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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

		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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
		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

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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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Proton transfer through the water gossamer.

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

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

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