Experience
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.
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