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Leif Christian Kröger
Leif Christian Kröger
thyssenkrupp nucera AG & Co. KGaA
Verified email at rwth-aachen.de
Title
Cited by
Cited by
Year
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
1992015
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
992019
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
722017
Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom
M Schappals, A Mecklenfeld, L Kröger, V Botan, A Köster, S Stephan, ...
Journal of Chemical Theory and Computation 13 (9), 4270-4280, 2017
702017
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
632018
Synthesis and structure of deuterated ultra-low cross-linked poly (N-isopropylacrylamide) microgels
M Brugnoni, AC Nickel, LC Kröger, A Scotti, A Pich, K Leonhard, ...
Polymer Chemistry 10 (19), 2397-2405, 2019
562019
Synthesis of Poly(N-vinylcaprolactam)-Based Microgels by Precipitation Polymerization: Process Modeling and Experimental Validation
FAL Janssen, M Kather, LC Kröger, A Mhamdi, K Leonhard, A Pich, ...
Industrial & Engineering Chemistry Research 56 (49), 14545-14556, 2017
552017
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), 014301, 2018
512018
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
342018
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), 164303, 2020
302020
Experimental and numerical study of a novel biofuel: 2-Butyltetrahydrofuran
L Cai, H Minwegen, J Beeckmann, U Burke, R Tripathi, A Ramalingam, ...
Combustion and Flame 178, 257-267, 2017
302017
Rx-COSMO-CAMD: Computer-Aided Molecular Design of Reaction Solvents Based on Predictive Kinetics from Quantum Chemistry
C Gertig, L Kröger, L Fleitmann, J Scheffczyk, A Bardow, K Leonhard
Industrial & Engineering Chemistry Research 58 (51), 22835-22846, 2019
292019
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
282017
Prediction of Solvation Free Energies of Ionic Solutes in Neutral Solvents
LC Kröger, S Müller, I Smirnova, K Leonhard
The Journal of Physical Chemistry A 124 (20), 4171-4181, 2020
232020
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
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
202017
A Neural Network-Based Framework to Predict Process-Specific Environmental Impacts
J Kleinekorte, L Kröger, K Leonhard, A Bardow
Computer Aided Chemical Engineering 46, 1447-1452, 2019
182019
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
172021
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
Kinetic Modeling of Precipitation Terpolymerization for Functional Microgels
FAL Janssen, A Ksiazkiewicz, M Kather, LC Kröger, A Mhamdi, ...
Computer Aided Chemical Engineering 43, 109-114, 2018
162018
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