Robin Chaudret
TitreCitée parAnnée
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
11922011
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
1372010
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
932014
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
762012
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
432013
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
352013
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
272011
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
252013
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
212011
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 Lagardère, TA Darden, GA Cisneros, ...
The Journal of Physical Chemistry A 118 (35), 7598-7612, 2014
192014
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
192013
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
152011
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
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
102016
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
102014
Progress towards accurate molecular modeling of metal complexes using polarizable force fields
R Chaudret, S Ulmer, MC van Severen, N Gresh, O Parisel, GA Cisneros, ...
AIP Conference Proceedings 1102 (1), 185-192, 2009
92009
Molecular modeling and simulation of Raney Nickel: From alloy precursor to the final porous catalyst
S Schweizer, R Chaudret, J Low, L Subramanian
Computational Materials Science 99, 336-342, 2015
72015
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
72012
Revisiting H2O Nucleation around Au+ and Hg2+: The Peculiar “Pseudo-Soft” Character of the Gold Cation
R Chaudret, J Contreras-Garcia, M Delcey, O Parisel, W Yang, ...
Journal of chemical theory and computation 10 (5), 1900-1909, 2014
62014
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