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Computer Chemistry Center

Dr. Tatyana Shubina

 

Dr. Tatyana Shubina, PhD

 

Research Focus

In our research we use high level ab initio calculations (including CASSCF/CASPT2) to computationally study problems in bio(in)organic and  physical chemistry, catalysis with the special focus on systems containing transition metals.

Recent examples deal with structures, properties and reactivity of metalloporphyrins, properties of fullerene-containing systems and reactivity of trishomocubane hydrocarbons.