C. Raynaud

发表

Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors

C. Copéret, C. Gordon, O. Eisenstein, 2017, ACS central science.

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

O. Eisenstein, R. Poteau, C. Raynaud, 2011, Dalton transactions.

A rational basis for the axial ligand effect in C-H oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH-, O2-) from a DFT study.

R. Crabtree, O. Eisenstein, C. Raynaud, 2008, Inorganic chemistry.

Investigation of alkali and alkaline earth solvation structures in tetraglyme solvent.

M. Doublet, N. Sergent, J-S Filhol, 2021, Physical chemistry chemical physics : PCCP.

Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds.

C. Copéret, C. Gordon, O. Eisenstein, 2019, Accounts of chemical research.

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

R. Crabtree, O. Eisenstein, C. Raynaud, 2008, Chemical communications.

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

R. Crabtree, O. Eisenstein, C. Raynaud, 2009, Chemical communications.

Cyclometalated N-heterocyclic carbene complexes of ruthenium for access to electron-rich silylene complexes that bind the Lewis acids CuOTf and AgOTf.

O. Eisenstein, C. Raynaud, T. Tilley, 2014, Journal of the American Chemical Society.

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

Christophe Copéret, Odile Eisenstein, C. Copéret, 2017, Angewandte Chemie.

AMOEBA Polarizable Force Field for Molecular Dynamics Simulations of Glyme Solvents.

M. Doublet, C. Raynaud, Tobias Binninger, 2023, Journal of chemical theory and computation.

Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates†

O. Eisenstein, E. Clot, C. Raynaud, 2020, Chemical science.

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.

A. Fedorov, C. Copéret, C. Gordon, 2017, Journal of the American Chemical Society.

Berry pseudorotation mechanism for the interpretation of the 19F NMR spectrum in PF5 by ab initio molecular dynamics simulations.

L. Maron, C. Raynaud, F. Jolibois, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

B-H, C-H, and B-C bond activation: the role of two adjacent agostic interactions.

C. Duhayon, L. Vendier, E. Clot, 2014, Angewandte Chemie.

Symmetrical hydrogen bonds in iridium(III) alkoxides with relevance to outer sphere hydrogen transfer.

R. Crabtree, O. Eisenstein, N. Schley, 2012, Inorganic chemistry.

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.

C. A. Russell, S. Macgregor, L. J. L. Häller, 2017, Dalton transactions.

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

O. Eisenstein, C. Raynaud, T. Tilley, 2015, Journal of the American Chemical Society.

31P Chemical Shifts in Ru(II) Phosphine Complexes. A Computational Study of the Influence of the Coordination Sphere.

O. Eisenstein, C. Raynaud, B. James, 2020, Inorganic chemistry.

Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d(0) Olefin Metathesis Catalysts.

Stéphanie Halbert, Christophe Copéret, Odile Eisenstein, 2016, Journal of the American Chemical Society.

Catalytic Olefin Hydrosilations Mediated by Ruthenium η3-H2Si σ Complexes of Primary and Secondary Silanes

O. Eisenstein, C. Raynaud, T. Tilley, 2018, ACS Catalysis.

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

R. Poteau, L. Maron, C. Raynaud, 2010 .

Facile interconversion of [Cp2(Cl)Hf(SnH3)] and [Cp2(Cl)Hf(mu-H)SnH2]: DFT investigations of hafnocene stannyl complexes as masked stannylenes.

O. Eisenstein, L. Maron, L. Perrin, 2010, Angewandte Chemie.

Manganese catalysts for C-H activation: an experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and desaturation pathways.

G. Brudvig, R. Crabtree, Jonathan F. Hull, 2010, Journal of the American Chemical Society.

Molecular recognition in Mn-catalyzed C-H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective.

James D. Blakemore, G. Brudvig, R. Crabtree, 2009, Dalton transactions.

Dynamique moléculaire ab initio en base locale : principes et applications

C. Raynaud, 2005 .

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

S. Ispas, O. Eisenstein, C. Raynaud, 2018 .

Ab initio molecular dynamics: Plane waves vs. local basis: The role of energy cutoff on the convergence of molecular properties

L. Maron, C. Raynaud, F. Jolibois, 2005 .

Reconsidering Car–Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals

L. Maron, C. Raynaud, F. Jolibois, 2004 .

Structures of d4 MH3X: a computational study of the influence of the metal and the ligands.

O. Eisenstein, C. Raynaud, A. Poblador-Bahamonde, 2012, Inorganic chemistry.

Solid-State 19F NMR Chemical Shift in Square-Planar Nickel–Fluoride Complexes Linked by Halogen Bonds

M. Cascella, R. Perutz, O. Eisenstein, 2023, Inorganic chemistry.

Polarizable molecular dynamics in a polarizable continuum solvent.

Benjamin Stamm, Yvon Maday, Jean-Philip Piquemal, 2015, Journal of chemical theory and computation.

1,2-hydrogen migration to a saturated ruthenium complex via reversal of electronic properties for tin in a stannylene-to-metallostannylene conversion.

O. Eisenstein, C. Raynaud, T. Tilley, 2014, Journal of the American Chemical Society.

1,4- vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface.

L. Maron, C. Raynaud, F. Jolibois, 2005, The journal of physical chemistry. A.