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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
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et al.
Article dans une revue
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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”
Stephan N. Steinmann
,
Paul Fleurat-Lessard
,
Andreas W. Götz
,
Carine Michel
,
Rodrigo Ferreira de Morais
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et al.
Article dans une revue
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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
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et al.
Article dans une revue
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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
Article dans une revue
hal-01112423v1
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Molecular adsorption at Pt(111). How accurate are DFT functionals?
Sarah Gautier
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Stephan N. Steinmann
,
Carine Michel
,
Paul Fleurat-Lessard
,
Philippe Sautet
Article dans une revue
hal-01230745v1
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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
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et al.
Article dans une revue
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Force Field for Water over Pt(111): Development, Assessment, and Comparison
Stephan N. Steinmann
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Rodrigo Ferreira de Morais
,
Andreas W. Götz
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Paul Fleurat-Lessard
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Marcella Iannuzzi
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et al.
Article dans une revue
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Planar-Chiral 1,1 '-Diboryl Metallocenes: Diastereoselective Synthesis from Boryl Cyclopentadienides and Spin Density Analysis of a Diborylcobaltocene
Emmanuel Lerayer
,
Patrice Renaut
,
Stéphane Brandès
,
Hélène Cattey
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Paul Fleurat-Lessard
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et al.
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hal-01522870v1
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Solvent and Anion Effects on the Electrochemistry of Manganese Dipyrrin-Bisphenols
Yuanyuan Fang
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W. Ryan Osterloh
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Nicolas Desbois
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Sandrine Pacquelet
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Paul Fleurat-Lessard
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et al.
Article dans une revue
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Coordination Chemistry of a Bis(Tetrazine) Tweezer: A Case of Host-Guest Behavior with Silver Salts
Clève D Mboyi
,
Ons Amamou
,
Paul Fleurat-Lessard
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Julien Roger
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Hélène Cattey
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et al.
Article dans une revue
hal-03359329v1
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Synthesis and characterization of novel quinolyl porphyrins as receptors. Study of their association with halophenols and 4nitrophenol as a reference
Julie Echaubard
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Asmae Bousfiha
,
Mathieu Berthelot
,
Julien Roger
,
Paul Fleurat-Lessard
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et al.
Article dans une revue
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Proton transfer in aqueous solution: Exploring the boundaries of adaptive QM/MM
Tao Jiang
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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
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Density Functional Study of Indole Formation by an Intramolecular Heck Reaction
Raymond Grüber
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Paul Fleurat-Lessard
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hal-01112411v1
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Performance of recent density functionals to discriminate between olefin and nitrogen binding to palladium
Raymond Grüber
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Paul Fleurat-Lessard
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Trimerization Products of Trifluoroacetone: Critical Solvent Effect on Position and Kinetics of Anomeric Equilibria
Pierre-Loïc Saaidi
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Mathieu Guyonnet
,
Erwann Jeanneau
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Paul Fleurat-Lessard
,
Jens Hasserodt
Article dans une revue
istex
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A Density Functional Theory Study of the Nef-Isocyanide Reaction: Mechanism, Influence of Parameters and Scope
Nicolas Chéron
,
Laurent El Kaim
,
Laurence Grimaud
,
Paul Fleurat-Lessard
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hal-01664774v1
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Reappraising Schmidpeter's bis(iminophosphoranyl)phosphides: coordination to transition metals and bonding analysis
Adrien T. Normand
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E Daiann Sosa Carrizo
,
Corentin Magnoux
,
Esteban Lobato
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Hélène Cattey
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et al.
Article dans une revue
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Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces
Paul Clabaut
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Paul Fleurat-Lessard
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Carine Michel
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Stephan N. Steinmann
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hal-03424265v1
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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
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et al.
Article dans une revue
hal-02469034v1
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Free energy calculations: An efficient adaptive biasing potential method
Bradley M. Dickson
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Frédéric Legoll
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Tony Lelièvre
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Gabriel Stoltz
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Paul Fleurat-Lessard
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How does microhydration impact on structure, spectroscopy and formation of disulfide radical anions? An ab initio investigation on dimethyldisulfide
Inacrist Geronimo
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Nicolas Chéron
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Paul Fleurat-Lessard
,
Élise Dumont
Article dans une revue
istex
hal-01116184v1
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Antioxidant Properties of Ergosterol and Its Role in Yeast Resistance to Oxidation
Sébastien Dupont
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Paul Fleurat-Lessard
,
Richtier Gonçalves Cruz
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Céline Lafarge
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Cédric Grangeteau
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et al.
Article dans une revue
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A valence bond view of isocyanides' electronic structure
Romain Ramozzi
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Nicolas Chéron
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Benoît Braïda
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Philippe C. Hiberty
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Paul Fleurat-Lessard
Article dans une revue
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Multiple Roles of Isocyanides in Palladium-Catalyzed Imidoylative Couplings: A Mechanistic Study
Luca A. Perego
,
Paul Fleurat-Lessard
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Laurent El Kaim
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Ilaria Ciofini
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Laurence Grimaud
Article dans une revue
istex
hal-01400558v1
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Gold(I) Complexes of Ferrocenyl Polyphosphines: Aurophilic Gold Chloride Formation and Phosphine-Concerted Shuttling of a Dinuclear [ClAu···AuCl] Fragment
Vincent Rampazzi
,
Julien Roger
,
Régine Amardeil
,
Marie-José Penouilh
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Philippe Richard
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et al.
Article dans une revue
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Influence of solvent mixture on nucleophilicity parameters: the case of pyrrolidine in methanol–acetonitrile
Salma Souissi
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Wahiba Gabsi
,
Abderraouf Echaieb
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Julien Roger
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Jean-Cyrille Hierso
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et al.
Article dans une revue
hal-03500301v1
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C-H Bond Arylation of Pyrazoles at the β-Position: General Conditions and Computational Elucidation for a High Regioselectivity
Xinzhe Shi
,
E Daiann Sosa Carrizo
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Marie Cordier
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Julien Roger
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Nadine Pirio
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et al.
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hal-03157416v1
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Gold(I) Complexes Nuclearity in Constrained Ferrocenyl Diphosphines: Dramatic Effect in Gold‐Catalyzed Enyne Cycloisomerization
Tuan‐anh Nguyen
,
Julien Roger
,
Houssein Nasrallah
,
Vincent Rampazzi
,
Sophie Fournier
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et al.
Article dans une revue
hal-03467725v1
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Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by DFT methods: All the same?
Samir Zein
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Serguei Borshch
,
Paul Fleurat-Lessard
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Henry Chermette
,
Mark Casida
Article dans une revue
hal-00169609v1
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Coordinatively Unsaturated Amidotitanocene Cations with Inverted σ and π Bond Strengths: Controlled Release of Aminyl Radicals and Hydrogenation/Dehydrogenation Catalysis
Adrien Thomas Normand
,
Quentin Bonnin
,
Tereza Edlová
,
E. Daiann Sosa Carrizo
,
Paul Fleurat-Lessard
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et al.
Article dans une revue
hal-03389721v1
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