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

Published in: Chemphyschem : a European journal of chemical physics and physical chemistry (2023)

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.

Keyphrases

molecular dynamics
deep learning
nitric oxide
single molecule
smoking cessation
solid phase extraction