Felix Schmalz
RWTH Aachen University
8 Papers
9 Citations
Felix Schmalz is an academic researcher from RWTH Aachen University. The author has contributed to research in topics: Chemistry & Medicine. The author has an hindex of 2, co-authored 2 publications.
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Papers
Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations.
TL;DR: The presented extension of the ChemTraYzer approach can be used as a basis for methodological advancement of chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.
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Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects
Felix Schmalz,Wassja A. Kopp,Leif C. Kröger,Kai Leonhard +3 more
- 31 Jan 2020
TL;DR: This work combines the best of both worlds by presenting an approximation that pairs anharmonic information intrinsic to classical MD with high-accuracy energies and frequencies from quantum-mechanical electronic structure calculations.
10
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes.
Lukas Krep,Felix Schmalz,Florian Solbach,Leonid Komissarov,Thomas Nevolianis,Wassja A. Kopp,Toon Verstraelen,Kai Leonhard +7 more
TL;DR: In this paper , a self-learning method for recovering failed transition-state searches was introduced to improve the overall ChemTraYzer transition state search success rate by 10 percentage points to a total of $48\% .
3
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development.
TL;DR: In this article , a novel parametrization for the ReaxFF formalism is presented as a means to investigate reaction processes of chlorinated organic compounds using relaxed potential energy surface scans as training targets.
1
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes.
Lukas Krep,Felix Schmalz,Florian Solbach,Leonid Komissarov,Thomas Nevolianis,Wassja A. Kopp,Toon Verstraelen,Kai Leonhard +7 more
TL;DR: The front cover artwork is provided by Prof. K. Leonhard's group at RWTH Aachen University as mentioned in this paper and the image shows ChemTraYzer, a virtual robot, while analyzing the reaction network related to the formation and oxidation of Chloro-Dibenzofuranes.