Zeolites
  • Operando modelling of zeolite hydrolysis
  • Modelling of zeolite synthesis processes
  • NMR characterization of zeolites
  • Machine Learning-assisted materials discovery

Selected publications on the topic

C. Lei, A. Erlebach, F. Brivio, L. Grajciar, Z. Tosner, C. J. Heard, and P. Nachtigall,
The need for operando modelling of 27Al NMR in zeolites: the effect of temperature, topology and water
Chem. Sci., 14, 2023

DOI, BibTeX

M. Jin M. Ravi C. Lei C. J. Heard F. Brivio Z. Tosner L. Grajciar J. A. van Bokhoven et al.
Dynamical Equilibrium between Bronsted and Lewis Sites in Zeolites: Framework-Associated Octahedral Aluminum
Angewandte Chemie International Edition, 62(31), 2023
ab initio molecular dynamics octahedral aluminum solid-state nmr zeolite hydrolysis zeolites

DOI, BibTeX

C. J. Heard, L. Grajciar, F. Uhlík, M. Shamzhy, M. Opanasenko, J. Čejka, and P. Nachtigall,
Zeolite (In)Stability under Aqueous or Steaming Conditions
Wiley, 2020

DOI, BibTeX

C. J. Heard, L. Grajciar, C. M. Rice, S. M. Pugh, P. Nachtigall, S. E. Ashbrook, and R. E. Morris,
Fast room temperature lability of aluminosilicate zeolites
Nature Communications, 10(1), 2019

DOI, BibTeX