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	Pour les 66 documents Envoyer sur ORCID RSS ATOM Exporter BibTeX XML-TEI CSV RTF EndNote PDF HTML Export avancé	Page : Page précédente 1 2 3 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

		Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces” Stephan N. Steinmann , Paul Fleurat-Lessard , Andreas W. Götz , Carine Michel , Rodrigo Ferreira de Morais , et al. Journal of Computational Chemistry, 2017, 38 (24), pp.2127-2129. ⟨10.1002/jcc.24861⟩ Article dans une revue hal-01561684v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Template Synthesis of NPN′ Pincer-type Ligands at Titanium Using an Ambiphilic Phosphide Scaffold Alex Moerman , E. Daiann Sosa Carrizo , Benjamin Théron , Hélène Cattey , Pierre Le Gendre , et al. Inorganic Chemistry, 2022, 61 (19), pp.7642-7653. ⟨10.1021/acs.inorgchem.2c00917⟩ Article dans une revue hal-03815412v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Antioxidant Properties of Ergosterol and Its Role in Yeast Resistance to Oxidation Sébastien Dupont , Paul Fleurat-Lessard , Richtier Gonçalves Cruz , Céline Lafarge , Cédric Grangeteau , et al. Antioxidants , 2021, 10 (7), pp.1-21. ⟨10.3390/antiox10071024⟩ Article dans une revue hal-03277957v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools Cloé Azarias , Miguel-Armando Ponce-Vargas , Isabelle Navizet , Paul Fleurat-Lessard , Anthony Romieu , et al. Physical Chemistry Chemical Physics, 2018, 20 (17), pp.12120-12128. ⟨10.1039/C8CP01587B⟩ Article dans une revue hal-01769653v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Molecular adsorption at Pt(111). How accurate are DFT functionals? Sarah Gautier , Stephan N. Steinmann , Carine Michel , Paul Fleurat-Lessard , Philippe Sautet Physical Chemistry Chemical Physics, 2015, 17 (43), pp.28921-28930. ⟨10.1039/C5CP04534G⟩ Article dans une revue hal-01230745v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Force Field for Water over Pt(111): Development, Assessment, and Comparison Stephan N. Steinmann , Rodrigo Ferreira de Morais , Andreas W. Götz , Paul Fleurat-Lessard , Marcella Iannuzzi , et al. Journal of Chemical Theory and Computation, 2018, 14 (6), pp.3238 - 3251. ⟨10.1021/acs.jctc.7b01177⟩ Article dans une revue hal-01817174v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Carbazole Green and Blue-BODIPY Dyads and Triads as Donors for Bulk Heterojunction Organic Solar Cells Jian Yang , Charles H. Devillers , Paul Fleurat-Lessard , Hao Jiang , Shifa Wang , et al. Dalton Transactions, 2020, 49 (17), pp.5606-5617. ⟨10.1039/D0DT00637H⟩ Article dans une revue hal-03516771v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Mechanistic investigation of the cis/trans isomerization of 2-butene on Pt(1 1 1): DFT study of the influence of the hydrogen coverage ,, Li Jinyu , Paul Fleurat-Lessard , F. Zaera , Francoise Delbecq Journal of Catalysis, 2014, 311, pp.190-198. ⟨10.1016/j.jcat.2013.11.025⟩ Article dans une revue hal-01112423v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		How does microhydration impact on structure, spectroscopy and formation of disulfide radical anions? An ab initio investigation on dimethyldisulfide Inacrist Geronimo , Nicolas Chéron , Paul Fleurat-Lessard , Élise Dumont Chemical Physics Letters, 2009, 481 (4-6), pp.173-179. ⟨10.1016/j.cplett.2009.09.079⟩ Article dans une revue istex hal-01116184v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Bridge-Clamp Bis(tetrazine)s with [N] 8 π-Stacking Interactions and Azido- s -Aryl Tetrazines: Two Classes of Doubly Clickable Tetrazines Clève D Mboyi , Delphine Vivier , Ahmad Daher , Paul Fleurat-Lessard , Hélène Cattey , et al. Angewandte Chemie International Edition, 2020, 59 (3), pp.1149-1154. ⟨10.1002/anie.201911947⟩ Article dans une revue hal-02469034v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces Paul Clabaut , Paul Fleurat-Lessard , Carine Michel , Stephan N. Steinmann Journal of Chemical Theory and Computation, 2020, 16 (7), pp.4565-4578. ⟨10.1021/acs.jctc.0c00091⟩ Article dans une revue hal-03424265v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Reappraising Schmidpeter's bis(iminophosphoranyl)phosphides: coordination to transition metals and bonding analysis Adrien T. Normand , E Daiann Sosa Carrizo , Corentin Magnoux , Esteban Lobato , Hélène Cattey , et al. Chemical Science, 2020, ⟨10.1039/d0sc04736h⟩ Article dans une revue hal-02989563v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Free energy calculations: An efficient adaptive biasing potential method Bradley M. Dickson , Frédéric Legoll , Tony Lelièvre , Gabriel Stoltz , Paul Fleurat-Lessard Journal of Physical Chemistry B, 2010, 114 (17), pp.5823-5830. ⟨10.1021/jp100926h⟩ Article dans une revue hal-00431332v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A valence bond view of isocyanides' electronic structure Romain Ramozzi , Nicolas Chéron , Benoît Braïda , Philippe C. Hiberty , Paul Fleurat-Lessard New Journal of Chemistry, 2012, 36 (5), pp.1137-1140. ⟨10.1039/C2NJ40050B⟩ Article dans une revue hal-01116250v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Multiple Roles of Isocyanides in Palladium-Catalyzed Imidoylative Couplings: A Mechanistic Study Luca A. Perego , Paul Fleurat-Lessard , Laurent El Kaim , Ilaria Ciofini , Laurence Grimaud Chemistry - A European Journal, 2016, 22 (43), pp.15491 - 15500. ⟨10.1002/chem.201602913⟩ Article dans une revue istex