Jonny Proppe
PhD thesis 2020, M. Reiher group
"Computational Systems Chemistry with Rigorous Uncertainty Quantification"
Jonny Proppe is awarded the IBM Research Forschungspreis for introducing rigorous uncertainty quantification into first-principles-based computational systems chemistry. His work combines in a novel and innovative way the quantification of uncertainty for quantum chemical observables and its propagation to model complex chemical processes from first principles.