| Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulations M Döntgen, MD Przybylski-Freund, LC Kröger, WA Kopp, AE Ismail, ... Journal of chemical theory and computation 11 (6), 2517-2524, 2015 | 228 | 2015 |
| Detailed kinetic modeling of dimethoxymethane. Part II: Experimental and theoretical study of the kinetics and reaction mechanism S Jacobs, M Döntgen, ABS Alquaity, WA Kopp, LC Kröger, U Burke, ... Combustion and Flame 205, 522-533, 2019 | 112 | 2019 |
| Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions WA Kopp, LC Kröger, M Döntgen, S Jacobs, U Burke, HJ Curran, ... Combustion and Flame 189, 433-442, 2018 | 67 | 2018 |
| Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations M Döntgen, F Schmalz, WA Kopp, LC Kröger, K Leonhard Journal of chemical information and modeling 58 (7), 1343-1355, 2018 | 42 | 2018 |
| Assessing statistical uncertainties of rare events in reactive molecular dynamics simulations LC Kröger, WA Kopp, M Döntgen, K Leonhard Journal of Chemical Theory and Computation 13 (9), 3955-3960, 2017 | 32 | 2017 |
| Experimental and theoretical investigations of methyl formate oxidation including hot β-scission H Minwegen, M Döntgen, C Hemken, RD Büttgen, K Leonhard, KA Heufer Proceedings of the Combustion Institute 37 (1), 307-314, 2019 | 28 | 2019 |
| Ab initio kinetics predictions for H-atom abstraction from diethoxymethane by hydrogen, methyl, and ethyl radicals and the subsequent unimolecular reactions LC Kröger, M Döntgen, D Firaha, WA Kopp, K Leonhard Proceedings of the Combustion Institute 37 (1), 275-282, 2019 | 26 | 2019 |
| Discussion of the separation of chemical and relaxational kinetics of chemically activated intermediates in master equation simulations M Döntgen, K Leonhard The Journal of Physical Chemistry A 121 (8), 1563-1570, 2017 | 24 | 2017 |
| A comprehensive experimental and kinetic modeling study of the combustion chemistry of diethoxymethane S Jacobs, M Döntgen, ABS Alquaity, R Hesse, S Kruse, J Beeckmann, ... Energy & Fuels 35 (19), 16086-16100, 2021 | 23 | 2021 |
| Direct kinetics study of CH 2 OO+ methyl vinyl ketone and CH 2 OO+ methacrolein reactions and an upper limit determination for CH 2 OO+ CO reaction AJ Eskola, M Döntgen, B Rotavera, RL Caravan, O Welz, JD Savee, ... Physical Chemistry Chemical Physics 20 (29), 19373-19381, 2018 | 21 | 2018 |
| Ab initio kinetics predictions for H-atom abstraction from 2-butanone by H and CH3 and the subsequent unimolecular reactions WA Kopp, U Burke, M Döntgen, LC Kröger, H Minwegen, KA Heufer, ... Proceedings of the Combustion Institute 36 (1), 203–210, 2017 | 21 | 2017 |
| Exploring the combustion chemistry of a novel lignocellulose-derived biofuel: cyclopentanol. Part I: quantum chemistry calculation and kinetic modeling L Cai, L Kröger, M Döntgen, K Leonhard, K Narayanaswamy, SM Sarathy, ... Combustion and Flame 210, 490-501, 2019 | 19 | 2019 |
| Oxidation Kinetics and Thermodynamics of Resonance-Stabilized Radicals: The Pent-1-en-3-yl + O2 Reaction M Döntgen, TT Pekkanen, SP Joshi, RS Timonen, AJ Eskola The Journal of Physical Chemistry A 123 (37), 7897-7910, 2019 | 17 | 2019 |
| Hydrogen Abstraction from n-Butyl Formate by H• and HO2• WA Kopp, RT Langer, M Döntgen, K Leonhard The Journal of Physical Chemistry A 117 (31), 6757-6770, 2013 | 17 | 2013 |
| Atomic partial charges as descriptors for barrier heights M Döntgen, Y Fenard, KA Heufer Journal of Chemical Information and Modeling 60 (12), 5928-5931, 2020 | 15 | 2020 |
| Hot β-scission of radicals formed via hydrogen abstraction M Döntgen, LC Kröger, K Leonhard Proceedings of the Combustion Institute 36 (1), 135–142, 2017 | 15 | 2017 |
| Exploring the Chemistry of Low‐Temperature Ignition by Pressure‐Accelerated Dynamics L Krep, WA Kopp, LC Kröger, M Döntgen, K Leonhard ChemSystemsChem 2 (4), e1900043, 2020 | 13 | 2020 |
| Updated thermochemistry for renewable transportation fuels: New groups and group values for acetals and ethers, their radicals, and peroxy species M Döntgen, WA Kopp, F vom Lehn, LC Kröger, H Pitsch, K Leonhard, ... International Journal of Chemical Kinetics 53 (2), 299-307, 2021 | 12 | 2021 |
| Proceeding on the riddles of ketene pyrolysis by applying ab initio quantum chemical computational methods in a detailed kinetic modeling study H Minwegen, M Döntgen, Y Fenard, P Morsch, KA Heufer Proceedings of the Combustion Institute 38 (1), 749-755, 2021 | 12 | 2021 |
| Solving the riddle of the high-temperature chemistry of 1, 3-dioxolane A Wildenberg, M Döntgen, IS Roy, C Huang, B Lefort, L Le Moyne, ... Proceedings of the Combustion Institute 39 (1), 705-713, 2023 | 11 | 2023 |
Kai LeonhardProfessor in Thermodynamics, RWTH Aachen UniversityEmail verificata su ltt.rwth-aachen.de
