Theo dõi
Julia Contreras-García
Julia Contreras-García
CNRS & Sorbonne Université
Email được xác minh tại lct.jussieu.fr - Trang chủ
Tiêu đề
Trích dẫn bởi
Trích dẫn bởi
Năm
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
81212010
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
36432011
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
13532017
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
4822013
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
4362011
The independent gradient model: a new approach for probing strong and weak interactions in molecules from wave function calculations
C Lefebvre, H Khartabil, JC Boisson, J Contreras‐García, JP Piquemal, ...
ChemPhysChem 19 (6), 724-735, 2018
3732018
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
3632012
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
3522017
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
3222013
NCIPLOT4: fast, robust, and quantitative analysis of noncovalent interactions
RA Boto, F Peccati, R Laplaza, C Quan, A Carbone, JP Piquemal, ...
Journal of Chemical Theory and Computation 16 (7), 4150-4158, 2020
2312020
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
2282012
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
1932014
New way for probing bond strength
J Klein, H Khartabil, JC Boisson, J Contreras-García, JP Piquemal, ...
The Journal of Physical Chemistry A 124 (9), 1850-1860, 2020
1872020
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
1852014
A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry?
J Contreras-García, RA Boto, F Izquierdo-Ruiz, I Reva, T Woller, M Alonso
Theoretical Chemistry Accounts 135, 1-14, 2016
1662016
Interpretation of the reduced density gradient
RA Boto, J Contreras-García, J Tierny, JP Piquemal
Molecular Physics 114 (7-8), 1406-1414, 2016
1642016
Quantum crystallography: Current developments and future perspectives
A Genoni, L Bučinský, N Claiser, J Contreras‐García, B Dittrich, ...
Chemistry–A European Journal 24 (43), 10881-10905, 2018
1492018
Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds
RA Boto, JP Piquemal, J Contreras-García
Theoretical Chemistry Accounts 136, 1-9, 2017
1402017
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
1402014
Nine questions on energy decomposition analysis
J Andrés, PW Ayers, RA Boto, R Carbó‐Dorca, H Chermette, J Cioslowski, ...
Journal of Computational Chemistry 40 (26), 2248-2283, 2019
1362019
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