Explores the history, challenges, and quantum mechanics behind organic electronics, focusing on intramolecular electron delocalization and semiconductor materials preparation.
Delves into computational quantum interaction phenomena in materials using high-performance computing, covering N-particle quantum mechanics, ab initio approaches, and the NOMAD Center of Excellence.
Explores quantum correlation functions and their role in molecular dynamics simulations, including the reconstruction of standard correlation functions from Kubo-transformed ones.
Explores enhancing machine learning predictions by refining error metrics and applying constraints for improved accuracy in electron density predictions.
