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 |
0.686 |
|
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 |
0.618 |
|
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 |
0.684 |
|
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 |
|
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