J
Julia Contreras-García
Researcher at University of Paris
Publications - 131
Citations - 13809
Julia Contreras-García is an academic researcher from University of Paris. The author has contributed to research in topics: Electron localization function & Non-covalent interactions. The author has an hindex of 30, co-authored 121 publications receiving 9712 citations. Previous affiliations of Julia Contreras-García include Pierre-and-Marie-Curie University & University of Oviedo.
Papers
More filters
Journal ArticleDOI
Revealing noncovalent interactions.
Erin R. Johnson,Shahar Keinan,Paula Mori-Sánchez,Julia Contreras-García,Aron J. Cohen,Weitao Yang +5 more
TL;DR: This work develops an approach to detect noncovalent interactions in real space, based on the electron density and its derivatives, which provides a rich representation of van der Waals interactions, hydrogen bonds, and steric repulsion in small molecules, molecular complexes, and solids.
Journal ArticleDOI
NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
Julia Contreras-García,Erin R. Johnson,Shahar Keinan,Robin Chaudret,Jean-Philip Piquemal,David N. Beratan,Weitao Yang +6 more
TL;DR: The NCI computational algorithms and their implementation for the analysis and visualization of weak interactions, using both self-consistent fully quantum-mechanical, as well as promolecular, densities are described.
Journal ArticleDOI
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density.
Corentin Lefebvre,Gaëtan Rubez,Gaëtan Rubez,Hassan Khartabil,Jean-Charles Boisson,Julia Contreras-García,Eric Hénon +6 more
TL;DR: An attractive feature of the IGM methodology is to provide a workflow that automatically generates data composed solely of intermolecular interactions for drawing the corresponding 3D isosurface representations.
Journal ArticleDOI
Are Bond Critical Points Really Critical for Hydrogen Bonding
Joseph R. Lane,Julia Contreras-García,Jean-Philip Piquemal,Benjamin J. Miller,Henrik G. Kjaergaard +4 more
TL;DR: It is shown that a regional analysis of the reduced density gradient, as provided by the recently introduced Non-Covalent Interactions (NCI) index, transcends AIM theory to deliver a chemically intuitive description of hydrogen bonding for a series of 1,n-alkanediols.
Journal ArticleDOI
Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions
TL;DR: The recently developed NCI (noncovalent interactions) index will be shown to allow quantitative treatment of hydrogen-bond energetics and follows a well-behaved pattern which, upon integration of the electron density, is capable of mimicking conventional hydrogen- bond interatomic potentials.