| 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 | 201 | 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 | 99 | 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 | 72 | 2017 |
| 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 | 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 | 63 | 2018 |
| 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 | 56 | 2019 |
| 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 | 55 | 2017 |
| 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 | 51 | 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 | 34 | 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), 164303, 2020 | 30 | 2020 |
| 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 | 30 | 2017 |
| 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 | 29 | 2019 |
| 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 | 28 | 2017 |
| 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 | 23 | 2020 |
| 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 |
| 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 |
| 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 | 18 | 2019 |
| 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 | 17 | 2021 |
| 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 | 17 | 2019 |
| 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 | 16 | 2018 |
