Tom Ziegler

Over 350 original articles in various international journals.

The development of DFT based methods and their application to catalysis involving transition metals. Has contributed with an energy decomposition scheme to the analysis of metal ligand bond strengths including relativistic effects (E.J. Baerends, J.G. Snijders). Developed one of the first DFT based methods utilizing energy gradients for geometry optimization, transition state searches and minimum paths (L. Versluis, L. Fan, L. Deng). Introduced early and fully relativistic DFT-based methods for the calculation of NMR Chemical Shifts (G. Schreckenbach, S.Wolff, E.J.Baerends), Spin-Spin Coupling Constants (J.Autschbach) and g-tensors (G. Schreckenbach, S. Patchkowskii). Most recent developments involve TD-DFT implementations of methods for the simulation of CD (J.Autschbach) and MCD (M.Seth) metal spectra. Has also developed methods based on ab initio molecular dynamics that optimize transition state structures on the free energy surface rather than on the potential energy surface (T. Woo, P. Paul Fleurat ). He has on the application side worked with several companies such as Total, BASF, Bayer, Nova Chemicals, Eastman, Mitsui, Procter&Gamble on the computational design of catalysts for olefin polymerization, functionalization of hydrocarbons, and epoxidation of olefins. Is currently initiating computational research in heterogeneous catalysis involving the gasification of coal and the elementary processes in solid oxide fuel cells.