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Correction to “AMOEBA Polarizable Force Field for Molecular Dynamics Simulations of Glyme Solvents”
Tobias Binninger
,
Defne Saraç
,
Liam Marsh
,
Tanguy Picard
,
Marie-Liesse Doublet
et al.
Article dans une revue
hal-04923219
v1
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Hydrogenation of carboxylic esters catalyzed by manganese catalysts supported by bidentate NHC-phosphine ligands
Karim Azouzi
,
Romane Pointis
,
Ruqaya Buhaibeh
,
Pablo Hermosilla Fernández
,
Lucie Pedussaut
et al.
Article dans une revue
hal-04432103
v1
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Solid-State 19 F NMR Chemical Shift in Square-Planar Nickel–Fluoride Complexes Linked by Halogen Bonds
Abril Castro
,
Michele Cascella
,
Robin Perutz
,
Christophe Raynaud
,
Odile Eisenstein
Article dans une revue
hal-04031639
v1
|
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AMOEBA Polarizable Force Field for Molecular Dynamics Simulations of Glyme Solvents
Tobias Binninger
,
Defne Saraç
,
Liam Marsh
,
Tanguy Picard
,
Marie-Liesse Doublet
et al.
Article dans une revue
hal-03991675
v1
|
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Calcium-catalysed synthesis of amines through imine hydrosilylation: an experimental and theoretical study
Yougourthen Boumekla
,
Fengjie Xia
,
Lucas Vidal
,
Cédric Totée
,
Christophe Raynaud
et al.
Article dans une revue
hal-03967685
v1
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Investigation of alkali and alkaline earth solvation structures in tetraglyme solvent
L. Nguyen
,
T. Picard
,
N. Sergent
,
Christophe Raynaud
,
J.-S. Filhol
et al.
Article dans une revue
hal-03354317
v1
|
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Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates
Jian Yang
,
Verònica Postils
,
Michael Lipschutz
,
Meg Fasulo
,
Christophe Raynaud
et al.
Article dans une revue
hal-02617107
v1
|
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Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds
Christopher P. Gordon
,
Christophe Raynaud
,
Richard A. Andersen
,
Christophe Copéret
,
Odile Eisenstein
Article dans une revue
hal-02269427
v1
|
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Catalytic Olefin Hydrosilations Mediated by Ruthenium η3-H2Si σ Complexes of Primary and Secondary Silanes
Mark Lipke
,
Marie-Noëlle Poradowski
,
Christophe Raynaud
,
Odile Eisenstein
,
T. Don Tilley
Article dans une revue
hal-01924637
v1
|
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Modelling the surface of amorphous dehydroxylated silica: the influence of the potential on the nature and density of defects
Stéphanie Halbert
,
Simona Ispas
,
Christophe Raynaud
,
Odile Eisenstein
Article dans une revue
hal-01689194
v1
|
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Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H−, F− and Cl−) and their [Ru(R2PCH2CH2PR2)2(L)H]+ congeners
L. Jonas L. Häller
,
Elena Mas-Marzá
,
Mateusz K. Cybulski
,
Rajashekharayya A. Sanguramath
,
Stuart A Macgregor
et al.
Article dans une revue
hal-01487454
v1
|
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Orbital Analysis of Carbon-13 Chemical Shift Tensors Reveals Patterns to Distinguish Fischer and Schrock Carbenes
Keishi Yamamoto
,
Christopher P. Gordon
,
Wei-Chih Liao
,
Christophe Copéret
,
Christophe Raynaud
et al.
Article dans une revue
hal-01573591
v1
|
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Optical Investigation of On-Surface Synthesized Armchair Graphene Nanoribbons
Shen Zhao
,
Gabriela Borin Barin
,
Loïc Rondin
,
Christophe Raynaud
,
Andrew Fairbrother
et al.
Article dans une revue
cea-01577757
v1
|
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Molecular and Silica-Supported Molybdenum Alkyne Metathesis Catalysts: Influence of Electronics and Dynamics on Activity Revealed by Kinetics, Solid-State NMR, and Chemical Shift Analysis
Deven Estes
,
Christophe Gordon
,
Alexey Fedorov
,
Wei-Chih Liao
,
Henrike Ehrhorn
et al.
Article dans une revue
hal-01659081
v1
|
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Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors
Christopher P. Gordon
,
Keishi Yamamoto
,
Wei-Chih Liao
,
Florian Allouche
,
Richard A. Andersen
et al.
