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	Pour les 46 documents Envoyer sur ORCID RSS ATOM Exporter BibTeX XML-TEI CSV RTF EndNote PDF HTML Export avancé	Page : Page précédente 1 2 Page suivante	triés par Pertinence Auteur A→Z Auteur Z→A Titre A→Z Titre Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante

		Shape modulation of octanuclear Cu(I) or Ag(I) dichalcogeno template clusters with respect to the nature of their encapsulated anions: a combined theoretical and experimental investigation Camille Latouche , Samia Kahlal , Eric Furet , Ping-Kuei Liao , Yan-Ru Lin , et al. Inorganic Chemistry, 2013, 52 (13), pp.7752-7765. ⟨10.1021/ic400959a⟩ Article dans une revue hal-00874144v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Synthesis, Electronic and Crystal Structures, and Physical Studies of the Superconductor Cs1Mo12S14, Final Step of the Condensation of the Mo6L8iL6a Unit Patrick Gougeon , Diala Salloum , Jérôme Cuny , Laurent Le Pollès , Marie Le Floch , et al. Inorganic Chemistry, 2009, 48 (17), pp.8337-8341. ⟨10.1021/ic900960g⟩ Article dans une revue hal-00861250v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		95Mo solid-state nuclear magnetic resonance spectroscopy and quantum simulations : synergetic tools for the study of molybdenum cluster materials. Jérôme Cuny , Stéphane Cordier , Christiane Perrin , Chris J Pickard , Laurent Delevoye , et al. Inorganic Chemistry, 2013, 52 (2), pp.617-27. ⟨10.1021/ic301648s⟩ Article dans une revue hal-00803728v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Structural Characterization of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding Approach Kseniia Korchagina , Aude Simon , Mathias Rapacioli , Fernand Spiegelman , Jérôme Cuny Journal of Physical Chemistry A, 2016, 120 (45), pp.9089-9100. ⟨10.1021/acs.jpca.6b08251⟩ Article dans une revue hal-01418247v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Density-functional tight-binding: basic concepts and applications to molecules and clusters Fernand Spiegelman , Nathalie Tarrat , Jérôme Cuny , Léo Dontot , Evgeny Posenitskiy , et al. Advances in Physics: X, 2020, 5 (1), pp.1710252. ⟨10.1080/23746149.2019.1710252⟩ Article dans une revue hal-02512933v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold Jérôme Cuny , Nathalie Tarrat , Fernand Spiegelman , Arthur Huguenot , Mathias Rapacioli Journal of Physics: Condensed Matter, 2018, 30 (30), pp.303001. ⟨10.1088/1361-648X/aacd6c⟩ Article dans une revue hal-01847474v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level Nathalie Tarrat , Mathias Rapacioli , Jérôme Cuny , Joseph Morillo , Jean-Louis Heully , et al. Computational and Theoretical Chemistry, 2017, 1107, pp.102-114. ⟨10.1016/j.comptc.2017.01.022⟩ Article dans une revue hal-01529346v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion Nicolas Cinq , Aude Simon , Fernand Louisnard , Jérôme Cuny Journal of Physical Chemistry B, 2023, 127 (35), pp.7590-7601. ⟨10.1021/acs.jpcb.3c03479⟩ Article dans une revue hal-04189470v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		95Mo nuclear magnetic resonance parameters of molybdenum hexacarbonyl from density functional theory: appraisal of computational and geometrical parameters. Jérôme Cuny , Kateryna Sykina , Bruno Fontaine , Laurent Le Pollès , Chris J. Pickard , et al. Physical Chemistry Chemical Physics, 2011, 13 (43), pp.19471-9. ⟨10.1039/c1cp22289a⟩ Article dans une revue hal-00813890v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Theoretical investigation of the solid–liquid phase transition in protonated water clusters Kseniia Korchagina , Aude Simon , Mathias Rapacioli , Fernand Spiegelman , Jean-Marc L'Hermite , et al. Physical Chemistry Chemical Physics, 2017, 19 (40), pp.27288-27298. ⟨10.1039/C7CP04863G⟩ Article dans une revue hal-01620074v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges Jérôme Cuny , Jesus C. Calatayud , Narjes Ansari , Ali A. Hassanali , Mathias Rapacioli , et al. Journal of Physical Chemistry B, 2020, 124 (34), pp.7421-7432. ⟨10.1021/acs.jpcb.0c04167⟩ Article dans une revue hal-02959734v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Keto-polymethines: a versatile class of dyes with outstanding spectroscopic properties for in cellulo and in vivo two-photon microscopy imaging Simon Pascal , Sandrine Denis-Quanquin , Florence Appaix , Alain Duperray , Alexei Grichine , et al. Chemical Science, 2017, 8 (1), pp.381 - 394. ⟨10.1039/C6SC02488B⟩ Article dans une revue hal-01419954v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Metal Atom Clusters as Building Blocks for Multifunctional Proton-Conducting Materials: Theoretical and Experimental Characterization Gilles Daigre , Jérôme Cuny , P. Lemoine , Maria Amela-Cortes , Serge Paofai , et al. Inorganic Chemistry, 2018, 57 (16), pp.9814-9825. ⟨10.1021/acs.inorgchem.8b00340⟩ Article dans une revue hal-01862462v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Synthesis, crystal and electronic structures, and magnetic properties of LiLn9Mo16O35 (Ln = La, Ce, Pr, and Nd) compounds containing the original cluster Mo16O36. Patrick Gougeon , Philippe Gall , Jérôme Cuny , Régis Gautier , Laurent Le Pollès , et al. Chemistry - A European Journal, 2011, 17 (49), pp.13806-13. ⟨10.1002/chem.201101995⟩ Article dans une revue istex