Current stage and future development of Belgrade collisional and radiative databases/datasets of importance for molecular dynamics.

Atomic and molecular (A&M) databases that contain information about species, their identities and radiative/collisional processes are essential and helpful tools that are utilized in many fields of physics, chemistry, and chem/phys-informatics. Errors or inconsistencies in the datasets are a serious issue since they can lead to inaccurate predictions and generate problems with the modeling. This demonstrates that data curation efforts around A&M databases are still indispensable and that in the curation process studious attention is required. Therefore, we herein present research activities around Belgrade "nodes" - datasets of collision/radiative cross-sections and rates needed for spectroscopy analysis in various A&M, optical and plasma physics fields. Methodologies of our research and both present and future aspects of the applications are explained. We explored the possibility to extend our nodes towards building a new database on Judd-Ofelt parameters by using machine learning in order to predict optical properties of luminescence materials. In addition, we hope that public availability of our datasets and their graphical representations will also motivate others to investigate the potential of these data.

Radiation Damage Mechanisms of Chemotherapeutically Active Nitroimidazole Derived Compounds.

Photoionization mass spectrometry, photoelectron-photoion coincidence spectroscopic technique, and computational methods have been combined to investigate the fragmentation of two nitroimidazole derived compounds: the metronidazole and misonidazole. These molecules are used in radiotherapy thanks to their capability to sensitize hypoxic tumor cells to radiation by "mimicking" the effects of the presence of oxygen as a damaging agent. Previous investigations of the fragmentation patterns of the nitroimidazole isomers (Bolognesi et al., 2016; Cartoni et al., 2018) have shown their capacity to produce reactive molecular species such as nitric oxide, carbon monoxide or hydrogen cyanide, and their potential impact on the biological system. The results of the present work suggest that different mechanisms are active for the more complex metronidazole and misonidazole molecules. The release of nitric oxide is hampered by the efficient formation of nitrous acid or nitrogen dioxide. Although both metronidazole and misonidazole contain imidazole ring in the backbone, the side branches of these molecules lead to very different bonding mechanisms and properties.

Core Shell Investigation of 2-nitroimidazole.

Tunability and selectivity of synchrotron radiation have been used to study the excitation and ionization of 2-nitroimidazole at the C, N, and O K-edges. The combination of a set of different measurements (X-ray photoelectron spectroscopy, near-edge photoabsorption spectroscopy, Resonant Auger electron spectroscopy, and mass spectrometry) and computational modeling have successfully disclosed local effects due to the chemical environment on both excitation/ionization and fragmentation of the molecule.