R. Chaudret

发表

Impact of functionalized linkers on the energy landscape of ZIFs

Raimondas Galvelis, C. Nieto‐Draghi, C. Mellot‐Draznieks, 2013 .

Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields

T. Darden, N. Gresh, J. Piquemal, 2009 .

NCIPLOT: a program for plotting non-covalent interaction regions.

Jean-Philip Piquemal, Julia Contreras-García, Shahar Keinan, 2011, Journal of chemical theory and computation.

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy.

J. Contreras-Garcı́a, B. de Courcy, J. Piquemal, 2014, Physical chemistry chemical physics : PCCP.

Noncovalent Interaction Analysis in Fluctuating Environments.

Weitao Yang, Xiangqian Hu, R. Chaudret, 2013, Journal of chemical theory and computation.

Toward a ligand specific of Pb2+ with respect to the Zn2+ and Ca2+ cations: A track from quantum chemistry

J. Piquemal, R. Chaudret, M. V. Severen, 2012 .

Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics

Krystel El Hage, F. Lipparini, D. Pérahia, 2015 .

S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations.

Nohad Gresh, Jean-Philip Piquemal, Louis Lagardère, 2014, The journal of physical chemistry. A.

Prediction of absorption wavelengths using a combination of semi-empirical quantum mechanics simulations and quantitative structure–property relationship modeling approaches

R. Chaudret, C. Kiss, L. Subramanian, 2015 .

Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs.

Jerry M. Parks, Weitao Yang, J. Parks, 2013, The Journal of chemical physics.

Nonclassical CH-π supramolecular interactions in artemisinic acid favor a single conformation, yielding high diastereoselectivity in the reduction with diazene.

K. Rossen, R. Chaudret, M. Kurz, 2014, The Journal of organic chemistry.

Molecular modeling and simulation of Raney Nickel: From alloy precursor to the final porous catalyst

J. Low, R. Chaudret, S. Schweizer, 2015 .

Many‐body exchange‐repulsion in polarizable molecular mechanics. I. orbital‐based approximations and applications to hydrated metal cation complexes

Nohad Gresh, Jean-Philip Piquemal, Olivier Parisel, 2011, J. Comput. Chem..

Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field.

Jean-Philip Piquemal, Pengyu Ren, Robin Chaudret, 2010, Journal of Chemical Theory and Computation.

Theoretical Modeling of Thermal Decomposition of Methylnaphthalene Derivatives: Influence of Substituents

R. Chaudret, X. Krokidis, A. Bick, 2016 .

Toward a Deeper Understanding of Enzyme Reactions Using the Coupled ELF/NCI Analysis: Application to DNA Repair Enzymes.

Jean-Philip Piquemal, Robin Chaudret, G Andrés Cisneros, 2013, Journal of chemical theory and computation.

Correlation between electron localization and metal ion mutagenicity in DNA synthesis from QM/MM calculations.

Jean-Philip Piquemal, Robin Chaudret, G Andrés Cisneros, 2011, Physical chemistry chemical physics : PCCP.

Revisiting H2O Nucleation around Au+ and Hg2+: The Peculiar “Pseudo-Soft” Character of the Gold Cation

Mickaël G. Delcey, Weitao Yang, J. Piquemal, 2014, Journal of chemical theory and computation.

Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions.

Weitao Yang, J. Piquemal, R. Chaudret, 2012, Journal of chemical theory and computation.

QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis

A. Mulholland, R. Chaudret, M. Kamp, 2013, The FEBS journal.

Further refinements of next-generation force fields — Nonempirical localization of off-centered points in molecules

A. Scemama, N. Gresh, J. Piquemal, 2013 .

Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways.

Weitao Yang, Xiangqian Hu, G. Cisneros, 2012, The journal of physical chemistry. B.

A Complete NCI Perspective: From New Bonds to Reactivity

J. Piquemal, R. Chaudret, C. Narth, 2016 .

NCI: looking at solute/solvent interactions

J. D. Hemptinne, R. Chaudret, H. Toulhoat, 2021, Electronic Structure.

Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation.

Jean-Philip Piquemal, Michel Caffarel, Robin Chaudret, 2011, Journal of chemical theory and computation.

Theoretical proposal for an organometallic route to cis-peptides

G. Trinquier, R. Chaudret, R. Poteau, 2009 .

Shearing friction behaviour of synthetic polymers compared to a functionalized polysaccharide on biomimetic surfaces: models for the prediction of performance of eco-designed formulations.

M. Halls, J. Sanders, R. Chaudret, 2023, Physical chemistry chemical physics : PCCP.

Influence of the Precursor Composition and Reaction Conditions on Raney-Nickel Catalytic System

Sabine Schweizer, Robin Chaudret, Theodora Spyriouni, 2015, FOMMS.

Toward a Deeper Understanding of Enzyme Reactions Using the Coupled ELF/NCI Analysis: Application to DNA Repair Enzymes.

R. Chaudret, D. Fang, Jean‐Philip Piquemal, 2013, Journal of chemical theory and computation.

QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis

A. Mulholland, R. Chaudret, M. Kamp, 2013, The FEBS journal.

Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field.

Pengyu Y. Ren, R. Chaudret, P. Reinhardt, 2010, Journal of chemical theory and computation.

Unraveling low-barrier hydrogen bonds in complex systems with a simple quantum topological criterion.

R. Chaudret, O. Parisel, Jean‐Philip Piquemal, 2011, Chemistry.