Junior Group Leader, Theoretical & Computational Chemistry
Welcome to the Computational Chemistry Lab
Our aim is to understand and predict structure formation and reactivity in chemistry. Therefore, we develop multi-level computational protocols using methodologies from Molecular Dynamics to (ab initio) quantum chemistry.
Our main focus is the prediction of reactivity and selectivity in catalysis and in complex molecular systems.
- 45+ Publications
- August 2021
Most Recent
5 days ago
Amazing Mn chemistry by @Kirchner_Lab @tu_wien https://t.co/mCzZtE1bHc 
Amazing Mn chemistry by @Kirchner_Lab @tu_wien https://t.co/mCzZtE1bHc
Karl Kirchner @Kirchner_Lab
Mn(I) alkyl complexes – the next chapter. Very proud to present our new manganese catalyzed reaction from @Kirchner_Lab is out @J_A_C_S. Manganese-Catalyzed Dehydrogenative Silylation of Alkenes Following two Parallel Inner-Sphere Pathways https://t.co/9k61nHHahD. https://t.co/z6STf7cxir
Mn(I) alkyl complexes – the next chapter. Very proud to present our new manganese catalyzed reaction from @Kirchner_Lab is out @J_A_C_S. Manganese-Catalyzed Dehydrogenative Silylation of Alkenes Following two Parallel Inner-Sphere Pathways https://t.co/9k61nHHahD. https://t.co/z6STf7cxir
2 weeks ago
Twitter trolling WhatsApp, Instagram and Facebook.… 😂
#Serverless #WhatsAppDown #Facebookdown #WhatsApp
#instagramdown #serverdown https://t.co/blU87FBkDg
Twitter trolling WhatsApp, Instagram and Facebook.… 😂
#Serverless #WhatsAppDown #Facebookdown #WhatsApp
#instagramdown #serverdown https://t.co/blU87FBkDg
Overview
Research
We develop multi-scale modelling protocols to solve chemical problems. A focus is on the elucidation of reaction mechanims and reactivity in (transition-metal) catalysis and in complex systems.
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