Person
Felix Schmalz
Chair and Institute of Technical Thermodynamics
Molecular Systems Engineering
Address
Building: 1300
Room: 217
Schinkelstraße 8
52062 Aachen
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. |