A Digital Lens on Molecules
In our research group, we embrace Computational Chemistry as an essential tool, a powerful digital lens that allows us to see and understand the molecular world in ways that are impossible with traditional lab techniques alone. We use advanced computer simulations and modeling to predict, explain, and guide our experimental work. This approach offers significant advantages:
- Accelerated Discovery: Computational chemistry allows us to screen thousands of molecules and reactions virtually, rapidly identifying the most promising candidates before we even step into the lab. This saves immense amounts of time and resources.
- Deeper Insight: We can model and visualize chemical reactions at the atomic level, gaining a profound understanding of how molecules interact, why a reaction proceeds in a certain way, and what the key factors are that influence its outcome.
- Strategic Design: Instead of relying solely on trial and error, we can use these digital tools to rationally design new molecules with specific properties, such as a more efficient catalyst or a more selective drug. This provides a clear roadmap for our synthetic efforts.
By integrating computational methods with our hands-on laboratory work, we are not just speeding up our research—we are elevating it. We are making discoveries more predictable, our experiments more efficient, and our understanding of chemistry more complete.
Selected Publications
Adv. Synth. Catal., 2025, e70138
Organometallics, 2025, 44, 2425 - 2433
Nat. Commun., 2024, 15, 1951
J. Org. Chem., 2022, 87, 9497-9506