https://www.selleckchem.com/products/brd3308.html Radiolysis ionization under electron beam illumination induces dissociation and damage of organic and biological molecules; thus, it is impossible to image the related materials by transmission electron microscopy (TEM). To understand the atomistic mechanism of radiolysis damage, we developed a systematical procedure based on real-time time-dependent density functional theory (rt-TDDFT) for simulating the radiolysis damage processes of molecules; this procedure can describe the ionization cross sections of the electronic states and the fast dissociation processes caused by hot carrier cooling and the Auger decay on deep levels. For the radiolysis damage of C2H6O2, our simulation unexpectedly showed that there is strong competition among three different dissociation paths, including fast dissociation caused by nonadiabatic cooling of the hot carrier; fast dissociation caused by Auger decay, which induces double ionization and Coulomb explosion; and slow dissociation caused by increased kinetic energy. As the energy of the incident electron beam changes, the time scales of these dissociation paths and their relative contributions to the molecule damage change significantly. These simulation results explain the measured mass spectra of the C2H6O2 dissociation fragments and also provide clear competition mechanisms for blocking these dissociation paths in the TEM imaging of organic and biological materials. This journal is © The Royal Society of Chemistry 2019.In times of a warming climate due to excessive carbon dioxide production, catalytic conversion of carbon dioxide to formaldehyde is not only a process of great industrial interest, but it could also serve as a means for meeting our climate goals. Currently, formaldehyde is produced in an energetically unfavourable and atom-inefficient process. A much needed solution remains academically challenging. Here we present an algorithmic workflow to improve the ruthenium-c