o:3361 Predviđanje struktura, energetski pejzaži i ispitivanje svojstava čistih i dopiranih jedinjenja na bazi TiO2 i hibridnih organsko-neorganskih materijala Structure prediction, energy landscapes and investigation of properties of pristine and doped TiO2 based compounds and hybrid organic-inorganic materials : doctoral dissertation sr Inorganic and hybrid organic–inorganic materials with potential applications in medicine and energy were designed and investigated, integrating theoretical and experimental approaches. Particular attention was devoted to titanium(IV) oxide in different crystalline polymorphs and in both 2D and 3D forms, including anionic and cationic doping, and the effect of oxygen substitution by sulfur in TiO2/TiS2 solid solutions on structural and electronic properties. Surface interactions of anatase (001 and 101), both undoped and doped with Au, Ag, and Cu cations, with glutamine in vacuum were also examined. Selected materials were synthesized, experimentally characterized, and applied in chosen photocatalytic reactions, thereby confirming theoretical results and establishing a relationship between structure and properties. The second part of the work focused on the design of lead-free hybrid organic–inorganic perovskites with the general formula ABX3, incorporating the guanidinium cation and non-toxic metal cations (Sn²⁺, Ge²⁺, Ba²⁺, Zn²⁺, Sr²⁺, Ca²⁺, Mg²⁺, Be²⁺) combined with halides (I⁻, Br⁻, Cl⁻, F⁻). The goal was to enhance chemical stability and reduce the band gap in order to improve solar cell efficiency. The obtained results confirm the reliability of the applied computational methods and provide a solid foundation for the further development of functional materials in energy applications, biomedicine, and environmental chemistry. Biografija: 344-345.Bibliografija: str. 346-357. Datum odbrane: 19.06.2026. Applied and Industrial Chemistry 91552100 200782857 91552101 8857 2026-10-15T15:40:47.053Z 45 no 46 Dušica, 1989- Jovanović 141108745 2026 63 mentor Aleksandra, 1975- Zarubica 11093863 2026 63 član komisije Маrjan S., 1982- Ranđelović 20939111 2026 63 član komisije Jelena, 1979- Zagorac 125699081 2026 63 član komisije Radomir, 1984- Ljupković 31096423 2026 63 član komisije Tamara, 1988- Škundrić 125359113 2026 358 str. 16691801 http://phaidrani.ni.ac.rs/o:3361 no yes 12 2026-10-15T15:40:47.320Z 70 energetski pejzaži, predviđanje struktura, DFT, TiO2, adsorpcija glutamina, čvrsti rastvori (TiO2/TiS2), hibridni organsko–neorganski perovskiti energy landscapes, structure prediction, DFT, TiO2, glutamine adsorption, solid solutions (TiO2/TiS2), hybrid organic–inorganic perovskites 544.022+546.824]:620.3(043.3) P 410; Т 150. 1738 18A07 18A0703 2026