Article dans une revue
hal-01569539
v1
|
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Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts
Stéphanie Halbert
,
Christophe Copéret
,
Christophe Raynaud
,
Odile Eisenstein
Article dans une revue
hal-01278805
v1
|
|
Polarizable Molecular Dynamics in a Polarizable Continuum Solvent
Filippo Lipparini
,
Louis Lagardère
,
Christophe Raynaud
,
Benjamin Stamm
,
Eric Cancès
et al.
Article dans une revue
hal-01114784
v1
|
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Donor-Promoted 1,2-Hydrogen Migration from Silicon to a Saturated Ruthenium Center and Access to Silaoxiranyl and Silaiminyl Complexes
Hsueh-Ju Liu
,
Clark Landis
,
Christophe Raynaud
,
Odile Eisenstein
,
T. Don Tilley
Article dans une revue
hal-01179200
v1
|
|
Cyclometalated N-Heterocyclic Carbene Complexes of Ruthenium for Access to Electron-Rich Silylene Complexes That Bind the Lewis Acids CuOTf and AgOTf.
Hsueh-Ju Liu
,
Christophe Raynaud
,
Odile Eisenstein
,
T. Don Tilley
Article dans une revue
hal-01056168
v1
|
|
1,2-Hydrogen Migration to a Saturated Ruthenium Complex via Reversal of Electronic Properties for Tin in a Stannylene-to-Metallostannylene Conversion
Hsueh-Ju Liu
,
Julie Guihaumé
,
Thomas Davin
,
Christophe Raynaud
,
Odile Eisenstein
et al.
Article dans une revue
hal-01072716
v1
|
|
B-H, C-H, and B-C Bond Activation: The Role of Two Adjacent Agostic Interactions
Audrey Cassen
,
Yann Gloaguen
,
Laure Vendier
,
Carine Guyard-Duhayon
,
Amalia Poblador-Bahamonde
et al.
Article dans une revue
istex
hal-01053546
v1
|
|
Symmetrical Hydrogen Bonds in Iridium(III) Alkoxides with Relevance to Outer Sphere Hydrogen Transfer
Nathan D. Schley
,
Stéphanie Halbert
,
Christophe Raynaud
,
Odile Eisenstein
,
Robert Crabtree
Article dans une revue
hal-00755799
v1
|
|
Structures of d4 MH3X: a Computational Study of the Influence of the Metal and the Ligands
Amalia Poblador-Bahamonde
,
Christophe Raynaud
,
Odile Eisenstein
Article dans une revue
hal-00695703
v1
|
|
DFT calculations of 29Si-NMR chemical shifts in Ru(II) silyl complexes. Searching for trends and accurate values.
Amalia Poblador-Bahamonde
,
Romuald Poteau
,
Christophe Raynaud
,
Odile Eisenstein
Article dans une revue
hal-00633440
v1
|
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Multicentered effective group potentials: ligand-field effects in organometallic clusters and dynamical study of chemical reactivity
Christophe Raynaud
,
Iker Del rosal
,
Franck Jolibois
,
Laurent Maron
,
Romuald Poteau
Article dans une revue
istex
hal-00493604
v1
|
|
Facile Interconversion of [Cp2(Cl)Hf(SnH3)] and [Cp2(Cl)Hf(μ-H)SnH2]: DFT Investigations of Hafnocene Stannyl Complexes as Masked Stannylenes
Julie Guihaume
,
Christophe Raynaud
,
Odile Eisenstein
,
Lionel Perrin
,
Laurent Maron
et al.
Article dans une revue
istex
hal-00459000
v1
|
|
Manganese Catalysts for C−H Activation: An Experimental/Theoretical Study Identifies the Stereoelectronic Factor That Controls the Switch between Hydroxylation and Desaturation Pathways
Jonathan F. Hull
,
David Balcells
,
Effiette L.O. Sauer
,
Christophe Raynaud
,
Gary W. Brudvig
et al.
Article dans une revue
hal-00485956
v1
|
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C-H Oxidation by Hydroxo Manganese(V) Porphyrins. A DFT Study.
David Balcells
,
Christophe Raynaud
,
Robert H. Crabtree
,
Odile Eisenstein
Article dans une revue
istex
hal-00357265
v1
|
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Molecular recognition in Mn-catalysed C-H oxydation. Reaction mechanism and origin of selectivity from a DFT perspective
David Balcells
,
Pamela Moles
,
James D. Blakemore
,
Christophe Raynaud
,
Gary W. Brudvig
et al.
