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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.

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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. 

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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

News

Introducing 2D Energy Decomposition Analysis

10/05/2023

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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