Malte Döntgen

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

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

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

Malte Döntgen, Felix Schmalz, Wassja A. Kopp et al. · Journal of Chemical Information and Modeling · 2018 · 52 citations · Full text

Quantum Chemistry Simulations, Engineering, Automated Scheme +17

Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations

Leif C. Kröger, Wassja A. Kopp, Malte Döntgen et al. · Journal of Chemical Theory and Computation · 2017 · 40 citations · Full text

Engineering, Reactive Md Simulations, Molecular Biology +21