"Modeling of Complex Systems" Seminar

One of the fundamental challenges in heterogeneous catalysis is the control of chemical processes on solid surfaces. Full control can only be achieved through a detailed understanding of the mechanism of the catalytic reaction under study. Quantum chemical calculations are helpful in this regard, as they provide insight into the individual factors affecting the efficiency and selectivity of the catalyst. Calculated parameters such as energy barriers of individual transformations, structural parameters, or band gap widths can thenbe correlated with experimental results and used for the catalyst optimization [1]. The accuracy of quantum chemical calculations depends on two key aspects: the model chosen to represent the chemical problem and the computational method used. These choices are not independent, as the model's size determines the available computational methods. Thus, surface chemistry presents a challenge—on one hand, an appropriate surface model must account for its morphology and long-range interactions; on the other,the computational method must describe strong chemical bonds (e.g., covalent) and weak interactions (e.g., dispersion) with sufficient accuracy (ideally chemical accuracy,

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The seminar will be held in hybrid mode: in room 1.40 (Faculty of Physics, UW) Join Zoom Meetinghttps://uw-edu-pl.zoom.us/j/94053335972?pwd=3ag9J6kMlYvbN6yJ7wmfo0G3bsaYWW.1 Meeting ID: 940 5333 5972Passcode: 220764 During the seminar the coffee and cakes are provided.