Emilio Martinez-Nunez
@emiliomart.bsky.social
Professor of Physical Chemistry
Computational and Theoretical Chemist
https://github.com/emartineznunez/AutoMeKin
Computational and Theoretical Chemist
https://github.com/emartineznunez/AutoMeKin
From automatic mechanism discovery to kinetic Monte Carlo: a semi-automated deep dive into how BPA degrades under Fenton-type conditions.
Proud to share our new work in Chemical Engineering Journal!
🔗https://doi.org/10.1016/j.cej.2025.169248
Proud to share our new work in Chemical Engineering Journal!
🔗https://doi.org/10.1016/j.cej.2025.169248
November 11, 2025 at 5:11 PM
From automatic mechanism discovery to kinetic Monte Carlo: a semi-automated deep dive into how BPA degrades under Fenton-type conditions.
Proud to share our new work in Chemical Engineering Journal!
🔗https://doi.org/10.1016/j.cej.2025.169248
Proud to share our new work in Chemical Engineering Journal!
🔗https://doi.org/10.1016/j.cej.2025.169248
AutoMeKin doing its thing to predict cluster structures
chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
April 25, 2024 at 5:30 PM
AutoMeKin doing its thing to predict cluster structures
chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
Reposted by Emilio Martinez-Nunez
Generate new molecules from fragments with Diffusion model #cheminformatics #rdkit #difflinker #memo iwatobipen.wordpress.com/2024/04/24/g...
Generate new molecules from fragments with Diffusion model #cheminformatics #rdkit #difflinker #memo
Designing linked molecule from fragments is one of the important task for drug desing such as FBDD, Scaffold hopping (e.g. replace core) and PROTAC molecule design. As readers know there are lots of s...
iwatobipen.wordpress.com
April 24, 2024 at 2:53 PM
Generate new molecules from fragments with Diffusion model #cheminformatics #rdkit #difflinker #memo iwatobipen.wordpress.com/2024/04/24/g...