Johannes Kästner
@johanneskaestner.bsky.social
Computational chemistry professor at @unistuttgart.bsky.social simulating reaction mechanisms, atom tunneling, astrochemistry, MachineLearning.
https://www.uni-stuttgart.de/theochem/kaestner
https://www.uni-stuttgart.de/theochem/kaestner
So, we developed a computational workflow ⚗️💻 that can be reproduced by anyone on any molecule to determine the sizes of molecules. Obviously, we also provide a list for many common probe molecules. Work by 👩💻Katrin Gugeler and Michael Dyballa published in pubs.acs.org/doi/10.1021/... ACS Catalysis 🧪.
Computational Approach for Determining Molecular Diameters and Access to Pores
Proper use of shape-selectivity effects requires (1) spatially resolved locations of active sites and (2) an optimized ratio between molecular and pore diameters. While effective pore diameters depend...
pubs.acs.org
March 10, 2025 at 8:48 AM
So, we developed a computational workflow ⚗️💻 that can be reproduced by anyone on any molecule to determine the sizes of molecules. Obviously, we also provide a list for many common probe molecules. Work by 👩💻Katrin Gugeler and Michael Dyballa published in pubs.acs.org/doi/10.1021/... ACS Catalysis 🧪.
Thanks for putting it up, Mario! I wouldn't mind being included, too ;-).
November 18, 2024 at 12:04 PM
Thanks for putting it up, Mario! I wouldn't mind being included, too ;-).