hal-00824247v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Impact of nuclear quantum effects on the 13C nuclear shielding of linear carboxylates in water Fernand Louisnard , Tzonka Mineva , Jérôme Cuny Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2022, 141 (7), pp.36. ⟨10.1007/s00214-022-02894-6⟩ Article dans une revue hal-03740620v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Collision-induced dissociation of protonated uracil water clusters probed by molecular dynamics simulations Sébastien Zamith , Linjie Zheng , Jérôme Cuny , Jean-Marc L'Hermite , Mathias Rapacioli Physical Chemistry Chemical Physics, 2021, 23 (48), pp.27404-27416. ⟨10.1039/D1CP03228C⟩ Article dans une revue hal-03483576v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation Jérôme Cuny , Yu Xie , Chris J. Pickard , Ali A. Hassanali Journal of Chemical Theory and Computation, 2016, 12 (2), pp.765-773. ⟨10.1021/acs.jctc.5b01006⟩ Article dans une revue hal-01272736v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Chimie théorique et étude du devenir de composés organiques dans l'environnement grâce à l'outil TyPol Fabienne Bessac , Rémi Servien , Enrique Barriuso , Carole Bedos , Bastien Belzunces , et al. International congress "Transitions 2020 - Ecological transitions in transactions and actions" - Colloque international de recherche interdisciplinaire Transitions Ecologiques en transactions et actions, Jun 2020, Toulouse, France. pp.116-118 Communication dans un congrès hal-03277856v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Proton transfer through the water gossamer. Ali Hassanali , Federico Giberti , Jérôme Cuny , Thomas D Kühne , Michele Parrinello Proceedings of the National Academy of Sciences of the United States of America, 2013, 110 (34), pp.13723-8. ⟨10.1073/pnas.1306642110⟩ Article dans une revue hal-00860370v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry. Jérôme Cuny , Sabri Messaoudi , Veronique Alonzo , Eric Furet , Jean-François Halet , et al. Journal of Computational Chemistry, 2008, 29 (13), pp.2279-87. ⟨10.1002/jcc.21028⟩ Article dans une revue istex hal-00355708v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Molecular Dynamics Study of the Collision-Induced Reaction of H with CO on Small Water Clusters Kseniia Korchagina , Fernand Spiegelman , Jérôme Cuny Journal of Physical Chemistry A, 2017, 121 (49), pp.9485-9494. ⟨10.1021/acs.jpca.7b09217⟩ Article dans une revue hal-01684045v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Pesticide interaction with environmentally important cations: A molecular dynamics and DFT study of metamitron and fenhexamid Bastien Belzunces , Sophie Hoyau , Jérôme Cuny , Fabienne Bessac Computational and Theoretical Chemistry, 2017, 1117, pp.220-234. ⟨10.1016/j.comptc.2017.08.003⟩ Article dans une revue hal-01619340v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters Ibtissam Saouli , Sylvain Landron , Berislav Peric , Ahmed Boutarfaia , Cassandre Kouvatas , et al. Journal of Structural Chemistry, 2019, 60 (3), pp.412-419. ⟨10.1134/S0022476619030090⟩ Article dans une revue hal-02136446v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons Luiz F. L. Oliveira , Jérôme Cuny , Maxime Morinière , Léo Dontot , Aude Simon , et al. Physical Chemistry Chemical Physics, 2015, 17 (26), pp.17079-17089. ⟨10.1039/C5CP02099A⟩ Article dans une revue hal-01169312v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Photoinduced Ligand Exchange Dynamics of a Polypyridyl Ruthenium Complex in Aqueous Solution Isabelle M. Dixon , Sylvestre Bonnet , Fabienne Alary , Jérôme Cuny Journal of Physical Chemistry Letters, 2021, 12 (30), pp.7278-7284. ⟨10.1021/acs.jpclett.1c01424⟩ Article dans une revue hal-03342731v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Density functional theory calculations of 95Mo NMR parameters in solid-state compounds. Jérôme Cuny , Eric Furet , Régis Gautier , Laurent Le Pollès , Chris J. Pickard , et al. ChemPhysChem, 2009, 10 (18), pp.3320-9. ⟨10.1002/cphc.200900586⟩ Article dans une revue istex hal-00861419v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study Jérôme Cuny , Kseniia Korchagina , Chemseddine Menakbi , Tzonka Mineva Journal of Molecular Modeling, 2017, 23 (72), ⟨10.1007/s00894-017-3265-4⟩ Article dans une revue hal-01510587v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Contribution of the density-functional-based tight binding scheme to the description of water clusters: methods, applications and extension to bulk systems Aude Simon , Mathias Rapacioli , Eric Michoulier , Linjie Zheng , Kseniia Korchagina , et al. Molecular Simulation, 2019, 45 (4-5), pp.249-268. ⟨10.1080/08927022.2018.1554903⟩ Article dans une revue hal-01965494v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Aqueous solutions: state of the art in ab initio molecular dynamics Ali A. Hassanali , Jérôme Cuny , Vincenzo Verdolino , Michele Parrinello Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2014, 372, pp.20120482. ⟨10.1098/rsta.2012.0482⟩ Article dans une revue hal-00954590v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk Luiz F.L. Oliveira , Nathalie Tarrat , Jérôme Cuny , Joseph Morillo , Didier Lemoine , et al. Journal of Physical Chemistry A, 2016, 120 (42), pp.8469-8483. ⟨10.1021/acs.jpca.6b09292⟩ Article dans une revue hal-01392312v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

