DFT Study on mechanochemical bond breaking in COGEF and Molecular Dynamics simulations. - Bartlomiej M. Szyja; Evgeny Pidko; Ramon Groote; Emiel Hensen; Rint Sijbesma (ICCS, 2011)

Structure-Property Relationship in Selected Naphtho- and Anthra-Quinone Derivatives on the Basis of Density Functional Theory and Car-Parrinello Molecular Dynamics. - Beata Kizior; Jaroslaw J. Panek; Bartlomiej M. Szyja; Aneta Jezierska (Symmetry, 2021)