Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations. - Malte Döntgen; Felix Schmalz; Wassja A. Kopp; Leif C. Kröger; Kai Leonhard (J. Chem. Inf. Model., 2018)

Atomic Partial Charges as Descriptors for Barrier Heights. - Malte Döntgen; Yann Fenard; K. Alexander Heufer (J. Chem. Inf. Model., 2020)