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During the 20 years of work in the theoretical chemistry and its application we had to deal with a wide range of research topics:

  • quantum mechanics:
    self consistent field, density functional and correlated electronic structure methods on the semi-empirical as well as ab initio level of theory for molecular geometries, electronic properties and reactivity in the electronic ground state and electronically excited states (e.g. organometallics, photochemical reactions).

  • molecular mechanics:
    various force fields for geometries and ensemble properties of molecules (from small organic, organometallic and metal complexes to proteins and protein/drug complexes), condensed systems and solutions, parameter development for new structural features in metal complexes and for transition state analogues.

  • model development:
    determination of the essential features in the structures, electronic and spectroscopic properties as well as reactivities of molecular systems in order to derive simplified and easy-to-use models for the relevant quantities (e.g. radical reactions, MCD spectra, regioselectivity and stereoselectivity).

  • method implementation:
    development of the full-featured modelling program MOBY implementing and extending various force field and quantum mechanics methods, devising novel algorithms for protein structure preparation and drug design and automated procedures for virtual screening.