Bannwarth Lab
@bannwarthlab.bsky.social
Theoretical Chemistry Research Group @ RWTH Aachen University
https://ipc.rwth-aachen.de/Bannwarth
https://ipc.rwth-aachen.de/Bannwarth
Highly enantiopure oxetanes via unprecedented catalytic photochemical method:
In collaboration with @bach-lab.bsky.social and @hauer-lab.bsky.social, our PhD student Mike Pauls helped elucidate the reaction course by quantum chemical calculations! Thanks to all 👏
@jacs.acspublications.org
In collaboration with @bach-lab.bsky.social and @hauer-lab.bsky.social, our PhD student Mike Pauls helped elucidate the reaction course by quantum chemical calculations! Thanks to all 👏
@jacs.acspublications.org
Excited to share the news: Niklas' paper on enantiopure oxetanes is out now in @jacs.acspublications.org. Great work by all and big thanks to all collaboration partners! 💡👏 #photochemistry #enantioselectivity
doi.org/10.1021/jacs...
doi.org/10.1021/jacs...
Oxetane Cleavage Pathways in the Excited State: Photochemical Kinetic Resolution as an Approach to Enantiopure Oxetanes
Chiral spirocyclic oxetanes [2-oxo-spiro(3H-indole-3,2′-oxetanes)] were subjected to irradiation in the presence of a chiral thioxanthone catalyst (5 mol %) at λ = 398 nm. An efficient kinetic resolut...
doi.org
May 12, 2025 at 8:16 AM
Highly enantiopure oxetanes via unprecedented catalytic photochemical method:
In collaboration with @bach-lab.bsky.social and @hauer-lab.bsky.social, our PhD student Mike Pauls helped elucidate the reaction course by quantum chemical calculations! Thanks to all 👏
@jacs.acspublications.org
In collaboration with @bach-lab.bsky.social and @hauer-lab.bsky.social, our PhD student Mike Pauls helped elucidate the reaction course by quantum chemical calculations! Thanks to all 👏
@jacs.acspublications.org
Check out our pre-print on accelerated semi-empirical electronic structure theory calculations on consumer-grade GPUs! ⬇️
Acceleration of semi-empirical electronic structure theory calculations on consumer-grade GPUs using mixed precision density matrix purification
Authors: Pit Steinbach, Christoph Bannwarth
DOI: 10.26434/chemrxiv-2025-dqh6v
Authors: Pit Steinbach, Christoph Bannwarth
DOI: 10.26434/chemrxiv-2025-dqh6v
March 7, 2025 at 10:04 AM
Check out our pre-print on accelerated semi-empirical electronic structure theory calculations on consumer-grade GPUs! ⬇️
Hello Bluesky! Here’s a look at what we the Bannwarth Lab has been up to so far:
☀️ Investigating photochemical processes with computational chemistry - efficient sampling of minimum energy crossing points (MECP):
doi.org/10.1021/acs....
🧵1/5
☀️ Investigating photochemical processes with computational chemistry - efficient sampling of minimum energy crossing points (MECP):
doi.org/10.1021/acs....
🧵1/5
March 3, 2025 at 2:52 PM
Hello Bluesky! Here’s a look at what we the Bannwarth Lab has been up to so far:
☀️ Investigating photochemical processes with computational chemistry - efficient sampling of minimum energy crossing points (MECP):
doi.org/10.1021/acs....
🧵1/5
☀️ Investigating photochemical processes with computational chemistry - efficient sampling of minimum energy crossing points (MECP):
doi.org/10.1021/acs....
🧵1/5