Schmalz, Felix Copyright: © Lehrstuhl fuer Technische Thermodynamik der RWTH Aachen

Person

Felix Schmalz

Chair and Institute of Technical Thermodynamics

Molecular Systems Engineering

Address

Building: 1300

Room: 217

Schinkelstraße 8

52062 Aachen

Contact

WorkPhone
Phone: +49 241 80 95387
 

Publications

Source Author(s)
[Contribution to a book, Journal Article]
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I : Force Field Development
ChemPhysChem, 25 (8), e202200786, 2022
[DOI: 10.1002/cphc.202200786]
Komissarov, Leonid
Krep, Lukas
Schmalz, Felix
Kopp, Wassja A.
Leonhard, Kai (Corresponding author)
et al.
[Contribution to a book, Journal Article]
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes
ChemPhysChem, 24 (7), e202200783, 2022
[DOI: 10.1002/cphc.202200783]
Krep, Lukas
Schmalz, Felix
Solbach, Florian
Komissarov, Leonid
Nevolianis, Thomas
et al.
[Poster]
Exploring new reaction pathways with molecular simulations for the low-temperature chemistry of 1,3-dioxolane combustion
10. 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.
[Journal Article]
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.
[Poster]
Automatic PES mapping from Reaxff simulations with ChemTraYzer
International Workshop on Molecular Modeling and Simulation 2021-03-01 - 2021-03-01, 2021
Huang, Can
Schmalz, Felix
Kopp, Wassja Alexander
Krep, Lukas
Kröger, Leif Christian
et al.
[Conference Presentation]
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
[Contribution to a conference proceedings]
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)
[Poster]
Analysis of recrossing in molecular dynamics simulations from energy fluctuations
10. 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]
Automatic PES mapping from Reaxff simulations with ChemTraYzer
38. 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.
[Journal Article]
Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects
ACS omega, 5 (5), 2242-2253, 2020
[DOI: 10.1021/acsomega.9b03383]
Schmalz, Felix (Corresponding author)
Kopp, Wassja Alexander
Kröger, Leif Christian
Leonhard, Kai
[Poster]
Exploring Biofuel Low-Temperature Chemistry with a Hybrid Reactive MD/QM Scheme
9. 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)
[Conference Presentation]
Ab-initio reaction models from hybrid reactive molecular dynamics and QM chemistry simulations
17. 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.
[Journal Article]
Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations
Journal of chemical information and modeling, 58 (7), 1343-1355, 2018
[DOI: 10.1021/acs.jcim.8b00078]
Döntgen, Malte
Schmalz, Felix
Kopp, Wassja Alexander
Kröger, Leif Christian
Leonhard, Kai (Corresponding author)
[Conference Presentation]
Ab initio reaction models from hybrid reactive molecular dynamics and quantum chemistry simulations
Jahrestreffen der ProcessNet-Fachgruppe Molekulare Modellierung Frankfurt 2017-03-08 - 2017-03-10, 2017
Döntgen, Malte
Schmalz, Felix
Przybylski-Freund, Marie-Dominique
Kopp, Wassja Alexander
Kröger, Leif Christian
et al.