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F.Matthias Bickelhaupt
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Chemistry with ADF
G Te Velde, FM Bickelhaupt, EJ Baerends, C Fonseca Guerra, ...
Journal of Computational Chemistry 22 (9), 931-967, 2001
104912001
Kohn‐Sham Density Functional Theory: Predicting and Understanding Chemistry
FM Bickelhaupt, EJ Baerends
Reviews in Computational Chemistry, Volume 15, 1-86, 2007
17052007
Analyzing reaction rates with the distortion/interaction‐activation strain model
FM Bickelhaupt, KN Houk
Angewandte Chemie International Edition 56 (34), 10070-10086, 2017
12222017
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
11722004
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
6692014
The activation strain model of chemical reactivity
WJ van Zeist, FM Bickelhaupt
Organic & biomolecular chemistry 8 (14), 3118-3127, 2010
6582010
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
5891999
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
5182000
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
5082014
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
4612003
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
4341999
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
4172006
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
3872005
ADF2017, SCM, theoretical chemistry
EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ...
Vrije Universiteit, 2017
3852017
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
3591996
The activation strain model and molecular orbital theory
LP Wolters, FM Bickelhaupt
Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (4), 324-343, 2015
3272015
Orbital overlap and chemical bonding
A Krapp, FM Bickelhaupt, G Frenking
Chemistry–A European Journal 12 (36), 9196-9216, 2006
3182006
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
2682006
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
2552001
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
2522000
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Artikelen 1–20