Julia Contreras-García
Julia Contreras-García
Adresse e-mail validée de lct.jussieu.fr - Page d'accueil
TitreCitée parAnnée
Revealing noncovalent interactions
ER Johnson, S Keinan, P Mori-Sánchez, J Contreras-García, AJ Cohen, ...
Journal of the American Chemical Society 132 (18), 6498-6506, 2010
24762010
NCIPLOT: a program for plotting noncovalent interaction regions
J Contreras-García, ER Johnson, S Keinan, R Chaudret, JP Piquemal, ...
Journal of chemical theory and computation 7 (3), 625-632, 2011
11922011
Are bond critical points really critical for hydrogen bonding?
JR Lane, J Contreras-García, JP Piquemal, BJ Miller, HG Kjaergaard
Journal of Chemical Theory and Computation 9 (8), 3263-3266, 2013
2472013
Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions
J Contreras-García, W Yang, ER Johnson
The Journal of Physical Chemistry A 115 (45), 12983-12990, 2011
2032011
Revealing non-covalent interactions in solids: NCI plots revisited
A Otero-de-la-Roza, ER Johnson, J Contreras-García
Physical Chemistry Chemical Physics 14 (35), 12165-12172, 2012
1592012
Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds
AM Virshup, J Contreras-García, P Wipf, W Yang, DN Beratan
Journal of the American Chemical Society 135 (19), 7296-7303, 2013
1182013
The Houk–List transition states for organocatalytic mechanisms revisited
A Armstrong, RA Boto, P Dingwall, J Contreras-Garcia, MJ Harvey, ...
Chemical Science 5 (5), 2057-2071, 2014
1122014
Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy
R Chaudret, B De Courcy, J Contreras-Garcia, E Gloaguen, ...
Physical Chemistry Chemical Physics 16 (21), 9876-9891, 2014
932014
Revealing Non‐covalent Interactions in Molecular Crystals through Their Experimental Electron Densities
G Saleh, C Gatti, L Lo Presti, J Contreras‐García
Chemistry–A European Journal 18 (48), 15523-15536, 2012
822012
Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions
N Gillet, R Chaudret, J Contreras-Garcı́a, W Yang, B Silvi, JP Piquemal
Journal of chemical theory and computation 8 (11), 3993-3997, 2012
762012
Potassium under pressure: A pseudobinary ionic compound
M Marqués, GJ Ackland, LF Lundegaard, G Stinton, RJ Nelmes, ...
Physical review letters 103 (11), 115501, 2009
762009
Six questions on topology in theoretical chemistry
PL Ayers, RJ Boyd, P Bultinck, M Caffarel, R Carbó-Dorca, M Causá, ...
Computational and theoretical chemistry 1053, 2-16, 2015
732015
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
C Lefebvre, G Rubez, H Khartabil, JC Boisson, J Contreras-García, ...
Physical Chemistry Chemical Physics 19 (27), 17928-17936, 2017
702017
Understanding the Fundamental Role of π/π, σ/σ, and σ/π Dispersion Interactions in Shaping Carbon‐Based Materials
M Alonso, T Woller, FJ Martín‐Martínez, J Contreras‐García, P Geerlings, ...
Chemistry–A European Journal 20 (17), 4931-4941, 2014
682014
Tuning azoheteroarene photoswitch performance through heteroaryl design
J Calbo, CE Weston, AJP White, HS Rzepa, J Contreras-García, ...
Journal of the American Chemical Society 139 (3), 1261-1274, 2017
592017
Characterizing molecular interactions in chemical systems
D Günther, RA Boto, J Contreras-Garcia, JP Piquemal, J Tierny
IEEE transactions on visualization and computer graphics 20 (12), 2476-2485, 2014
492014
Silver‐Catalysed Enantioselective Addition of O H and N H Bonds to Allenes: A New Model for Stereoselectivity Based on Noncovalent Interactions
JL Arbour, HS Rzepa, J Contreras‐García, LA Adrio, EM Barreiro, KK Hii
Chemistry–A European Journal 18 (36), 11317-11324, 2012
482012
Interpretation of the reduced density gradient
RA Boto, J Contreras-García, J Tierny, JP Piquemal
Molecular Physics 114 (7-8), 1406-1414, 2016
402016
Optical and electronic properties of dense sodium
M Marqués, M Santoro, CL Guillaume, FA Gorelli, J Contreras-García, ...
Physical Review B 83 (18), 184106, 2011
382011
Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains
X Zheng, M Liu, ER Johnson, J Contreras-García, W Yang
The Journal of chemical physics 137 (21), 214106, 2012
372012
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