Vážené kolegyne a kolegovia,
radi by sme Vás pozvali na ďalší z cyklu ústavných seminárov. Seminár sa uskutoční vo veľkej zasadačke (miestnosť 101) 14. 5. 2026 o 10:00 a tentokrát bude prezentovať:
doc. Mgr. Mariana Derzsi, PhD.
Predictive Modelling of Unusual Oxides and Halides
Abstract:
Simple inorganic compounds can exhibit remarkably rich structural diversity, giving rise to unexpected electronic, magnetic, and chemical properties. In this seminar, I will show how predictive computational modelling based on density-functional theory (DFT) and evolutionary algorithms can be used to explore unusual oxides and halides at the limits of composition, oxidation state, and chemical bonding. The lecture will begin with examples of structural diversity in elemental sulphur and then move to recent results on oxygen-rich nickel oxides, palladium oxides, and silver-rich chlorides. The presented studies reveal why hypothetical Ni⁵⁺ oxides are intrinsically unstable, how unusual Pd–Pd bonding can stabilize Pd₂O phases, and how rare Ag₆ clusters emerge in subvalent silver chlorides. Together, these examples demonstrate how first-principles modelling can uncover unexpected inorganic chemistry and guide the search for new functional materials.
Tešíme sa na Vás.