NMR Simulation of Zeolites: An Approach combining ab initio Simulations and Machine Learning

by M.Sc., Chen Lei

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

Icon invitation.pdf (179.5 KB)

Hlavova 8 (lecture room CH3)

Nov. 24, 2021 ( 14:00 )

Add to Calendar 11/24/2021 14:00 Europe/Prague NMR Simulation of Zeolites: An Approach combining ab initio Simulations and Machine Learning

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

 Hlavova 8 (lecture room CH3)

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