hal-01400558v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Using the unusual weak N…CO bond as a solvation probe David Kozlowski , Julien Pilmé , Paul Fleurat-Lessard Molecular Simulation, 2013, 40 (1-3), pp.185-195. ⟨10.1080/08927022.2013.842995⟩ Article dans une revue hal-01112426v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Low Inhibiting Power of N···CO Based Peptidomimetic Compounds against HIV-1 Protease: Insights from a QM/MM Study Julian Garrec , Michele Cascella , Ursula Rothlisberger , Paul Fleurat-Lessard Journal of Chemical Theory and Computation, 2010, 6 (4), pp.1369-1379. ⟨10.1021/ct9004728⟩ Article dans une revue hal-01116672v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations Paul Fleurat-Lessard , Carine Michel , Rosa E. Bulo Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 2012, 137 (7), pp.2581-2589. ⟨10.1063/1.4739743⟩ Article dans une revue hal-01116248v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		QMX: A versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface Torsten Kerber , Rachel Nathaniel Kerber , Xavier Rozanska , Philippe Sautet , Paul Fleurat-Lessard Journal of Theoretical and Computational Chemistry, 2013, 34 (13), pp.1155-1163. ⟨10.1002/jcc.23225⟩ Article dans une revue istex hal-01116244v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Multiscale Modeling of Chemistry in Water: Are We There Yet? Rosa E. Bulo , Carine Michel , Paul Fleurat-Lessard , Philippe Sautet Journal of Chemical Theory and Computation, 2013, 9 (12), pp.5567-5577. ⟨10.1021/ct4005596⟩ Article dans une revue hal-01112602v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Studies on the Formal [3 + 2] Cycloaddition of Aziridines with Alkenes for the Synthesis of 1-Azaspiroalkanes Elodie Martinand-Lurin , Raymond Gruber , Pascal Retailleau , Paul Fleurat-Lessard , Philippe Dauban Journal of Organic Chemistry, 2015, 80 (3), pp.1414-1426. ⟨10.1021/jo502333j⟩ Article dans une revue hal-01159026v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Old Dog, New Tricks: Innocent, Five-coordinate Cyanocobalt Corroles Ryan Osterloh , Nicolas Desbois , Valentin Quesneau , Stéphane Brandès , Paul Fleurat-Lessard , et al. Inorganic Chemistry, 2020, 59 (12), pp.8562-8579. ⟨10.1021/acs.inorgchem.0c01037⟩ Article dans une revue hal-03198113v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Switch in Relative Stability between cis and trans 2-Butene on Pt(111) as a Function of Experimental Conditions: A Density Functional Theory Study Jinyu Li , Paul Fleurat-Lessard , Francisco Zaera , Françoise Delbecq ACS Catalysis, 2018, 8 (4), pp.3067 - 3075. ⟨10.1021/acscatal.8b00544⟩ Article dans une revue hal-01857067v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Predicting New Ugi-Smiles Couplings: A Combined Experimental and Theoretical Study Romain Ramozzi , Nicolas Chéron , Laurent El Kaim , Laurence Grimaud , Paul Fleurat-Lessard Chemistry - A European Journal, 2014, 20 (29), pp.9094-9099. ⟨10.1002/chem.201400336⟩ Article dans une revue istex hal-01057795v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Performance of recent density functionals to discriminate between olefin and nitrogen binding to palladium Raymond Grüber , Paul Fleurat-Lessard Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2014, 133 (9), pp.1533. ⟨10.1007/s00214-014-1533-2⟩ Article dans une revue hal-01112425v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Coordination Chemistry of a Bis(Tetrazine) Tweezer: A Case of Host-Guest Behavior with Silver Salts Clève D Mboyi , Ons Amamou , Paul Fleurat-Lessard , Julien Roger , Hélène Cattey , et al. Molecules, 2021, 26 (9), pp.2705. ⟨10.3390/molecules26092705⟩ Article dans une revue hal-03359329v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Synthesis and characterization of novel quinolyl porphyrins as receptors. Study of their association with halophenols and 4nitrophenol as a reference Julie Echaubard , Asmae Bousfiha , Mathieu Berthelot , Julien Roger , Paul Fleurat-Lessard , et al. European Journal of Inorganic Chemistry, 2020, 2020 (6), pp.551-560. ⟨10.1002/ejic.201900849⟩ Article dans une revue hal-03474545v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Solvent and Anion Effects on the Electrochemistry of Manganese Dipyrrin-Bisphenols Yuanyuan Fang , W. Ryan Osterloh , Nicolas Desbois , Sandrine Pacquelet , Paul Fleurat-Lessard , et al. Inorganic Chemistry, 2020, 59 (21), pp.15913-15927. ⟨10.1021/acs.inorgchem.0c02416⟩ Article dans une revue hal-03500067v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Trimerization Products of Trifluoroacetone: Critical Solvent Effect on Position and Kinetics of Anomeric Equilibria Pierre-Loïc Saaidi , Mathieu Guyonnet , Erwann Jeanneau , Paul Fleurat-Lessard , Jens Hasserodt Journal of Organic Chemistry, 2008, 73 (4), pp.1209-1216. ⟨10.1021/jo701669p⟩ Article dans une revue istex hal-01122153v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Proton transfer in aqueous solution: Exploring the boundaries of adaptive QM/MM Tao Jiang , Jelle M Boereboom , Carine Michel , Paul Fleurat-Lessard , Rosa E. Bulo Rivail, Jean-Louis; Ruiz-Lopez, Manuel; Assfeld, Xavier. Quantum Modeling of Complex Molecular Systems, Springer International Publishing, pp.51-91, 2015, 978-3-319-21625-6. ⟨10.1007/978-3-319-21626-3⟩ Chapitre d'ouvrage hal-01230744v1	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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Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”

