Person

Lukas Krep

M. Sc. RWTH

Modellierung und Design molekularer Systeme

Krep, Lukas Urheberrecht: © Lehrstuhl fuer Technische Thermodynamik der RWTH Aachen
Lehrstuhl für Technische Thermodynamik und Institut für Thermodynamik

Adresse

Gebäude: 1300

Raum: 217

Schinkelstraße 8

52062 Aachen

Kontakt

WorkPhone
Telefon: +49 241 80 93487
 

Publikationen

Quelle Autor(en)
[Poster]
Exploring new reaction pathways with molecular simulations for the low-temperature chemistry of 1,3-dioxolane combustion
10th International Conference "Fuel Science - From Production to Propulsion Aachen 2022-05-10 - 2022-05-12, 2022
Schmalz, Felix
Huang, Can
Krep, Lukas
Kopp, Wassja Alexander
Wildenberg, Alina
et al.
[Fachzeitschriftenartikel]
Efficient Reaction Space Exploration with ChemTraYzer-TAD
Journal of chemical information and modeling, 62 (4), 890-902, 2022
[DOI: 10.1021/acs.jcim.1c01197]
Krep, Lukas
Roy, Indu Sekhar
Kopp, Wassja Alexander
Schmalz, Felix
Huang, Can
et al.
[Konferenzbeitrag]
Exploration von Reaktionspfaden mit dem ChemTraYzer
Thermodynamik-Kolloquium 2021 online 2021-09-27 - 2021-09-29, 2021
Huang, Can
Schmalz, Felix
Kopp, Wassja Alexander
Krep, Lukas
Leonhard, Kai
[Beitrag zu einem Tagungsband]
Exploring the Reaction Network of 1, 3-Dioxolane-Hydroperoxide Radical Low-Temperature Oxidation with a Novel Molecular Dynamics Acceleration Technique
10th European Combustion Meeting : April 14-15, 2021, virtual edition : proceedings volume / local organizing committee: Fabrizio Scala [und 20 weitere], 148-152, 2021
Krep, Lukas
Huang, Can
Kopp, Wassja Alexander
Leonhard, Kai (Corresponding author)
[Beitrag zu einem Tagungsband]
Analysis of recrossing in molecular dynamics simulations from energy fluctuations
10th European Combustion Meeting : April 14-15, 2021, virtual edition : proceedings volume / local organizing committee: Fabrizio Scala [und 20 weitere], 92-96, 2021
Kopp, Wassja Alexander
Schmalz, Felix
Krep, Lukas
Dietze, Patrick
Leonhard, Kai (Corresponding author)
[Fachzeitschriftenartikel]
Determining structure and action mechanism of LBF14 by molecular simulation
Journal of biomolecular structure & dynamics : JBSD, 1-12, 2021
[DOI: 10.1080/07391102.2021.1967783]
Solbach, Florian
Bernardi, Austen
Bansal, Shivani
Budamagunta, Madhu S.
Krep, Lukas
et al.
[Poster]
Analysis of recrossing in molecular dynamics simulations from energy fluctuations
10th European Combustion Meeting online 2021-04-14 - 2021-04-15, 2021
Kopp, Wassja Alexander
Schmalz, Felix (Corresponding author)
Krep, Lukas
Dietze, Patrik
Leonhard, Kai
[Poster]
Exploring the Reaction Network of 1, 3-Dioxolane-Hydroperoxide Radical Low-Temperature Oxidation with a Novel Molecular Dynamics Acceleration Technique
10th European Combustion Meeting online 2021-04-14 - 2021-04-15, 2021
Krep, Lukas (Corresponding author)
Huang, Can
Kopp, Wassja Alexander
Leonhard, Kai
[Poster]
Automatic PES mapping from Reaxff simulations with ChemTraYzer
38th International Symposium on Combustion Adelaine 2021-01-24 - 2021-01-29, 2021
Huang, Can
Schmalz, Felix
Kopp, Wassja Alexander
Krep, Lukas
Kröger, Leif
et al.
[Fachzeitschriftenartikel]
Exploring the Chemistry of Low-Temperature Ignition by Pressure-Accelerated Dynamics
ChemSystemsChem : emergence & complexity, 2 (4), e1900043, 2020
[DOI: 10.1002/syst.201900043]
Krep, Lukas
Kopp, Wassja Alexander
Kröger, Leif Christian
Döntgen, Malte
Leonhard, Kai (Corresponding author)
[Poster]
Exploring Biofuel Low-Temperature Chemistry with a Hybrid Reactive MD/QM Scheme
9th European Combustion Meeting Lisbon 2019-04-14 - 2019-04-17, 2019
Krep, Lukas
Kopp, Wassja Alexander
Kröger, Leif Christian
Schmalz, Felix
Leonhard, Kai (Corresponding author)
[Konferenzbeitrag]
Ab-initio reaction models from hybrid reactive molecular dynamics and QM chemistry simulations
17th International Conference on Numerical Combustion Aachen 2019-05-06 - 2019-05-08, 2019
Krep, Lukas
Döntgen, Malte
Schmalz, Felix
Kopp, Wassja Alexander
Kröger, Leif Christian
et al.
[Poster]
Prediction of Equilibrium Constants from Reactive Molecular Dynamics Simulations
Indo-German Symposium on Sustainable Energy Aachen 2018-11-14 - 2018-11-14, 2018
Kröger, Leif Christian
Döntgen, Malte
Kopp, Wassja Alexander
Krep, Lukas
Schmalz, Felix
et al.
[Poster]
Pressure-accelerated Dynamics - Reaktive molekulardynamische Untersuchung der Niedertemperaturverbrennung von Pentan bei hohen Drücken
Thermodynamik-Kolloquium Kassel 2018-09-26 - 2018-09-28, 2018
Krep, Lukas
Kopp, Wassja Alexander
Kröger, Leif Christian
Döntgen, Malte
Leonhard, Kai