Multi-fuel surrogate chemical kinetic mechanisms for real world applications

Charles K. Westbrook, Marco Mehl, William J. Pitz, Goutham Kukkadapu, Scott Wagnon and Kuiwen Zhang

Phys. Chem. Chem. Phys., 2018, 20, 10588
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Kinetics in the real world: linking molecules, processes, and systems

Katharina Kohse-Höinghaus, Jürgen Troe, Jens-Uwe Grabow, Matthias Olzmann, Gernot Friedrichs and Klaus-Dieter Hungenberg

Phys. Chem. Chem. Phys., 2018, 20, 10561
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Kinetics of the reaction of the simplest Criegee intermediate with ammonia: a combination of experiment and theory

Yiqiang Liu, Cangtao Yin, Mica C. Smith, Siyue Liu, Maodu Chen, Xiaohu Zhou, Chunlei Xiao, Dongxu Dai, Jim Jr-Min Lin, Kaito Takahashi, Wenrui Dong and Xueming Yang

Phys. Chem. Chem. Phys., 2018, 20, 29669
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Identification of the Criegee intermediate reaction network in ethylene ozonolysis: impact on energy conversion strategies and atmospheric chemistry

Aric C. Rousso, Nils Hansen, Ahren W. Jasper and Yiguang Ju

Phys. Chem. Chem. Phys., 2019, 21, 7341
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Neutral Sulfuric Acid–Water Clustering Rates: Bridging the Gap between Molecular Simulation and Experiment

Philip T. M. Carlsson, Steven Celik, Daniel Becker, Tinja Olenius, Jonas Elm and Thomas Zeuch

J. Phys. Chem. Lett., 2020, 11, 4239
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On the implications of nitromethane – NO chemistry interactions for combustion processes

Krishna Prasad Shrestha, Lars Seidel, Thomas Zeuch, Gladys Moréac, Philippe Dagaut and Fabian Mauss

Fuel, 2021, 289, 119861
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Relative Rates of Hydrogen Shift Isomerizations Depend Strongly on Multiple-Structure Anharmonicity

Lili Xing, Junwei Lucas Bao, Zhandong Wang, Xuetao Wang and Donald G. Truhlar

J. Am. Chem. Soc., 2018, 140, 17556
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Unimolecular Reaction Rate Measurement of syn-CH3CHOO

Xiaohu Zhou, Yiqiang Liu, Wenrui Dong and Xueming Yang

J. Phys. Chem. Lett., 2019, 10, 4817
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Kinetic Modeling of NOx Formation and Consumption during Methanol and Ethanol Oxidation

Krishna Prasad Shrestha, Lars Seidel, Thomas Zeuch and Fabian Mauss

Combustion Science and Technology, 2019, 191, 1627
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Combustion in the future: The importance of chemistry

Katharina Kohse-Höinghaus

Proceedings of the Combustion Institute, 2021, 38, 1
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Investigation of nucleation kinetics in H2SO4 vapor through modeling of gas phase kinetics coupled with particle dynamics

Philip T. M. Carlsson and Thomas Zeuch

The Journal of Chemical Physics, 2018, 148
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Detailed Kinetic Mechanism for the Oxidation of Ammonia Including the Formation and Reduction of Nitrogen Oxides

Krishna P. Shrestha, Lars Seidel, Thomas Zeuch and Fabian Mauss

Energy Fuels, 2018, 32, 10202
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Automated chemical kinetic mechanism simplification with minimal user expertise

Riccardo Malpica Galassi, Pietro P. Ciottoli, S. Mani Sarathy, Hong G. Im, Samuel Paolucci and Mauro Valorani

Combustion and Flame, 2018, 197, 439
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Insights into nitromethane combustion from detailed kinetic modeling – Pyrolysis experiments in jet-stirred and flow reactors

Krishna Prasad Shrestha, Nicolas Vin, Olivier Herbinet, Lars Seidel, Frédérique Battin-Leclerc, Thomas Zeuch and Fabian Mauss

Fuel, 2020, 261, 116349
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Direct Trace Fitting of Experimental Data Using the Master Equation: Testing Theory and Experiments on the OH + C2H4 Reaction

D. J. Medeiros, S. H. Robertson, M. A. Blitz and P. W. Seakins

J. Phys. Chem. A, 2020, 124, 4015
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