Robin Chaudret, Ph.D.

Affiliations: 
2015-2017 Scienomics 
 2017- Schrodinger 
Area:
Theoretical Chemistry
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"Robin Chaudret"
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Parents

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Olivier Parisel grad student 2008-2011 Université Pierre et Marie Curie
 ( Compréhension et modélisation multi-échelle du comportement des cations métalliques dans des milieux complexes : des méthodes interprétatives aux champs de forces polarisables)
Jean-Philip Piquemal grad student 2008-2011 Université Pierre et Marie Curie
 ( Compréhension et modélisation multi-échelle du comportement des cations métalliques dans des milieux complexes : des méthodes interprétatives aux champs de forces polarisables)
Weitao Yang post-doc 2011-2012 Duke
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Publications

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Chaudret R, Kiss CF, Subramanian L. (2015) Prediction of absorption wavelengths using a combination of semi-empirical quantum mechanics simulations and quantitative structure-property relationship modeling approaches Journal of Photochemistry and Photobiology a: Chemistry. 299: 183-188
Gresh N, Chaudret R, David P, et al. (2015) Addressing the issues of non-isotropy and non-additivity in the development of quantum chemistry-grounded polarizable molecular mechanics Quantum Modeling of Complex Molecular Systems. 1-49
Chaudret R, Gresh N, Narth C, et al. (2014) 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. The Journal of Physical Chemistry. A. 118: 7598-612
Chaudret R, Contreras-Garcia J, Delcey M, et al. (2014) Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "Pseudo-Soft" Character of the Gold Cation. Journal of Chemical Theory and Computation. 10: 1900-1909
Castro B, Chaudret R, Ricci G, et al. (2014) Nonclassical CH-π supramolecular interactions in artemisinic acid favor a single conformation, yielding high diastereoselectivity in the reduction with diazene. The Journal of Organic Chemistry. 79: 5939-47
Chaudret R, de Courcy B, Contreras-García J, et al. (2014) Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy. Physical Chemistry Chemical Physics : Pccp. 16: 9876-91
Fang D, Chaudret R, Piquemal JP, et al. (2013) Toward a Deeper Understanding of Enzyme Reactions Using the Coupled ELF/NCI Analysis: Application to DNA Repair Enzymes. Journal of Chemical Theory and Computation. 9: 2156-60
Wu P, Chaudret R, Hu X, et al. (2013) Noncovalent Interaction Analysis in Fluctuating Environments. Journal of Chemical Theory and Computation. 9: 2226-2234
Chaudret R, Parks JM, Yang W. (2013) Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs. The Journal of Chemical Physics. 138: 045102
van der Kamp MW, Chaudret R, Mulholland AJ. (2013) QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis. The Febs Journal. 280: 3120-31
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