؤلفون: Vincent Brites, Hossain Khalil, Céline Léonard, Frédéric Le Quéré

    المساهمون: Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Université Paris-Est Marne-la-Vallée (UPEM)

    المصدر: Chemical Physics
    Chemical Physics, Elsevier, 2011, 386 (1-3), pp.50-55. ⟨10.1016/j.chemphys.2011.05.023⟩

    مصطلحات موضوعية: 010304 chemical physics, Chemistry, Ab initio, General Physics and Astronomy, Electronic structure, Configuration interaction, 01 natural sciences, Potential energy, Diatomic molecule, Molecular physics, Dipole, Ab initio quantum chemistry methods, 0103 physical sciences, Physical and Theoretical Chemistry, Atomic physics, 010306 general physics, Basis set

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0542ff40c68893cd447cc54e2a85b611Test
    https://hal.archives-ouvertes.fr/hal-00692838Test


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  9. 9
    Quantum dynamics of van der Waals clusters: Model results for He2Cl2 and Ne2Cl2 fragmentation

    المؤلفون: Frédéric Le Quéré, Stephen Gray

    المصدر: The Journal of Chemical Physics. 98:5396-5407

    مصطلحات موضوعية: Chemistry, Wave packet, Quantum dynamics, Van der Waals molecule, General Physics and Astronomy, Dissociation (chemistry), Helium compounds, symbols.namesake, Excited state, Perpendicular, symbols, Physical and Theoretical Chemistry, Atomic physics, van der Waals force

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::791f1c343c31e2ebd445c8ef5a5f8e2fTest
    https://doi.org/10.1063/1.464912Test


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  10. 10
    Full-dimensional quantum dynamics of vibrationally highly excited NHD2

    المؤلفون: Fabien Gatti, Frédéric Le Quéré, Michaël Sanrey, Roberto Marquardt

    المساهمون: Laboratoire de chimie quantique et de modélisation moléculaire (LCQMM), Université Louis Pasteur - Strasbourg I-Centre National de la Recherche Scientifique (CNRS), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Université Paris-Est Marne-la-Vallée (UPEM), Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

    المصدر: Journal of Chemical Physics
    Journal of Chemical Physics, American Institute of Physics, 2010, 133 (1), pp.174302. ⟨10.1063/1.3496374⟩

    مصطلحات موضوعية: 010304 chemical physics, Chemistry, Quantum dynamics, Kinetics, General Physics and Astronomy, Infrared spectroscopy, 010402 general chemistry, 01 natural sciences, Molecular physics, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Excited state, 0103 physical sciences, Femtosecond, Potential energy surface, Isotopologue, Physical and Theoretical Chemistry, Atomic physics, ComputingMilieux_MISCELLANEOUS, Curse of dimensionality

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7d3455f45ccd60859eb6fc47ab40382Test
    https://pubmed.ncbi.nlm.nih.gov/21054027Test


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