Druckansicht der Internetadresse:

Faculty of Biology, Chemistry & Earth Sciences

Prof. Dr. Margraf – Physical Chemistry V: Theory and Machine Learning

Print page



New Paper on Estimating Free Energy Barriers with Machine Learning


Sina and Hyunwook's new paper on estimating anharmonic free energy barriers for catalytic reactions is now online at JCTC. They show that iteratively trained machine learning potentials are a great tool towards statistically rigorous predictions beyond the harmonic approximation. On top we learned interesting things about DFT functionals for surface catalysis, and the interplay between the approximations we typically make in computational surface catalysis.

Facebook Twitter Youtube-Kanal Instagram LinkedIn UBT-A Contact