Understanding the molecular mechanism of γ-elimination of nitrous acid in the framework of the molecular electron density theory. - Agnieszka Kacka-Zych; Radomir Jasinski (J. Comput. Chem., 2021)

Mechanistic aspects of the synthesis of seven-membered internal nitronates via stepwise [4 + 3] cycloaddition involving conjugated nitroalkenes: Molecular Electron Density Theory computational study. - Agnieszka Kacka-Zych; Radomir Jasinski (J. Comput. Chem., 2022)

Docking Survey, ADME, Toxicological Insights, and Mechanistic Exploration of the Diels-Alder Reaction Between Hexachlorocyclopentadiene and Dichloroethylene. - Agnieszka Kacka-Zych; Abdellah Zeroual; Asad Syed; Ali H. Bahkali (J. Comput. Chem., 2025)