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Robin Chaudret, Ph.D. - Publications

Affiliations: 
2015-2017 Scienomics 
 2017- Schrodinger 
Area:
Theoretical Chemistry
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25/28 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2015 Chaudret R, Kiss CF, Subramanian L. 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. DOI: 10.1016/J.Jphotochem.2014.11.020  0.364
2015 Gresh N, Chaudret R, David P, Hage KE, Narth C, Goldwaser E, Lagardère L, De Courcy B, Lipparini F, Piquemal JP. 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. DOI: 10.1007/978-3-319-21626-3_1  0.665
2014 Chaudret R, Gresh N, Narth C, Lagardère L, Darden TA, Cisneros GA, Piquemal JP. 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. PMID 24878003 DOI: 10.1021/Jp5051657  0.736
2014 Chaudret R, Contreras-Garcia J, Delcey M, Parisel O, Yang W, Piquemal JP. 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. PMID 24860276 DOI: 10.1021/Ct4006135  0.789
2014 Castro B, Chaudret R, Ricci G, Kurz M, Ochsenbein P, Kretzschmar G, Kraft V, Rossen K, Eisenstein O. 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. PMID 24611689 DOI: 10.1021/Jo500233Z  0.348
2014 Chaudret R, de Courcy B, Contreras-García J, Gloaguen E, Zehnacker-Rentien A, Mons M, Piquemal JP. Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy. Physical Chemistry Chemical Physics : Pccp. 16: 9876-91. PMID 24419903 DOI: 10.1039/C3Cp52774C  0.773
2013 Fang D, Chaudret R, Piquemal JP, Cisneros GA. 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. PMID 26583709 DOI: 10.1021/Ct400130B  0.685
2013 Wu P, Chaudret R, Hu X, Yang W. Noncovalent Interaction Analysis in Fluctuating Environments. Journal of Chemical Theory and Computation. 9: 2226-2234. PMID 23894230 DOI: 10.1021/Ct4001087  0.562
2013 Chaudret R, Parks JM, Yang W. Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs. The Journal of Chemical Physics. 138: 045102. PMID 23387624 DOI: 10.1063/1.4772182  0.71
2013 van der Kamp MW, Chaudret R, Mulholland AJ. QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis. The Febs Journal. 280: 3120-31. PMID 23356661 DOI: 10.1111/Febs.12158  0.335
2013 Chaudret R, Gresh N, Cisneros GA, Scemama A, Piquemal JP. Further refinements of next-generation force fields-Nonempirical localization of off-centered points in molecules Canadian Journal of Chemistry. 91: 804-810. DOI: 10.1139/Cjc-2012-0547  0.745
2013 Galvelis R, Slater B, Chaudret R, Creton B, Nieto-Draghi C, Mellot-Draznieks C. Impact of functionalized linkers on the energy landscape of ZIFs Crystengcomm. 15: 9603-9612. DOI: 10.1039/C3Ce41103F  0.371
2013 Fang D, Chaudret R, Piquemal JP, Cisneros GA. 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: 2156-2160. DOI: 10.1021/ct400130b  0.617
2012 Gillet N, Chaudret R, Contreras-Garc?a J, Yang W, Silvi B, Piquemal JP. Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions. Journal of Chemical Theory and Computation. 8: 3993-3997. PMID 23185140 DOI: 10.1021/Ct300234G  0.661
2012 Wu P, Cisneros GA, Hu H, Chaudret R, Hu X, Yang W. Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways. The Journal of Physical Chemistry. B. 116: 6889-97. PMID 22417185 DOI: 10.1021/Jp212643J  0.672
2012 Chaudret R, De Courcy B, Marjolin A, Van Severen MC, Ren PY, Wu JC, Parisel O, Piquemal JP. Unraveling interactions in large complex systems using quantum chemistry interpretative techniques and new generation polarizable force fields Aip Conference Proceedings. 1504: 699-702. DOI: 10.1063/1.4771791  0.707
2012 Van Severen MC, Chaudret R, Parisel O, Piquemal JP. Toward a ligand specific of Pb 2+ with respect to the Zn 2+ and Ca 2+ cations: A track from quantum chemistry Chemical Physics Letters. 532: 9-12. DOI: 10.1016/J.Cplett.2012.02.037  0.75
2011 Scemama A, Caffarel M, Chaudret R, Piquemal JP. Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation. Journal of Chemical Theory and Computation. 7: 618-24. PMID 26596296 DOI: 10.1021/Ct1005938  0.592
2011 Chaudret R, Gresh N, Parisel O, Piquemal JP. Many-body exchange-repulsion in polarizable molecular mechanics. I. Orbital-based approximations and applications to hydrated metal cation complexes. Journal of Computational Chemistry. 32: 2949-57. PMID 21793002 DOI: 10.1002/Jcc.21865  0.776
2011 Chaudret R, Piquemal JP, Cisneros GA. Correlation between electron localization and metal ion mutagenicity in DNA synthesis from QM/MM calculations. Physical Chemistry Chemical Physics : Pccp. 13: 11239-47. PMID 21566841 DOI: 10.1039/C0Cp02550J  0.683
2011 Contreras-García J, Johnson ER, Keinan S, Chaudret R, Piquemal JP, Beratan DN, Yang W. NCIPLOT: a program for plotting non-covalent interaction regions. Journal of Chemical Theory and Computation. 7: 625-632. PMID 21516178 DOI: 10.1021/Ct100641A  0.799
2011 Chaudret R, Cisneros GA, Parisel O, Piquemal JP. Unraveling low-barrier hydrogen bonds in complex systems with a simple quantum topological criterion. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 2833-7. PMID 21308813 DOI: 10.1002/Chem.201002978  0.777
2011 Scemama A, Caffarel M, Chaudret R, Piquemal JP. Electron Pair Localization Function (EPLF) for density functional theory and ab initio wave function-based methods: A new tool for chemical interpretation Journal of Chemical Theory and Computation. 7: 618-624. DOI: 10.1021/ct1005938  0.467
2010 Wu JC, Piquemal JP, Chaudret R, Reinhardt P, Ren P. Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field. Journal of Chemical Theory and Computation. 6: 2059-2070. PMID 21116445 DOI: 10.1021/Ct100091J  0.588
2009 Chaudret R, Trinquier G, Poteau R, Maron L. Theoretical proposal for an organometallic route to cis-peptides New Journal of Chemistry. 33: 1833-1836. DOI: 10.1039/B904139G  0.311
Low-probability matches (unlikely to be authored by this person)
2015 Schweizer S, Chaudret R, Low J, Subramanian L. Molecular modeling and simulation of Raney Nickel: From alloy precursor to the final porous catalyst Computational Materials Science. 99: 336-342. DOI: 10.1016/J.Commatsci.2014.12.022  0.242
2023 Coscia BJ, Shelley JC, Browning AR, Sanders JM, Chaudret R, Rozot R, Léonforte F, Halls MD, Luengo GS. Shearing friction behaviour of synthetic polymers compared to a functionalized polysaccharide on biomimetic surfaces: models for the prediction of performance of eco-designed formulations. Physical Chemistry Chemical Physics : Pccp. PMID 36597804 DOI: 10.1039/d2cp05465e  0.142
2016 Chaudret R, Bick A, Krokidis X. Theoretical Modeling of Thermal Decomposition of Methylnaphthalene Derivatives: Influence of Substituents Energy & Fuels. 30: 6817-6821. DOI: 10.1021/ACS.ENERGYFUELS.6B01062  0.057
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