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Robin Chaudret
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NCIPLOT: a program for plotting noncovalent interaction regions
J Contreras-García, ER Johnson, S Keinan, R Chaudret, JP Piquemal, ...
Journal of chemical theory and computation 7 (3), 625-632, 2011
32732011
Polarizable molecular dynamics simulation of Zn (II) in water using the AMOEBA force field
JC Wu, JP Piquemal, R Chaudret, P Reinhardt, P Ren
Journal of chemical theory and computation 6 (7), 2059-2070, 2010
1862010
Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy
R Chaudret, B De Courcy, J Contreras-Garcia, E Gloaguen, ...
Physical Chemistry Chemical Physics 16 (21), 9876-9891, 2014
1742014
Noncovalent interaction analysis in fluctuating environments
P Wu, R Chaudret, X Hu, W Yang
Journal of chemical theory and computation 9 (5), 2226-2234, 2013
1742013
Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions
N Gillet, R Chaudret, J Contreras-Garcı́a, W Yang, B Silvi, JP Piquemal
Journal of chemical theory and computation 8 (11), 3993-3997, 2012
1162012
Toward a deeper understanding of enzyme reactions using the coupled ELF/NCI analysis: application to DNA repair enzymes
D Fang, R Chaudret, JP Piquemal, GA Cisneros
Journal of Chemical Theory and Computation 9 (5), 2156-2160, 2013
562013
A complete NCI perspective: from new bonds to reactivity
C Narth, Z Maroun, RA Boto, R Chaudret, ML Bonnet, JP Piquemal, ...
Applications of Topological Methods in Molecular Chemistry, 491-527, 2016
542016
QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis
MW van der Kamp, R Chaudret, AJ Mulholland
The FEBS Journal 280 (13), 3120-3131, 2013
422013
Impact of functionalized linkers on the energy landscape of ZIFs
R Galvelis, B Slater, R Chaudret, B Creton, C Nieto-Draghi, ...
CrystEngComm 15 (45), 9603-9612, 2013
342013
Many‐body exchange‐repulsion in polarizable molecular mechanics. I. orbital‐based approximations and applications to hydrated metal cation complexes
R Chaudret, N Gresh, O Parisel, JP Piquemal
Journal of Computational Chemistry 32 (14), 2949-2957, 2011
342011
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
R Chaudret, N Gresh, C Narth, L Lagardere, TA Darden, GA Cisneros, ...
The Journal of Physical Chemistry A 118 (35), 7598-7612, 2014
272014
Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation
A Scemama, M Caffarel, R Chaudret, JP Piquemal
Journal of Chemical Theory and Computation 7 (3), 618-624, 2011
242011
Correlation between electron localization and metal ion mutagenicity in DNA synthesis from QM/MM calculations
R Chaudret, JP Piquemal, GA Cisneros
Physical Chemistry Chemical Physics 13 (23), 11239-11247, 2011
202011
Shearing friction behaviour of synthetic polymers compared to a functionalized polysaccharide on biomimetic surfaces: models for the prediction of performance of eco-designed …
BJ Coscia, JC Shelley, AR Browning, JM Sanders, R Chaudret, R Rozot, ...
Physical Chemistry Chemical Physics 25 (3), 1768-1780, 2023
152023
Nonclassical CH− π supramolecular interactions in artemisinic acid favor a single conformation, yielding high diastereoselectivity in the reduction with diazene
B Castro, R Chaudret, G Ricci, M Kurz, P Ochsenbein, G Kretzschmar, ...
The Journal of Organic Chemistry 79 (13), 5939-5947, 2014
132014
Further refinements of next-generation force fields—Nonempirical localization of off-centered points in molecules
R Chaudret, N Gresh, GA Cisneros, A Scemama, JP Piquemal
Canadian Journal of Chemistry 91 (9), 804-810, 2013
132013
Unraveling Low‐Barrier Hydrogen Bonds in Complex Systems with a Simple Quantum Topological Criterion
R Chaudret, GA Cisneros, O Parisel, JP Piquemal
Chemistry–A European Journal 17 (10), 2833-2837, 2011
132011
Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs
R Chaudret, JM Parks, W Yang
The Journal of Chemical Physics 138 (4), 2013
102013
Catalytic Mechanism of 4-Oxalocrotonate Tautomerase: Significances of Protein–Protein Interactions on Proton Transfer Pathways
P Wu, GA Cisneros, H Hu, R Chaudret, X Hu, W Yang
The Journal of Physical Chemistry B 116 (23), 6889-6897, 2012
102012
Theoretical modeling of thermal decomposition of methylnaphthalene derivatives: influence of substituents
R Chaudret, A Bick, X Krokidis
Energy & Fuels 30 (8), 6817-6821, 2016
92016
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