Person

Leif Christian Kröger

M. Sc.

Model-Based Fuel Design

Kröger, Leif Christian
Chair of Technical Thermodynamics

Address

Building: 1300

Room: 217

Schinkelstraße 8

52062 Aachen

Contact

workPhone
Phone: +49 241 80 95356
Fax: +49 241 80 92255
 

Publications

Source Author(s)
[Journal Article]
The furan microsolvation blind challenge for quantum chemical methods: First steps
The journal of chemical physics, 148 (1), 1-13, 2018
[DOI: 10.1063/1.5009011]
Gottschalk, Hannes C.
Dahmani, Rahma
Ulusoy, Inga S.
Auer, Alexander A.
Suhm, Martin A.
et al.
[Journal Article]
Experimental and numerical study of a novel biofuel: 2-Butyltetrahydrofuran
Combustion and flame, 178, 257-267, 2017
[DOI: 10.1016/j.combustflame.2016.12.021]
Cai, Liming
Minwegen, Heiko
Beeckmann, Joachim Lutz
Burke, Ultan
Tripathi, Rupali
et al.
[Journal Article]
Synthesis of Poly(N-vinylcaprolactam)-Based Microgels by Precipitation Polymerization: Process Modeling and Experimental Validation
Industrial & engineering chemistry research, acs.iecr.7b03263, 2017
[DOI: 10.1021/acs.iecr.7b03263]
Janssen, Franca Alisa Laura
Pich, Andrij
Mitsos, Alexander
Kather, Michael
Leonhard, Kai Olaf
et al.
[Journal Article]
Hot β-scission of radicals formed via hydrogen abstraction
Proceedings of the Combustion Institute, 36 (1), 135-142, 2017
[DOI: 10.1016/j.proci.2016.06.088]
Döntgen, Malte
Kröger, Leif Christian
Leonhard, Kai Olaf
[Journal Article]
Ab initio kinetics predictions for H-atom abstraction from 2-butanone by H˙ and C˙H3 and the subsequent unimolecular reactions
Proceedings of the Combustion Institute, 36 (1), 203-210, 2017
[DOI: 10.1016/j.proci.2016.06.162]
Kopp, Wassja Alexander
Burke, Ultan
Döntgen, Malte
Kröger, Leif Christian
Minwegen, Heiko
et al.
[Journal Article]
Prediction of Chain Propagation Rate Constants of Polymerization Reactions in Aqueous NIPAM/BIS and VCL/BIS Systems
The journal of physical chemistry / B, 121 (13), 2887-2895, 2017
[DOI: 10.1021/acs.jpcb.6b09147]
Kröger, Leif Christian
Kopp, Wassja Alexander
Leonhard, Kai Olaf
[Poster]
Hydrogen Abstraction and Subsequent beta-Scission of Dimethoxymethane
8th European Combustion Meeting Dubrovnik 2017-04-18 - 2017-04-21, 2017
Kröger, Leif Christian
Kopp, Wassja Alexander
Döntgen, Malte
Jacobs, Sascha
Burke, Ultan
et al.
[Poster]
Dissociation cascades of oxymethylene ethers
8th European Combustion Meeting Dubrovnik 2017-04-18 - 2017-04-21, 2017
Döntgen, Malte
Wächter, Daniel
Kröger, Leif Christian
Kopp, Wassja Alexander
Leonhard, Kai Olaf
[Journal Article]
Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom
Journal of chemical theory and computation : JCTC, 2017
[DOI: 10.1021/acs.jctc.7b00489]
Schappals, Michael
Mecklenfeld, Andreas
Kröger, Leif Christian
Botan, Vitalie
Köster, Andreas
et al.
[Journal Article]
Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations
Journal of chemical theory and computation : JCTC, 13 (9), 3955-3960, 2017
[DOI: 10.1021/acs.jctc.7b00524]
Kröger, Leif Christian
Leonhard, Kai Olaf
Kopp, Wassja Alexander
Döntgen, Malte
[Journal Article]
Detailed kinetic modeling of dimethoxymethane : Part I:thermochemistry and kinetics predictions for key reactions