Template Synthesis of NPN′ Pincer-type Ligands at Titanium Using an Ambiphilic Phosphide Scaffold

Antioxidant Properties of Ergosterol and Its Role in Yeast Resistance to Oxidation

Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools

Molecular adsorption at Pt(111). How accurate are DFT functionals?

Force Field for Water over Pt(111): Development, Assessment, and Comparison

Carbazole Green and Blue-BODIPY Dyads and Triads as Donors for Bulk Heterojunction Organic Solar Cells

Mechanistic investigation of the cis/trans isomerization of 2-butene on Pt(1 1 1): DFT study of the influence of the hydrogen coverage ,,

How does microhydration impact on structure, spectroscopy and formation of disulfide radical anions? An ab initio investigation on dimethyldisulfide

Bridge-Clamp Bis(tetrazine)s with [N] 8 π-Stacking Interactions and Azido- s -Aryl Tetrazines: Two Classes of Doubly Clickable Tetrazines

Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces

Reappraising Schmidpeter's bis(iminophosphoranyl)phosphides: coordination to transition metals and bonding analysis

Free energy calculations: An efficient adaptive biasing potential method

A valence bond view of isocyanides' electronic structure

Multiple Roles of Isocyanides in Palladium-Catalyzed Imidoylative Couplings: A Mechanistic Study

Using the unusual weak N…CO bond as a solvation probe

Low Inhibiting Power of N···CO Based Peptidomimetic Compounds against HIV-1 Protease: Insights from a QM/MM Study

Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations

QMX: A versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface

Multiscale Modeling of Chemistry in Water: Are We There Yet?

Studies on the Formal [3 + 2] Cycloaddition of Aziridines with Alkenes for the Synthesis of 1-Azaspiroalkanes

Old Dog, New Tricks: Innocent, Five-coordinate Cyanocobalt Corroles

Switch in Relative Stability between cis and trans 2-Butene on Pt(111) as a Function of Experimental Conditions: A Density Functional Theory Study

Predicting New Ugi-Smiles Couplings: A Combined Experimental and Theoretical Study

Performance of recent density functionals to discriminate between olefin and nitrogen binding to palladium

Coordination Chemistry of a Bis(Tetrazine) Tweezer: A Case of Host-Guest Behavior with Silver Salts

Synthesis and characterization of novel quinolyl porphyrins as receptors. Study of their association with halophenols and 4nitrophenol as a reference

Solvent and Anion Effects on the Electrochemistry of Manganese Dipyrrin-Bisphenols

Trimerization Products of Trifluoroacetone: Critical Solvent Effect on Position and Kinetics of Anomeric Equilibria

Proton transfer in aqueous solution: Exploring the boundaries of adaptive QM/MM