Past seminar
NMR Simulation of Zeolites: An Approach combining ab initio Simulations and Machine Learning
M.Sc. Chen Lei · Doctoral student
Chen Lei is finishing Ph.D. student under supervision of Prof. RNDr. Petr Nachtigall, Ph.D. Department of Physical and Macromolecular Chemistry, Faculty of Science
Solid state 27Al NMR (ssNMR) is an important technique to characterize the structure of catalytic sites in zeolites. To improve the interpretation of spectra, we developed a model based on DFT calculations to clarify the role of experimental conditions, lattice dynamic and local structure. We described the behaviour of a few zeolites accurately with the support of machine learning (ML), which can potentially simplify NMR calculation of zeolites.
Seminar will be available via Zoom: https://cuni-cz.zoom.us/j/94758328674