Chemical Bonding Theory

One of the core interests of the group is the development of modern chemical bonding theory and models that reveal the causal relationships between electronic structure, molecular geometry as well as reactivity and other properties (e.g., spectra, magnetic properties etc.). Our development work is centered around quantitative molecular orbital (KS-MO) theory as contained in Kohn-Sham density functional theory (KS-DFT) and a matching canonical energy decomposition analysis (EDA) method. Other project lines focus on the charge-density rearrangement upon bond formation (VDD method). In this project line, students can work on further development of the techniques, new models as well as on the creation of theoretical frameworks and their physical interpretation. Applications can be oriented towards not yet understood and/or novel bonding motifs or towards chemical reactivity theory (see other projects, below).

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Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry

F. M. Bickelhaupt, E. J. Baerends

In: Reviews in Computational Chemistry; K. B. Lipkowitz and D. B. Boyd, Eds.; Wiley-VCH: New York, 2000, Vol. 15, pp. 1-86

Voronoi Deformation Density (VDD) charges. Assessment of the Mulliken, Bader, Hirshfeld, Weinhold and VDD methods for Charge Analysis

C. Fonseca Guerra, J.-W. Handgraaf, E. J. Baerends, F. M. Bickelhaupt

J. Comput. Chem. 2004, 25, 189-210

Energy Decomposition Analysis in the Context of Quantitative Molecular Orbital Theory

T. A. Hamlin, P. Vermeeren, C. Fonseca Guerra, F. M. Bickelhaupt

In:Complementary Bonding Analyses; S. Grabowski, Ed.; De Gruyter: Berlin, 2021, in press