Machine Learning Accelerates 27 Al NMR Chemical Shift Predictions in Zeolites

27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction. Researchers from the Department have successfully deployed machine learning-based methods to predict 27Al …

A new state-of-the-art Focus Ion Beam - Scanning Electron Microscope!

Big news! Our faculty has just started installing a state-of-the-art Focus Ion Beam - Scanning Electron Microscope! This top-tier tech will open up incredible possibilities, giving us unprecedented detail and …

Modeling of polyelectrolytes

Polyelectrolyte solutions and gels Coarse-grained simulations Mean-field and Poisson-Boltzmann modeling pH-dependent properties Collaborators: Christian Holm (Stuttgart) Peter Košovan

Boron cluster compounds

Solution behavior of anionic boron cluster compounds Physicochemical properties of boron cluster conjugates Synthesis of surfactants and polymers with attached boron clusters Pavel Matějíček, Mariusz Uchman

Selectivity driving parameters in redox reactions catalyzed by Lewis acid zeolites.

Project supervisor Ing. Jan Přech, Ph.D. Zeolites are robust and environmentally friendly heterogeneous catalysts. They contain framework metal ions, which act as Bronsted or Lewis acid sites. In particular, the …