Filtrer vos résultats

Shape modulation of octanuclear Cu(I) or Ag(I) dichalcogeno template clusters with respect to the nature of their encapsulated anions: a combined theoretical and experimental investigation

Synthesis, Electronic and Crystal Structures, and Physical Studies of the Superconductor Cs1Mo12S14, Final Step of the Condensation of the Mo6L8iL6a Unit

95Mo solid-state nuclear magnetic resonance spectroscopy and quantum simulations : synergetic tools for the study of molybdenum cluster materials.

Structural Characterization of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding Approach

Density-functional tight-binding: basic concepts and applications to molecules and clusters

Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold

Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level

Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion

95Mo nuclear magnetic resonance parameters of molybdenum hexacarbonyl from density functional theory: appraisal of computational and geometrical parameters.

Theoretical investigation of the solid–liquid phase transition in protonated water clusters

Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges

Keto-polymethines: a versatile class of dyes with outstanding spectroscopic properties for in cellulo and in vivo two-photon microscopy imaging

Metal Atom Clusters as Building Blocks for Multifunctional Proton-Conducting Materials: Theoretical and Experimental Characterization

Synthesis, crystal and electronic structures, and magnetic properties of LiLn9Mo16O35 (Ln = La, Ce, Pr, and Nd) compounds containing the original cluster Mo16O36.

Impact of nuclear quantum effects on the 13C nuclear shielding of linear carboxylates in water

Collision-induced dissociation of protonated uracil water clusters probed by molecular dynamics simulations

Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation

Chimie théorique et étude du devenir de composés organiques dans l'environnement grâce à l'outil TyPol

Proton transfer through the water gossamer.

DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry.

Molecular Dynamics Study of the Collision-Induced Reaction of H with CO on Small Water Clusters

Pesticide interaction with environmentally important cations: A molecular dynamics and DFT study of metamitron and fenhexamid

Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters

Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons

Photoinduced Ligand Exchange Dynamics of a Polypyridyl Ruthenium Complex in Aqueous Solution

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study

Contribution of the density-functional-based tight binding scheme to the description of water clusters: methods, applications and extension to bulk systems

Aqueous solutions: state of the art in ab initio molecular dynamics

Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk