Simple search - Theoretical chemistry

	1 2 3 4 5 6 7 8 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-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-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-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-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-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-01798749v1 Conference papers Céline Léonard. French network of theoretical chemistry 5th Chinese-French Workshop in Theoretical Chemistry, May 2015, Strasbourg, France
	hal-01616372v1 Conference papers Céline Léonard. Examples of high quality Potential Energy Surfaces for Dynamics Applications MOLIM Workshop on Intermolecular Interactions, Oct 2017, Santiago de Compostela, Spain
	hal-01328187v1 Journal articles 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-01382044v1 Journal articles 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-01308725v1 Journal articles 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-01539204v1 Journal articles H. Iwayama, Céline Léonard, F. Le Quere, 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
	hal-01616384v1 Conference papers 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-01811474v1 Journal articles 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-01341903v1 Conference papers 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-01178828v1 Journal articles Alexander O. 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⟩
	hal-01236663v1 Journal articles 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-01087358v1 Journal articles V. Brites, F. Le Quere, 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-01136333v1 Journal articles 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-01432760v1 Journal articles P. Babkevich, Vamshi M. Katukuri, B. Fåk, S. Rols, T. Fennell et al. Magnetic Excitations and Electronic Interactions in Sr 2 CuTeO 6 : A Spin- 1 / 2 Square Lattice Heisenberg Antiferromagnet Physical Review Letters, American Physical Society, 2016, 117 (23), pp.237203. ⟨10.1103/PhysRevLett.117.237203⟩
	hal-02429390v1 Journal articles Cristina Garcia-Iriepa, Madjid Zemmouche, Miguel-Armando Ponce-Vargas, Isabelle Navizet. The role of solvation models on the computed absorption and emission spectra: the case of fireflies oxyluciferin Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (8), pp.4613-4623. ⟨10.1039/C8CP07352J⟩
	hal-01699747v1 Journal articles A. G. Császár, Gilberte Chambaud, Roberto Linguerri, Majdi Hochlaf. Les Mouvements des molécules L'Actualité Chimique, Société chimique de France, 2016
	hal-01601720v1 Conference papers Gilberte Chambaud, Alexander O. Mitrushchenkov, M.T. Hoang, Julien Yvonnet, Mario Lanza. Multi-scale model of piezoelectric sensors: from atoms to continuous media, from theoretical chemistry to mechanics. Nano TN 2016, Feb 2016, Marrakech, Morocco
	hal-01629112v1 Journal articles María Pilar de Lara-Castells, Andreas W. Hauser, Alexander O. Mitrushchenkov, Ricardo Fernández-Perea. Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (42), pp.28621 - 28629. ⟨10.1039/C7CP05869A⟩
	hal-02495188v1 Conference papers Isabelle Navizet. Theoretical studies of fireflies bioluminescence 60 ans du laboratoire de biochimie théorique, IBPC, Chantal Prevost; Fabio Sterpone; Guillaume Stirnemann, Apr 2019, Paris, France
	hal-01223184v1 Conference papers Gilberte Chambaud. Processes in the long range interaction domain: Astro- and Surface Chemistry AMOC2015- Anharmonicity in medium-sized molecules and clusters, Apr 2015, Madrid, Spain
	hal-01223157v1 Journal articles D. Khiri, Gilberte Chambaud. Reaction of CN- with F, Cl, O and S atoms: Attachment or Associative Detachment? Journal of Physical Chemistry A, American Chemical Society, 2015
	hal-02867079v1 Poster communications Alexander O. Mitrushchenkov, María Pilar Delara Castells. Ro-vibrational spectroscopy of molecular hydrogen confined to different carbon nanostructures LCAMS2019, Jun 2019, Regensburg, Germany
	hal-01673653v1 Journal articles Y. Makina, K. Mahjoubi, M. Benoit, N.-E. Jaidane, M. Al-Mogren et al. Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N 2 in an Argon Environment: Clusters, Surfaces, and Matrices Journal of Physical Chemistry A, American Chemical Society, 2017, 121 (21), pp.4093 - 4102. ⟨10.1021/acs.jpca.7b00093⟩
	hal-01810598v1 Journal articles Karim Elhadj Merabti, Sihem Azizi, Roberto Linguerri, Gilberte Chambaud, Muneerah Mogren Al Mogren et al. ‘Electronic and Vibrational Spectroscopy of CsS’ Journal of Physical Chemistry A, American Chemical Society, 2018, ⟨10.1021/acs.jpca.8b02543⟩
	1 2 3 4 5 6 7 8 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 o Export XML-TEI BibTeX EndNote CSV PDF HTML Advanced export... Syndicated feeds RSS ATOM

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-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-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-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-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-01798749v1 Conference papers
Céline Léonard. French network of theoretical chemistry
5th Chinese-French Workshop in Theoretical Chemistry, May 2015, Strasbourg, France

hal-01616372v1 Conference papers
Céline Léonard. Examples of high quality Potential Energy Surfaces for Dynamics Applications
MOLIM Workshop on Intermolecular Interactions, Oct 2017, Santiago de Compostela, Spain

hal-01328187v1 Journal articles
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-01382044v1 Journal articles
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-01308725v1 Journal articles
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-01539204v1 Journal articles
H. Iwayama, Céline Léonard, F. Le Quere, 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

hal-01616384v1 Conference papers
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-01811474v1 Journal articles
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-01341903v1 Conference papers
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-01178828v1 Journal articles
Alexander O. 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⟩

hal-01236663v1 Journal articles
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-01087358v1 Journal articles
V. Brites, F. Le Quere, 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-01136333v1 Journal articles
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-01432760v1 Journal articles
P. Babkevich, Vamshi M. Katukuri, B. Fåk, S. Rols, T. Fennell et al. Magnetic Excitations and Electronic Interactions in Sr 2 CuTeO 6 : A Spin- 1 / 2 Square Lattice Heisenberg Antiferromagnet
Physical Review Letters, American Physical Society, 2016, 117 (23), pp.237203. ⟨10.1103/PhysRevLett.117.237203⟩

hal-02429390v1 Journal articles
Cristina Garcia-Iriepa, Madjid Zemmouche, Miguel-Armando Ponce-Vargas, Isabelle Navizet. The role of solvation models on the computed absorption and emission spectra: the case of fireflies oxyluciferin
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (8), pp.4613-4623. ⟨10.1039/C8CP07352J⟩

hal-01699747v1 Journal articles
A. G. Császár, Gilberte Chambaud, Roberto Linguerri, Majdi Hochlaf. Les Mouvements des molécules
L'Actualité Chimique, Société chimique de France, 2016

hal-01601720v1 Conference papers
Gilberte Chambaud, Alexander O. Mitrushchenkov, M.T. Hoang, Julien Yvonnet, Mario Lanza. Multi-scale model of piezoelectric sensors: from atoms to continuous media, from theoretical chemistry to mechanics.
Nano TN 2016, Feb 2016, Marrakech, Morocco

hal-01629112v1 Journal articles
María Pilar de Lara-Castells, Andreas W. Hauser, Alexander O. Mitrushchenkov, Ricardo Fernández-Perea. Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (42), pp.28621 - 28629. ⟨10.1039/C7CP05869A⟩

hal-02495188v1 Conference papers
Isabelle Navizet. Theoretical studies of fireflies bioluminescence
60 ans du laboratoire de biochimie théorique, IBPC, Chantal Prevost; Fabio Sterpone; Guillaume Stirnemann, Apr 2019, Paris, France

hal-01223184v1 Conference papers
Gilberte Chambaud. Processes in the long range interaction domain: Astro- and Surface Chemistry
AMOC2015- Anharmonicity in medium-sized molecules and clusters, Apr 2015, Madrid, Spain

hal-01223157v1 Journal articles
D. Khiri, Gilberte Chambaud. Reaction of CN- with F, Cl, O and S atoms: Attachment or Associative Detachment?
Journal of Physical Chemistry A, American Chemical Society, 2015

hal-02867079v1 Poster communications
Alexander O. Mitrushchenkov, María Pilar Delara Castells. Ro-vibrational spectroscopy of molecular hydrogen confined to different carbon nanostructures
LCAMS2019, Jun 2019, Regensburg, Germany

hal-01673653v1 Journal articles
Y. Makina, K. Mahjoubi, M. Benoit, N.-E. Jaidane, M. Al-Mogren et al. Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N 2 in an Argon Environment: Clusters, Surfaces, and Matrices
Journal of Physical Chemistry A, American Chemical Society, 2017, 121 (21), pp.4093 - 4102. ⟨10.1021/acs.jpca.7b00093⟩

hal-01810598v1 Journal articles
Karim Elhadj Merabti, Sihem Azizi, Roberto Linguerri, Gilberte Chambaud, Muneerah Mogren Al Mogren et al. ‘Electronic and Vibrational Spectroscopy of CsS’
Journal of Physical Chemistry A, American Chemical Society, 2018, ⟨10.1021/acs.jpca.8b02543⟩

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