🔊How reliable, reproducible and reusable are your computational chemistry data?
Check out our recent perspective on that topic. #compchem #chemicaldata #dataforml @chemistry-tuw.bsky.social @tuwien.at
Check out our recent perspective on that topic. #compchem #chemicaldata #dataforml @chemistry-tuw.bsky.social @tuwien.at
Perspective article now online:
Generating reliable and reproducible data for reusable quantum chemical reaction free-energy profiles by Maren Podewitz @podewitzlab.bsky.social
www.nature.com/articles/s44... ($)
#Chemsky
Generating reliable and reproducible data for reusable quantum chemical reaction free-energy profiles by Maren Podewitz @podewitzlab.bsky.social
www.nature.com/articles/s44... ($)
#Chemsky
Generating reliable and reproducible data for reusable quantum chemical reaction free-energy profiles - Nature Synthesis
The guidance of experimental studies with computational exploration of reaction mechanisms has become a key tool in chemistry. This Perspective highlights challenges and best practices for generating ...
www.nature.com
July 30, 2025 at 7:14 AM
🔊How reliable, reproducible and reusable are your computational chemistry data?
Check out our recent perspective on that topic. #compchem #chemicaldata #dataforml @chemistry-tuw.bsky.social @tuwien.at
Check out our recent perspective on that topic. #compchem #chemicaldata #dataforml @chemistry-tuw.bsky.social @tuwien.at