An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants. - Gunnar Schmitz; Özlem Yönder; Bastian Schnieder; Rochus Schmid; Christof Hättig (J. Comput. Chem., 2021)

Adaptive regularized Gaussian process regression for application in the context of hydrogen adsorption on graphene sheets. - Gunnar Schmitz; Bastian Schnieder (J. Comput. Chem., 2023)