| 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 | 8172 | 2010 |
| 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 | 3658 | 2011 |
| 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 | 1363 | 2017 |
| 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 | 485 | 2013 |
| 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 | 438 | 2011 |
| 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 | 375 | 2018 |
| 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 | 364 | 2012 |
| 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 | 354 | 2017 |
| 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 | 324 | 2013 |
| 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 | 235 | 2020 |
| 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 | 228 | 2012 |
| 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 | 193 | 2014 |
| 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 | 189 | 2020 |
| 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 | 186 | 2014 |
| 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 | 167 | 2016 |
| Interpretation of the reduced density gradient RA Boto, J Contreras-García, J Tierny, JP Piquemal Molecular Physics 114 (7-8), 1406-1414, 2016 | 164 | 2016 |
| 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 | 149 | 2018 |
| 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 | 141 | 2014 |
| 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 | 140 | 2017 |
| 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 | 136 | 2019 |
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke UniversityVerified email at duke.edu
