| 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 | 3015 | 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 | 1443 | 2011 |
| 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 | 280 | 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 | 243 | 2011 |
| 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 | 191 | 2012 |
| 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 | 140 | 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 | 133 | 2013 |
| 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 | 126 | 2014 |
| 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 | 104 | 2014 |
| 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 | 99 | 2012 |
| Potassium under pressure: A pseudobinary ionic compound M Marqués, GJ Ackland, LF Lundegaard, G Stinton, RJ Nelmes, ... Physical review letters 103 (11), 115501, 2009 | 84 | 2009 |
| 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 | 82 | 2017 |
| 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 | 82 | 2012 |
| 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 | 81 | 2014 |
| 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 | 79 | 2015 |
| 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 | 54 | 2014 |
| 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 | 51 | 2012 |
| 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 (10), 242, 2016 | 50 | 2016 |
| Interpretation of the reduced density gradient RA Boto, J Contreras-García, J Tierny, JP Piquemal Molecular Physics 114 (7-8), 1406-1414, 2016 | 49 | 2016 |
| 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 | 42 | 2012 |
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke UniversityVerified email at duke.edu
