We apply  the tools of computational quantum chemistry to study a variety of chemical and biochemical systems and their properties, focussing on transition-metal and f-element chemistry, homogeneous and bio-catalysis, and NMR properties. State-of-the-art methods are employed, mostly rooted in density-functional theory (DFT), including quantum-mechanical/molecular-mechanical (QM/MM) calculations and first-principles molecular dynamics simulations. Read more.

The ultimate goal of computational chemistry is the virtual lab, where the outcome of experiments is predicted from first principles. Due to fast computers and advanced quantum-chemical methods and program packages, such predictions have already reached a reliability that make them valuable complements to experimental techniques. In my group, suitable theoretical tools are applied to a wide variety of chemical problems, mostly from the diverse and vibrant field of transition-metal and f-element chemistry. Typical targets of our investigations are structures, reactivities, and spectroscopic properties of systems ranging from simple organometallic species to complex metalloenzymes. Special attention is called to speciation of lanthanide and actinide complexes in solution, mechanisms in homogeneous or bio-catalysis, and to structure-NMR relationships. See also the group website; for more information on computational chemistry in St Andrews see here.

PhD 1992 Erlangen (P. v. R. Schleyer); 1992-1993 Postdoc University of Georgia (USA), Athens  (H. F. Schaefer III); 1993-1999 Institute of Organic Chemistry (Oberassistent), University of Zürich; Habilitation 1998, Zürich; 1999-2007 Max-Planck-Institut für Kohlenforschung, Mülheim/Ruhr; since 2008 Chair of Computational Chemistry at the University of St. Andrews.

Computational modeling of structures, properties and reactivities of molecules and materials.

First- and second year tutorials in Physical Chemistry

Workshop on symmetry (3rd year)

Lab courses on Computational Chemistry (3rd and 4th year)

Lectures on quantum-chemical electronic structure calculations (4th and 5th year), including distance lesarning