| 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 | 193 | 2015 |
| Role of peroxy chemistry in the high-pressure ignition of n-butanol–Experiments and detailed kinetic modelling S Vranckx, KA Heufer, C Lee, H Olivier, L Schill, WA Kopp, K Leonhard, ... combustion and flame 158 (8), 1444-1455, 2011 | 149 | 2011 |
| 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 | 98 | 2019 |
| Prediction of chain propagation rate constants of polymerization reactions in aqueous NIPAM/BIS and VCL/BIS systems LC Kröger, WA Kopp, K Leonhard The Journal of Physical Chemistry B 121 (13), 2887-2895, 2017 | 70 | 2017 |
| 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 | 62 | 2018 |
| A comprehensive experimental and kinetic modeling study of butanone U Burke, J Beeckmann, WA Kopp, Y Uygun, H Olivier, K Leonhard, ... Combustion and Flame 168, 296-309, 2016 | 55 | 2016 |
| The furan microsolvation blind challenge for quantum chemical methods: First steps HC Gottschalk, A Poblotzki, MA Suhm, MM Al-Mogren, J Antony, AA Auer, ... The Journal of Chemical Physics 148 (1), 2018 | 50 | 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 | 33 | 2018 |
| The first microsolvation step for furans: New experiments and benchmarking strategies HC Gottschalk, A Poblotzki, M Fatima, DA Obenchain, C Pérez, J Antony, ... The Journal of Chemical Physics 152 (16), 2020 | 30 | 2020 |
| 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 | 27 | 2017 |
| 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 | 23 | 2019 |
| Efficient yet accurate approximations for ab initio calculations of alcohol cluster thermochemistry M Umer, WA Kopp, K Leonhard The Journal of Chemical Physics 143 (21), 2015 | 21 | 2015 |
| Ab initio kinetics predictions for H-atom abstraction from 2-butanone by H˙ and C˙ H3 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 | 20 | 2017 |
| 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 | 16 | 2013 |
| Efficient reaction space exploration with ChemTraYzer-TAD L Krep, IS Roy, W Kopp, F Schmalz, C Huang, K Leonhard Journal of Chemical Information and Modeling 62 (4), 890-902, 2022 | 15 | 2022 |
| An experimental and kinetic modelling study of n-butyl formate combustion S Vranckx, J Beeckmann, WA Kopp, C Lee, L Cai, HK Chakravarty, ... Combustion and flame 160 (12), 2680-2692, 2013 | 15 | 2013 |
| Correcting rate constants from anharmonic molecular dynamics for quantum effects F Schmalz, WA Kopp, LC Kröger, K Leonhard ACS omega 5 (5), 2242-2253, 2020 | 12 | 2020 |
| 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 | 11 | 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 | 10 | 2021 |
| The first HyDRA challenge for computational vibrational spectroscopy TL Fischer, M Bödecker, SM Schweer, J Dupont, V Lepère, ... Physical Chemistry Chemical Physics 25 (33), 22089-22102, 2023 | 7 | 2023 |
Malte DöntgenChair of High Pressure Gas Dynamics, RWTH Aachen University, Aachen, GermanyVerified email at hgd.rwth-aachen.de
