Encapsulated Nanoparticles

  • Ab initio global structure optimisation of clusters in zeolites
  • Modelling of sintering/migration kinetics of encapsulated particles
  • Optical properties of encapsulated quantum dots

Selected publications on the topic

J. Engelhardt, P. Lyu, P. Nachtigall, F. Schüth, and Á. M. García,
The Influence of Water on the Performance of Molybdenum Carbide Catalysts in Hydrodeoxygenation Reactions: A Combined Theoretical and Experimental Study
ChemCatChem, 9(11), 2017

DOI, BibTeX

L. Grajciar,
PbS Clusters Embedded in Sodalite Zeolite Cavities of Different Compositions: Unraveling the Structural Evolution and Optical Properties Using ab Initio Calculations
The Journal of Physical Chemistry C, 120(47), 2016

DOI, BibTeX