Density-functional tight-binding: basic concepts and applications to molecules and clusters
Fernand Spiegelman
,
Nathalie Tarrat
,
Jérôme Cuny
,
Léo Dontot
,
Evgeny Posenitskiy
,
et al.
Article dans une revue
hal-02512933v1
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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
Article dans une revue
hal-01847474v1
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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.
Article dans une revue
hal-01529346v1
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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.
Article dans une revue
hal-00874144v1
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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.
Article dans une revue
hal-00861250v1
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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
Article dans une revue
hal-01418247v1
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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.
Article dans une revue
hal-00803728v1
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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.
Article dans une revue
hal-01419954v1
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Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion
Nicolas Cinq
,
Aude Simon
,
Fernand Louisnard
,
Jérôme Cuny
Article dans une revue
hal-04189470v1
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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.
Article dans une revue
hal-02959734v1
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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.
Article dans une revue
hal-00813890v1
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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.
Article dans une revue
hal-01862462v1
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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.
Article dans une revue
hal-01620074v1
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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.
Article dans une revue
istex
hal-00355708v1
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Pesticide interaction with environmentally important cations: A molecular dynamics and DFT study of metamitron and fenhexamid
Bastien Belzunces
,
Sophie Hoyau
,
Jérôme Cuny
,
Fabienne Bessac
Article dans une revue
hal-01619340v1
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Molecular Dynamics Study of the Collision-Induced Reaction of H with CO on Small Water Clusters
Kseniia Korchagina
,
Fernand Spiegelman
,
Jérôme Cuny
Article dans une revue
hal-01684045v1
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Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters
Ibtissam Saouli
,
Sylvain Landron
,
Berislav Peric
,
Ahmed Boutarfaia
,
Cassandre Kouvatas
,
et al.
Article dans une revue
hal-02136446v1
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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.
Article dans une revue
hal-01169312v1
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Photoinduced Ligand Exchange Dynamics of a Polypyridyl Ruthenium Complex in Aqueous Solution
Isabelle M. Dixon
,
Sylvestre Bonnet
,
Fabienne Alary
,
Jérôme Cuny
Article dans une revue
hal-03342731v1
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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.
Article dans une revue
hal-01965494v1
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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
Article dans une revue
hal-01510587v1
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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.
Article dans une revue
hal-01392312v1
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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
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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.
Article dans une revue
istex
hal-00861419v1
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Impact of nuclear quantum effects on the 13C nuclear shielding of linear carboxylates in water
Fernand Louisnard
,
Tzonka Mineva
,
Jérôme Cuny
Article dans une revue
hal-03740620v1
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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
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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
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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
Article dans une revue
hal-01272736v1
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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
Article dans une revue
hal-03483576v1
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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.
Article dans une revue
istex
hal-00824247v1
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