Combustion and flame, 2017
[DOI: 10.0.3.248/j.combustflame.2017.07.037]
Kopp, Wassja Alexander
Kröger, Leif Christian
Döntgen, Malte
Burke, Ultan
Curran, Henry J.
et al.
[Contribution to a conference proceedings]
Bestimmung des statistischen Fehlers von seltenen Ereignissen in reaktiven molekulardynamischen Simulationen
[Thermodynamik-Kolloquium 2017, 2017-09-27 - 2017-09-29, Dresden, Germany], 2017
Kröger, Leif Christian
Leonhard, Kai Olaf
Kopp, Wassja Alexander
Döntgen, Malte
[Abstract, Contribution to a conference proceedings]
Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations
[4th International Conference on Computational Engineering, ICCE 2017, 2017-09-28 - 2017-09-29, Darmstadt, Germany], 2017
Kröger, Leif Christian
Firaha, Dzmitry
Leonhard, Kai Olaf
Kopp, Wassja Alexander
Döntgen, Malte
[Poster]
Modeling of Microgel Synthesis by Precipitation Polymerization
2016 AIChE Annual Meeting San Francisco 2016-11-13 - 2016-11-18, 2016
Janssen, Franca A. L.
Pich, Andrij
Mitsos, Alexander
Kather, Michael
Leonhard, Kai Olaf
et al.
[Poster]
Modeling of Microgel Synthesis by Precipitation Polymerization
ProcessNet-Jahrestagung Aachen 2016-09-12 - 2016-09-15, 2016
Janssen, Franca
Pich, Andrij
Mitsos, Alexander
Kather, Michael
Leonhard, Kai Olaf
et al.
[Conference Presentation]
Vorhersage thermodynamischer Gleichgewichtskonstanten aus reaktiven Simulationen
Thermodynamik-Kolloquium 2015 Bochum 2015-10-05 - 2015-10-07, 2015
Döntgen, Malte
Kopp, Wassja A.
Przybylski-Freund, Marie-Dominique
Kröger, Leif C.
Leonhard, Kai Olaf
[Conference Presentation]
Reaction model development - A forward approach
3rd Aachen Conference on Computational Engineering Science Aachen 2015-07-20 - 2015-07-23, 2015
Döntgen, Malte
Kröger, Leif C.
Leonhard, Kai Olaf
[Journal Article]
Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations
Journal of chemical theory and computation, 11 (6), 2517-2524, 2015
[DOI: 10.1021/acs.jctc.5b00201]
Döntgen, Malte
Przybylski-Freund, Marie-Dominique
Kröger, Leif C.
Kopp, Wassja A.
Ismail, Ahmed E.
et al.
[Conference Presentation]
Determination of reaction pathways, rates and transition states using reactive molecular dynamics simulations
International Workshop on Molecular Modeling and Simulation Frankfurt am Main 2015-03-23 - 2015-03-24, 2015
Döntgen, Malte
Przybylski-Freund, Marie-Dominique
Kröger, Leif C.
Kopp, Wassja A.
Ismail, Ahmed E.
et al.
[Poster]
Vorhersage thermodynamischer Gleichgewichtskonstanten aus reaktiven Simulationen
Thermodynamik-Kolloquium 2015 Bochum 2015-10-05 - 2015-10-07, 2015
Döntgen, Malte
Kopp, Wassja Alexander
Przybylski-Freund, Marie-Dominique
Kröger, Leif Christian
Leonhard, Kai Olaf
[Poster]
Reaction model development : A forward approach
3rd Aachen Conference on Computational Engineering Science Aachen 2015-07-20 - 2015-07-23, 2015
Döntgen, Malte
Kröger, Leif Christian
Leonhard, Kai Olaf
[Conference Presentation]
Analyse komplexer Reaktionsnetzwerke und Ermittlung kinetischer Daten aus reaktiven molekulardynamischen Simulationen
Thermodynamik-Kolloquium 2014 Stuttgart 2014-09-22 - 2014-09-24, 2014
Kopp, A.
Döntgen, Malte
Przybylski-Freund, Marie-Dominique
Kröger, Leif Christian
Leonhard, Kai Olaf