- Theoretical and computational chemistry
- Magnetic properties of molecules (NMR etc.)
- Theory and computation of optical activity
- Transition metal systems
- M. Sc. University of Siegen, Germany (1996)
- Ph.D. University of Siegen, Germany (1999)
- Research Fellow, University of Calgary, Canada (1999-2002)
- "Emmy Noether" Fellow of the German Science Foundation, University of Erlangen, Germany (2002-2003)
- 2007 UB Exceptional Scholar Award (Young Investigator)
Theory and computation of response properties of molecules such as NMR parameters (chemical shifts, spin-spin coupling constants), optical activity – related parameters (circular dichroism, optical rotation, vibrational optical activity), nonlinear properties, and other spectral parameters; vibrational corrections; computation of properties and spectra of transition metal complexes; NMR of carbon nanotubes and other nano-scale systems; density functional theory, relativistic quantum chemistry
Our research focuses on the computation of molecular properties that are important in many areas of chemistry and other physical sciences. These properties are obtained when considering how a molecule interacts with electric and magnetic fields, for example, or when considering what happens to the electronic structure when the atoms in a molecule vibrate. We study a variety of inorganic and organic molecules, nanotubes, metal nanoclusters, fullerenes as well as models for systems that are of importance in biochemistry and materials science. Further, we develop theoretical methods and computer programs for such computations. These methods are applicable to molecules that contain atoms from the whole periodic table. We are collaborating with several research groups around the world. Currently, our efforts are concentrated on:
- Development and improvement (speed, accuracy, size of the molecules that can be studied) of theoretical methods and computer programs for the first-principles calculation of molecular response properties.
- Nano-scale systems such as carbon nanotubes: Can we potentially learn something useful about nanotubes using NMR?
- Computations on molecules with heavy (4d and 5d) transition metal atoms by employing relativistic methods (in particular NMR).
- Using ab-initio molecular dynamics to describe solvent effects on NMR parameters of metal complexes.
- Developing and applying intuitive analyses for the interpretation of chemical trends of molecular response properties (using localized orbitals).
- Vibrational corrections of molecular properties (mainly optical rotation, magneto-optical rotation, and NMR parameters).
- Vibrational optical activity.
- Studying the optical activity of amino acids in solution using computational methods.
Selected Recent Publications