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Computational & Physical Organic Chemistry

Our research focus is understanding molecular interactions, in particular in transition states. This allows us to understand, predict, and manipulate chemical reactivity and selectivity.

To achieve this goal, we are using and developing energy decomposition methods. These allow us to unearth different contributions to interaction energies and produce insights that lead to generalizable models. 

Our work is highly collaborative and we are currently working together with 7 research groups to solve problems in fields ranging from the chemistry of Lanthanides and Actinides to the field of bioorthogonal chemistry.

Dennis Svatunek

Dr. Dennis Svatunek
Principal Investigator & Team Leader
TU Wien


Introducing 2D Energy Decomposition Analysis


We introduced a 2D Energy Decomposition Analysis and applied it to study the origin of the Bürgi-Dunitz angle.
This advanced analysis method has several advantages over conventional Energy Decomposition Analysis, including a nice graphical representation of different effects governing reactivity.

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