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

doi:10.1002/cphc.202300135

A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes

Chemphyschem. 2023 Apr 3;24(7):e202300135. doi: 10.1002/cphc.202300135.

Authors

Lukas Krep¹, Felix Schmalz¹, Florian Solbach¹, Leonid Komissarov², Thomas Nevolianis¹, Wassja A Kopp¹, Toon Verstraelen², Kai Leonhard¹

Affiliations

¹ Institute of Technical Thermodynamics, RWTH Aachen University, North Rhine-Westphalia, 52062, Aachen, Germany.
² Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052, Ghent, Belgium.

PMID: 37009991
DOI: 10.1002/cphc.202300135

Abstract

The front cover artwork is provided by Prof. K. Leonhard's group at RWTH Aachen University. The image shows ChemTraYzer, a virtual robot, while analyzing the reaction network related to the formation and oxidation of Chloro-Dibenzofuranes. Read the full text of the Research Article at 10.1002/cphc.202200783.