Julia Contreras-Garcia

Dr. Julia Contreras-Garcia


Research Focus & Metrics

Academic Career Length

19Years (2008-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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15 April 2010 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
EJErin R. Johnson
Erin R. Johnson
SKShahar Keinan
Shahar Keinan
PMPaula Mori-Sánchez
Paula Mori-Sánchez
JCJulia Contreras-Garcia
Julia Contreras-Garcia
ACAron J. Cohen
Aron J. Cohen
WYWeitao Yang
Weitao Yang

25 January 2011 in Journal of Chemical Theory and Computation
Verified
Journal Article
Closed access
JCJulia Contreras-Garcia
Julia Contreras-Garcia
EJErin R. Johnson
Erin R. Johnson
SKShahar Keinan
Shahar Keinan
RCRobin Chaudret
Robin Chaudret
JPJean-Philip Piquemal
Jean-Philip Piquemal
WYWeitao Yang
Weitao Yang

23 June 2017 in Physical Chemistry Chemical Physics
Verified
Journal Article
Closed access
PDF file
CLCorentin Lefebvre
Corentin Lefebvre
GRGaëtan Rubez
Gaëtan Rubez
HKHassan Khartabil
Hassan Khartabil
JBJean-Charles Boisson
Jean-Charles Boisson
JCJulia Contreras-Garcia
Julia Contreras-Garcia
EHEric Henon
Eric Henon
An electron density (ED)-based methodology is developed for the automatic identification of intermolecular interactions using pro-molecular density. The expression of the ED gradient in terms of atomic components furnishes the basis for the Independent Gradient Model (IGM). This model leads to a density reference for non interacting atoms/fragments where the atomic densities are added whilst their interaction turns off. Founded on this ED reference function that features an exponential decay also in interference regions, IGM model provides a way to identify and quantify the net ED gradient attenuation due to interactions. Using an intra/inter uncoupling scheme, a descriptor (δginter) is then derived that uniquely defines intermolecular interaction regions. 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.

23 July 2013 in Journal of Chemical Theory and Computation
Verified
Journal Article
Closed access
JLJoseph Lane
Joseph Lane
JCJulia Contreras-Garcia
Julia Contreras-Garcia
JPJean-Philip Piquemal
Jean-Philip Piquemal
BMBenjamin J. Miller
Benjamin J. Miller
HKHenrik G. Kjaergaard
Henrik G. Kjaergaard

30 January 2018 in Chemphyschem
Verified
Journal Article
Closed access
PDF file
CLCorentin Lefebvre
Corentin Lefebvre
HKHassan Khartabil
Hassan Khartabil
JBJean‐Charles Boisson
Jean‐Charles Boisson
JCJulia Contreras-Garcia
Julia Contreras-Garcia
JPJean-Philip Piquemal
Jean-Philip Piquemal
EHEric Henon
Eric Henon

25 July 2011 in The Journal of Physical Chemistry A
Verified
Journal Article
Closed access
JCJulia Contreras-Garcia
Julia Contreras-Garcia
WYWeitao Yang
Weitao Yang
EJErin R. Johnson
Erin R. Johnson