Christophe Raynaud

All papers authored by Christophe Raynaud

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2018 Stéphanie Halbert

, Simona Ispas

, Christophe Raynaud

, Odile Eisenstein

Modelling the surface of amorphous dehydroxylated silica: the influence of the potential on the nature and density of defects

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2017 Keishi Yamamoto

, Christopher P. Gordon

, Wei-Chih Liao

, Christophe Copéret

, Christophe Raynaud

, Odile Eisenstein

Orbital Analysis of Carbon-13 Chemical Shift Tensors Reveals Patterns to Distinguish Fischer and Schrock Carbenes

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2015 Hsueh-Ju Liu, Clark Landis, Christophe Raynaud

, Odile Eisenstein

, T. Don Tilley

Donor-Promoted 1,2-Hydrogen Migration from Silicon to a Saturated Ruthenium Center and Access to Silaoxiranyl and Silaiminyl Complexes

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This paper is available in a repository.

Filippo Lipparini, Louis Lagardère, Christophe Raynaud

, Benjamin Stamm

, Eric Cancès, Benedetta Mennucci

, Michael Schnieders, Pengyu Ren

, Yvon Maday, Jean-Philip Piquemal

Polarizable Molecular Dynamics in a Polarizable Continuum Solvent

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2014 Hsueh-Ju Liu, Julie Guihaumé, Thomas Davin, Christophe Raynaud

, Odile Eisenstein

, T. Don Tilley

1,2-Hydrogen Migration to a Saturated Ruthenium Complex via Reversal of Electronic Properties for Tin in a Stannylene-to-Metallostannylene Conversion

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Hsueh-Ju Liu, Christophe Raynaud

, Odile Eisenstein

, T. Don Tilley

Cyclometalated N-Heterocyclic Carbene Complexes of Ruthenium for Access to Electron-Rich Silylene Complexes That Bind the Lewis Acids CuOTf and AgOTf

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Audrey Cassen, Yann Gloaguen, Laure Vendier

, Carine Duhayon, Amalia Poblador-Bahamonde

, Christophe Raynaud

, Eric Clot, Gilles Alcaraz, Sylviane Sabo-Etienne

BH, CH, and BC Bond Activation: The Role of Two Adjacent Agostic Interactions

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Odile Eisenstein

, Christophe Raynaud

Unusual structures in metal complexes with heavy group 14 atoms

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Odile Eisenstein

, Stephanie Halbert, Christophe Raynaud

, Simona Ispas

Mobility of alkylidene metal complexes on silica surface from a simulation of NMR Chemical Shift Anisotropy by dynamic ab initio calculations

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2012 Nathan D. Schley, Stephanie Halbert, Christophe Raynaud

, Odile Eisenstein

, Robert H. Crabtree

Symmetrical Hydrogen Bonds in Iridium(III) Alkoxides with Relevance to Outer Sphere Hydrogen Transfer

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Amalia I. Poblador-Bahamonde

, Christophe Raynaud

, Odile Eisenstein

Structures of d4MH3X: a Computational Study of the Influence of the Metal and the Ligands

Download from archive-ouverte.unige.ch

2011 Amalia I. Poblador-Bahamonde

, Romuald Poteau

, Christophe Raynaud

, Odile Eisenstein

DFT calculations of 29Si-NMR chemical shifts in Ru(II) silyl complexes. Searching for trends and accurate values.

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2010 Jonathan F. Hull, David Balcells, Effiette L. O. Sauer, Christophe Raynaud

, Gary W. Brudvig, Robert H. Crabtree, Odile Eisenstein

Manganese Catalysts for C−H Activation: An Experimental/Theoretical Study Identifies the Stereoelectronic Factor That Controls the Switch between Hydroxylation and Desaturation Pathways

Download from www.ncbi.nlm.nih.gov

Julie Guihaumé, Christophe Raynaud

, Odile Eisenstein

, Lionel Perrin

, Laurent Maron, T. Don Tilley, T. Don Tilley

Facile Interconversion of [Cp2(Cl)Hf(SnH3)] and [Cp2(Cl)Hf(μ-H)SnH2]: DFT Investigations of Hafnocene Stannyl Complexes as Masked Stannylenes

Download from www.researchgate.net

David Balcells, Christophe Raynaud

, Odile Eisenstein

, Robert H. Crabtree

C-H oxidation by Mn porphyrins: A DFT study on the nature of the active species and the reaction mechanism

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2009 Christophe Raynaud

, Iker del Rosal, Franck Jolibois, Laurent Maron, Romuald Poteau

Multicentered effective group potentials: ligand-field effects in organometallic clusters and dynamical study of chemical reactivity

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David Balcells, Pamela Moles, James D. Blakemore, Christophe Raynaud

, Gary W. Brudvig, Robert H. Crabtree, Odile Eisenstein

Molecular Recognition in Mn-Catalyzed C-H Oxidation. Reaction Mechanism and Origin of Selectivity from a DFT Perspective

Download from www.ncbi.nlm.nih.gov

David Balcells, Christophe Raynaud

, Robert H. Crabtree, Odile Eisenstein

C–H oxidation by hydroxo manganese(v) porphyrins: a DFT study

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2008 David Balcells, Christophe Raynaud

, Robert H. Crabtree, Odile Eisenstein

A Rational Basis for the Axial Ligand Effect in C−H Oxidation by [MnO(porphyrin)(X)]+(X = H2O, OH−, O2−) from a DFT Study

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David Balcells, Christophe Raynaud

, Robert H. Crabtree, Odile Eisenstein

The rebound mechanism in catalytic C–H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species

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All papers authored by Christophe Raynaud