Journal- Chemical Society Dalton Transactions, 2009, 2009 (30), pp.5989 - 6000. ⟨10.1039/b905317d⟩
Article dans une revue
hal-00410103
v1
|
|
The rebound mechanism in catalytic C–H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species.
David Balcells
,
Christophe Raynaud
,
Robert H. Crabtree
,
Odile Eisenstein
Article dans une revue
istex
hal-00250131
v1
|
|
A Rational Basis for the Axial Ligand Effect in C−H Oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH−, O2−) from a DFT Study
David Balcells
,
Christophe Raynaud
,
Robert H. Crabtree
,
Odile Eisenstein
Article dans une revue
istex
hal-00326799
v1
|
|
Ab Initio Dynamic Study of the Reaction of Cl2LaR (R = H, CH3) with H2
Christophe Raynaud
,
Jean-Pierre Daudey
,
Franck Jolibois
,
Laurent Maron
Article dans une revue
istex
hal-00171222
v1
|
|
Berry Pseudorotation Mechanism for the Interpretation of the 19F NMR Spectrum in PF5 by Ab Initio Molecular Dynamics Simulations.
Christophe Raynaud
,
Laurent Maron
,
Jean-Pierre Daudey
,
Franck Jolibois
Article dans une revue
hal-00171227
v1
|
|
Ab initio molecular dynamics simulation of the UV absorption spectrum of β-ionone
Christophe Raynaud
,
Romuald Poteau
,
Laurent Maron
,
Franck Jolibois
Article dans une revue
istex
hal-00171228
v1
|
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A DFT Study of Stannane Dehydrocoupling Catalyzed by Cp2LaH
Christophe Raynaud
,
Lionel Perrin
,
Laurent Maron
Article dans une revue
istex
hal-00171216
v1
|
|
1,4- vs 1,3-Prototropic Mechanism for Intramolecular Double Proton Transfer Reaction in Monothiooxalic Acid. Theoretical Investigation of Potential Energy Surface
Christophe Raynaud
,
Jean-Pierre Daudey
,
Laurent Maron
,
Franck Jolibois
Article dans une revue
istex
hal-00431282
v1
|
|
Reconsidering Car–Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals
Christophe Raynaud
,
Laurent Maron
,
Jean-Pierre Daudey
,
Franck Jolibois
Article dans une revue
istex
hal-00410105
v1
|
|
Study of 4H-SiC High-Voltage Bipolar Diodes under Reverse Bias Using Electrical and OBIC Characterization
K. Isoird
,
Mihai Lazar
,
Marie-Laure Locatelli
,
Christophe Raynaud
,
Dominique Planson
et al.
Article dans une revue
hal-02151720
v1
|
|
A Comparative Study of High-Temperature Aluminum Post-Implantation Annealing in 6H- and 4H-SiC, Non-Uniform Temperature Effects
Mihai Lazar
,
Christophe Raynaud
,
Dominique Planson
,
Marie-Laure Locatelli
,
K. Isoird
et al.
Article dans une revue
hal-02151714
v1
|
|
Realization of a High-Current and Low R<sub>ON</sub> 600V Current-Limiting Device
F. Nallet
,
Phillippe Godignon
,
Dominique Planson
,
Christophe Raynaud
,
Jean-Pierre P Chante
Article dans une revue
hal-02151717
v1
|
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High Electrical Activation of Aluminium and Nitrogen Implanted in 6H-SiC at Room Temperature by RF Annealing
Mihai Lazar
,
Laurent Ottaviani
,
Marie-Laure Locatelli
,
Christophe Raynaud
,
Dominique Planson
et al.
Article dans une revue
hal-02151710
v1
|
|
Study of the Breakdown Voltage of Protected or Non-Protected 6H-SiC Bipolar Diodes by OBIC Characterisation
Karine Isoird
,
Laurent Ottaviani
,
Marie-Laure Locatelli
,
Dominique Planson
,
Christophe Raynaud
et al.
Article dans une revue
hal-02281030
v1
|
|
Approche paléodémographique et division de l'espace funéraire : les nécropoles des VI-VIIIèmes siècles de Lunel-Viel (Hérault)
Pascal Murail
,
Claude Raynaud
Article dans une revue
halshs-00454327
v1
|