| Chemistry with ADF G Te Velde, FM Bickelhaupt, EJ Baerends, C Fonseca Guerra, ... Journal of Computational Chemistry 22 (9), 931-967, 2001 | 10757 | 2001 |
| Kohn‐Sham Density Functional Theory: Predicting and Understanding Chemistry FM Bickelhaupt, EJ Baerends Reviews in Computational Chemistry, Volume 15, 1-86, 2007 | 1752 | 2007 |
| Analyzing reaction rates with the distortion/interaction‐activation strain model FM Bickelhaupt, KN Houk Angewandte Chemie International Edition 56 (34), 10070-10086, 2017 | 1307 | 2017 |
| Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis C Fonseca Guerra, JW Handgraaf, EJ Baerends, FM Bickelhaupt Journal of computational chemistry 25 (2), 189-210, 2004 | 1208 | 2004 |
| The activation strain model and molecular orbital theory: understanding and designing chemical reactions I Fernández, FM Bickelhaupt Chemical Society Reviews 43 (14), 4953-4967, 2014 | 697 | 2014 |
| The activation strain model of chemical reactivity WJ van Zeist, FM Bickelhaupt Organic & biomolecular chemistry 8 (14), 3118-3127, 2010 | 672 | 2010 |
| Understanding reactivity with Kohn–Sham molecular orbital theory: E2–SN2 mechanistic spectrum and other concepts FM Bickelhaupt Journal of computational chemistry 20 (1), 114-128, 1999 | 602 | 1999 |
| Hydrogen bonding in DNA base pairs: reconciliation of theory and experiment C Fonseca Guerra, FM Bickelhaupt, JG Snijders, EJ Baerends Journal of the American Chemical Society 122 (17), 4117-4128, 2000 | 527 | 2000 |
| ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ... ADF. Available online: http://www. scm. com (accessed on 20 April 2020), 2014 | 521 | 2014 |
| Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies K Senthilkumar, FC Grozema, FM Bickelhaupt, LDA Siebbeles The Journal of chemical physics 119 (18), 9809-9817, 2003 | 463 | 2003 |
| The nature of the hydrogen bond in DNA base pairs: the role of charge transfer and resonance assistance CF Guerra, FM Bickelhaupt, JG Snijders, EJ Baerends Chemistry-A European Journal 5, 3581, 1999 | 442 | 1999 |
| Hydrogen–hydrogen bonding in planar biphenyl, predicted by atoms‐in‐molecules theory, does not exist J Poater, M Solà, FM Bickelhaupt Chemistry–A European Journal 12 (10), 2889-2895, 2006 | 424 | 2006 |
| ADF2017, SCM, theoretical chemistry EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... Vrije Universiteit, 2017 | 396 | 2017 |
| Absolute rates of hole transfer in DNA K Senthilkumar, FC Grozema, CF Guerra, FM Bickelhaupt, FD Lewis, ... Journal of the American Chemical Society 127 (42), 14894-14903, 2005 | 390 | 2005 |
| The Carbon−Lithium Electron Pair Bond in (CH3Li)n (n = 1, 2, 4) FM Bickelhaupt, NJR van Eikema Hommes, C Fonseca Guerra, ... Organometallics 15 (13), 2923-2931, 1996 | 363 | 1996 |
| The activation strain model and molecular orbital theory LP Wolters, FM Bickelhaupt Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (4), 324-343, 2015 | 341 | 2015 |
| Orbital overlap and chemical bonding A Krapp, FM Bickelhaupt, G Frenking Chemistry–A European Journal 12 (36), 9196-9216, 2006 | 323 | 2006 |
| A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power J Poater, M Solà, FM Bickelhaupt Chemistry–A European Journal 12 (10), 2902-2905, 2006 | 271 | 2006 |
| A.; snijders, JG; ziegler, t G Te Velde, FM Bickelhaupt, EJ Baerends, C Fonseca Guerra, ... Chemistry with ADF. J. Comput. Chem 22 (9), 931-967, 2001 | 261 | 2001 |
| The Nature of the Transition Metal−Carbonyl Bond and the Question about the Valence Orbitals of Transition Metals. A Bond-Energy Decomposition Analysis of TM(CO)6q (TMq = Hf2-, Ta-, W, Re … A Diefenbach, FM Bickelhaupt, G Frenking Journal of the American Chemical Society 122 (27), 6449-6458, 2000 | 257 | 2000 |