フォロー
Malte Döntgen
Malte Döntgen
Chair of High Pressure Gas Dynamics, RWTH Aachen University, Aachen, Germany
確認したメール アドレス: hgd.rwth-aachen.de
タイトル
引用先
引用先
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
1882015
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
972019
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
622018
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
312018
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
262017
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
252019
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
232019
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
232017
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
212018
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
202017
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
172019
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
162013
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
152021
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
152019
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
122020
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
122017
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
112021
Reactions of chemically activated formic acid formed via HCO+ OH
M Döntgen, K Leonhard
The Journal of Physical Chemistry A 120 (11), 1819-1824, 2016
112016
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
102021
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
102020
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