Check out our new collaborative paper on machine learning for nonadiabatic molecular dynamics published in @chemicalscience.rsc.org. It provides an overview of the current state-of-the-art and best practices. Thx to @jwestermayr.bsky.social @stevenalopez.bsky.social @rcrespootero.bsky.social ...

Machine learning for nonadiabatic molecular dynamics: best practices and recent progress

Exploring molecular excited states holds immense significance across organic chemistry, chemical biology, and materials science. Understanding the photophysical properties of molecular chromophores is...

doi.org

I am happy to share that I am starting a new role as an Assistant Professor at the University of Chemistry and Technology in Prague (@vschtpraha.bsky.social), at the Department of Mathematics, Informatics and Cybernetics. I will further focus on entangling quantum chemistry with machine learning.