Contreras-García J - Search Results

1

Klein J, Khartabil H, Boisson JC, Contreras-García J, Piquemal JP, Hénon E. Klein J, et al. J Phys Chem A. 2020 Mar 5;124(9):1850-1860. doi: 10.1021/acs.jpca.9b09845. Epub 2020 Feb 21. J Phys Chem A. 2020. PMID: 32039597

2

NCIPLOT: a program for plotting non-covalent interaction regions.

Contreras-García J, Johnson ER, Keinan S, Chaudret R, Piquemal JP, Beratan DN, Yang W. Contreras-García J, et al. J Chem Theory Comput. 2011 Mar 8;7(3):625-632. doi: 10.1021/ct100641a. J Chem Theory Comput. 2011. PMID: 21516178 Free PMC article.

3

Revisiting H₂O Nucleation around Au⁺ and Hg²⁺: The Peculiar "Pseudo-Soft" Character of the Gold Cation.

Chaudret R, Contreras-Garcia J, Delcey M, Parisel O, Yang W, Piquemal JP. Chaudret R, et al. J Chem Theory Comput. 2014 May 13;10(5):1900-1909. doi: 10.1021/ct4006135. Epub 2014 Mar 18. J Chem Theory Comput. 2014. PMID: 24860276 Free PMC article.

4

Are Bond Critical Points Really Critical for Hydrogen Bonding?

Lane JR, Contreras-García J, Piquemal JP, Miller BJ, Kjaergaard HG. Lane JR, et al. J Chem Theory Comput. 2013 Aug 13;9(8):3263-6. doi: 10.1021/ct400420r. Epub 2013 Jul 23. J Chem Theory Comput. 2013. PMID: 26584086

5

Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density.

Lefebvre C, Rubez G, Khartabil H, Boisson JC, Contreras-García J, Hénon E. Lefebvre C, et al. Phys Chem Chem Phys. 2017 Jul 21;19(27):17928-17936. doi: 10.1039/c7cp02110k. Epub 2017 Jun 30. Phys Chem Chem Phys. 2017. PMID: 28664951

6

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations.

Lefebvre C, Khartabil H, Boisson JC, Contreras-García J, Piquemal JP, Hénon E. Lefebvre C, et al. Chemphyschem. 2018 Mar 19;19(6):724-735. doi: 10.1002/cphc.201701325. Epub 2018 Jan 30. Chemphyschem. 2018. PMID: 29250908

7

A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds.

Laplaza R, Polo V, Contreras-García J. Laplaza R, et al. J Phys Chem A. 2020 Jan 9;124(1):176-184. doi: 10.1021/acs.jpca.9b10251. Epub 2019 Dec 26. J Phys Chem A. 2020. PMID: 31829594 Free article.

8

Real-Space Approach to the Reaction Force: Understanding the Origin of Synchronicity/Nonsynchronicity in Multibond Chemical Reactions.

Yepes D, Munarriz J, Daniel l'Anson, Contreras-Garcia J, Jaque P. Yepes D, et al. J Phys Chem A. 2020 Mar 12;124(10):1959-1972. doi: 10.1021/acs.jpca.9b10508. Epub 2020 Feb 28. J Phys Chem A. 2020. PMID: 32058718

9

NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions.

Boto RA, Peccati F, Laplaza R, Quan C, Carbone A, Piquemal JP, Maday Y, Contreras-Garcı A J. Boto RA, et al. J Chem Theory Comput. 2020 Jul 14;16(7):4150-4158. doi: 10.1021/acs.jctc.0c00063. Epub 2020 Jun 12. J Chem Theory Comput. 2020. PMID: 32470306

10

New venues in electron density analysis.

Landeros-Rivera B, Gallegos M, Munárriz J, Laplaza R, Contreras-García J. Landeros-Rivera B, et al. Phys Chem Chem Phys. 2022 Sep 21;24(36):21538-21548. doi: 10.1039/d2cp01517j. Phys Chem Chem Phys. 2022. PMID: 36069366 Review.

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

85 results

Search Page