Leif C. Kröger

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

Malte Döntgen, Marie-Dominique Przybylski-Freund, Leif C. Kröger et al. · Journal of Chemical Theory and Computation · 2015 · 292 citations · Full text

Engineering, Molecular Biology, Reaction Pathways +22

Detailed kinetic modeling of dimethoxymethane. Part II: Experimental and theoretical study of the kinetics and reaction mechanism

Sascha Jacobs, Malte Döntgen, Awad B.S. Alquaity et al. · Combustion and Flame · 2019 · 110 citations

Kinetic Modeling, Chemical Engineering, Engineering +12

Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom

Michael Schappals, Andreas Mecklenfeld, Leif C. Kröger et al. · Journal of Chemical Theory and Computation · 2017 · 74 citations

Engineering, Experimental Thermodynamics, Computational Chemistry +20

Prediction of Chain Propagation Rate Constants of Polymerization Reactions in Aqueous NIPAM/BIS and VCL/BIS Systems

Leif C. Kröger, Wassja A. Kopp, Kai Leonhard · The Journal of Physical Chemistry B · 2017 · 71 citations · Full text

Chemical Kinetics, Engineering, Polyelectrolyte Gel +19

Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions

Wassja A. Kopp, Leif C. Kröger, Malte Döntgen et al. · Combustion and Flame · 2017 · 64 citations

Kinetic Modeling, Chemical Engineering, Engineering +10