Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations

Döntgen, Malte; Schmalz, Felix; Kopp, Wassja Alexander; Kröger, Leif Christian; Leonhard, Kai (Corresponding author)

Washington, DC : American Chemical Society (2018, 2019)
Journal Article

In: Journal of chemical information and modeling
Volume: 58
Issue: 7
Page(s)/Article-Nr.: 1343-1355


  • Chair and Institute of Technical Thermodynamics [412110]