| Two‐state reactivity in organometallic gas‐phase ion chemistry S Shaik, D Danovich, A Fiedler, D Schröder, H Schwarz Helvetica chimica acta 78 (6), 1393-1407, 1995 | 370 | 1995 |
| Charge-shift bonding and its manifestations in chemistry S Shaik, D Danovich, W Wu, PC Hiberty Nature chemistry 1 (6), 443-449, 2009 | 368 | 2009 |
| Structure and reactivity/selectivity control by oriented-external electric fields S Shaik, R Ramanan, D Danovich, D Mandal Chemical Society Reviews 47 (14), 5125-5145, 2018 | 365 | 2018 |
| A Different Story of π-delocalization the Distortivity of π-electrons and Its Chemical Manifestations S Shaik, A Shurki, D Danovich, PC Hiberty Chemical Reviews 101 (5), 1501-1540, 2001 | 303 | 2001 |
| Spin−Orbit Coupling in the Oxidative Activation of H−H by FeO+. Selection Rules and Reactivity Effects D Danovich, S Shaik Journal of the American Chemical Society 119 (7), 1773-1786, 1997 | 293 | 1997 |
| Charge‐shift bonding—a class of electron‐pair bonds that emerges from valence bond theory and is supported by the electron localization function approach S Shaik, D Danovich, B Silvi, DL Lauvergnat, PC Hiberty Chemistry–A European Journal 11 (21), 6358-6371, 2005 | 272 | 2005 |
| On the nature of the halogen bond C Wang, D Danovich, Y Mo, S Shaik Journal of chemical theory and computation 10 (9), 3726-3737, 2014 | 271 | 2014 |
| Electric-field mediated chemistry: uncovering and exploiting the potential of (oriented) electric fields to exert chemical catalysis and reaction control S Shaik, D Danovich, J Joy, Z Wang, T Stuyver Journal of the American Chemical Society 142 (29), 12551-12562, 2020 | 259 | 2020 |
| Dihydrogen contacts in alkanes are subtle but not faint J Echeverría, G Aullón, D Danovich, S Shaik, S Alvarez Nature chemistry 3 (4), 323-330, 2011 | 252 | 2011 |
| Quadruple bonding in C2 and analogous eight-valence electron species S Shaik, D Danovich, W Wu, P Su, HS Rzepa, PC Hiberty Nature chemistry 4 (3), 195-200, 2012 | 246 | 2012 |
| Why does benzene possess a d6h symmetry? A quasiclassical state approach for probing. pi.-bonding and delocalization energies PC Hiberty, D Danovich, A Shurki, S Shaik Journal of the American Chemical Society 117 (29), 7760-7768, 1995 | 168 | 1995 |
| The “rebound controversy”: an overview and theoretical modeling of the rebound step in C− H hydroxylation by cytochrome P450 S Shaik, S Cohen, SP De Visser, PK Sharma, D Kumar, S Kozuch, ... European Journal of Inorganic Chemistry 2004 (2), 207-226, 2004 | 143 | 2004 |
| External electric field effects on chemical structure and reactivity T Stuyver, D Danovich, J Joy, S Shaik Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (2), e1438, 2020 | 141 | 2020 |
| Oriented-external electric fields create absolute enantioselectivity in Diels–Alder reactions: Importance of the molecular dipole moment Z Wang, D Danovich, R Ramanan, S Shaik Journal of the American Chemical Society 140 (41), 13350-13359, 2018 | 134 | 2018 |
| Understanding the Nature of the CH··· HC Interactions in Alkanes D Danovich, S Shaik, F Neese, J Echeverria, G Aullon, S Alvarez Journal of Chemical Theory and Computation 9 (4), 1977-1991, 2013 | 129 | 2013 |
| Chemistry is about energy and its changes: A critique of bond-length/bond-strength correlations M Kaupp, D Danovich, S Shaik Coordination Chemistry Reviews 344, 355-362, 2017 | 128 | 2017 |
| Charge‐shift bonding: a new and unique form of bonding S Shaik, D Danovich, JM Galbraith, B Braïda, W Wu, PC Hiberty Angewandte Chemie 132 (3), 996-1013, 2020 | 120 | 2020 |
| Origins of the Exalted b2u Frequency in the First Excited State of Benzene S Shaik, A Shurki, D Danovich, PC Hiberty Journal of the American Chemical Society 118 (3), 666-671, 1996 | 99 | 1996 |
| Green's function methods for calculating ionization potentials, electron affinities, and excitation energies D Danovich Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (3), 377-387, 2011 | 95 | 2011 |
| The Nature of the Fourth Bond in the Ground State of C2: The Quadruple Bond Conundrum D Danovich, PC Hiberty, W Wu, HS Rzepa, S Shaik Chemistry–A European Journal 20 (21), 6220-6232, 2014 | 91 | 2014 |
