Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

Döntgen, Malte; Przybylski-Freund, Marie-Dominique; Kröger, Leif Christian; Kopp, Wassja Alexander; Ismail, Ahmed E.; Leonhard, Kai (Corresponding author)

Washington, DC : American Chemical Society (ACS) (2015, 2020)
Journal Article

In: Journal of chemical theory and computation
Volume: 11
Issue: 6
Page(s)/Article-Nr.: 2517-2524


  • Aachen Institute for Advanced Study in Computational Engineering Science [080003]
  • Maßgeschneiderte Kraftstoffe aus Biomasse [080026]
  • Department of Computer Science [120000]
  • Chair and Institute of Technical Thermodynamics [412110]
  • [412130]