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

Institutions

• 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]