| Kemp elimination catalysts by computational enzyme design D Röthlisberger, O Khersonsky, AM Wollacott, L Jiang, J DeChancie, ... Nature 453 (7192), 190-195, 2008 | 1476 | 2008 |
| De novo computational design of retro-aldol enzymes L Jiang, EA Althoff, FR Clemente, L Doyle, D Rothlisberger, A Zanghellini, ... science 319 (5868), 1387-1391, 2008 | 1358 | 2008 |
| Origin of reactivity, regioselectivity, and periselectivity in 1, 3-dipolar cycloadditions KN Houk, J Sims, CR Watts, LJ Luskus Journal of the American Chemical Society 95 (22), 7301-7315, 1973 | 1145 | 1973 |
| Benchmarking the conductor-like polarizable continuum model (CPCM) for aqueous solvation free energies of neutral and ionic organic molecules Y Takano, KN Houk Journal of Chemical Theory and Computation 1 (1), 70-77, 2005 | 1142 | 2005 |
| Frontier molecular orbital theory of cycloaddition reactions KN Houk Accounts of Chemical Research 8 (11), 361-369, 1975 | 1120 | 1975 |
| Computational design of an enzyme catalyst for a stereoselective bimolecular Diels-Alder reaction JB Siegel, A Zanghellini, HM Lovick, G Kiss, AR Lambert, JL St. Clair, ... Science 329 (5989), 309-313, 2010 | 1069 | 2010 |
| Analyzing reaction rates with the distortion/interaction‐activation strain model FM Bickelhaupt, KN Houk Angewandte Chemie International Edition 56 (34), 10070-10086, 2017 | 1066 | 2017 |
| Distortion/interaction energy control of 1, 3-dipolar cycloaddition reactivity DH Ess, KN Houk Journal of the American Chemical Society 129 (35), 10646-10647, 2007 | 893 | 2007 |
| Frontier molecular orbitals of 1, 3 dipoles and dipolarophiles KN Houk, J Sims, RE Duke, RW Strozier, JK George Journal of the American Chemical Society 95 (22), 7287-7301, 1973 | 851 | 1973 |
| Pericyclic reaction transition states: passions and punctilios, 1935-1995 KN Houk, J Gonzalez, Y Li Accounts of Chemical Research 28 (2), 81-90, 1995 | 833 | 1995 |
| Theory of 1, 3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models DH Ess, KN Houk Journal of the American Chemical Society 130 (31), 10187-10198, 2008 | 818 | 2008 |
| A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals K Yamaguchi, F Jensen, A Dorigo, KN Houk Chemical physics letters 149 (5-6), 537-542, 1988 | 818 | 1988 |
| Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics R Wang, J Xue, KL Wang, ZK Wang, Y Luo, D Fenning, G Xu, S Nuryyeva, ... Science 366 (6472), 1509-1513, 2019 | 769 | 2019 |
| Transition structures of hydrocarbon pericyclic reactions KN Houk, Y Li, JD Evanseck Angewandte Chemie International Edition in English 31 (6), 682-708, 1992 | 767 | 1992 |
| Oligoacenes: theoretical prediction of open-shell singlet diradical ground states M Bendikov, HM Duong, K Starkey, KN Houk, EA Carter, F Wudl Journal of the American Chemical Society 126 (24), 7416-7417, 2004 | 752 | 2004 |
| Quantum mechanical predictions of the stereoselectivities of proline-catalyzed asymmetric intermolecular aldol reactions S Bahmanyar, KN Houk, HJ Martin, B List Journal of the American Chemical Society 125 (9), 2475-2479, 2003 | 738 | 2003 |
| Conformations of cycloheptadecane. A comparison of methods for conformational searching M Saunders, KN Houk, YD Wu, WC Still, M Lipton, G Chang, WC Guida Journal of the American Chemical Society 112 (4), 1419-1427, 1990 | 723 | 1990 |
| Force-field model for intramolecular radical additions DC Spellmeyer, KN Houk The Journal of Organic Chemistry 52 (6), 959-974, 1987 | 723 | 1987 |
| Binding affinities of host–guest, protein–ligand, and protein–transition‐state complexes KN Houk, AG Leach, SP Kim, X Zhang Angewandte Chemie International Edition 42 (40), 4872-4897, 2003 | 684 | 2003 |
| Density functional theory prediction of the relative energies and isotope effects for the concerted and stepwise mechanisms of the Diels− Alder reaction of butadiene and ethylene E Goldstein, B Beno, KN Houk Journal of the American Chemical Society 118 (25), 6036-6043, 1996 | 620 | 1996 |
