(Nano)Materials modeling

Chris Heard and Lukáš Grajciar group

People of the Group

Academic Staff

Research Topics

Zeolites

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

Oxide-supported metal clusters/nanoparticles

  • Ab initio global structure optimisation of clusters in zeolites
  • Modelling of sintering/migration kinetics of encapsulated particles
  • Dynamics of cluster diffusion and growth on oxide surfaces
  • Machine …

Method Development

  • Density functional global optimisation
  • DFT software development and implementation (TURBOMOLE)
  • Development of neural network potentials and active/delta learning methods
  • Machine learning based enhanced sampling schemes for …

Zeolite Hydrolysis

  • Ab Initio molecular dynamics/biased dynamics simulations
  • Zeolite hydrolysis mechanisms under realistic conditions
  • Dynamical simulation of NMR spectra

Open Positions

Bachelor Projects

  • Operando NMR characterization of zeolites via a double machine learning‬ ‭approach (Dr. Christopher Heard)
  • Understanding of supported catalytic metal nanoalloys via machine learning‬ ‭(Dr. Christopher Heard)
  • Optimising the performance of the enhanced sampling methods for zeolitic‬ ‭systems with the help of neural network potentials” (Dr. Lukas Grajciar)‬
  • Optimising the performance, data-efficiency and transferability of neural‬ ‭network potentials for zeolitic systems” (Dr. Lukas Grajciar)
  • Performance analysis of differential simulations at enhancing and discovery‬ ‭of complex reaction mechanisms” (Dr. Lukas Grajciar)‬
  • Computational discovery of 2D high-temperature spintronic materials.” (Dr.‬ ‭Junjie He)‬
  • Real time ab initio study of ultrafast carrier dynamics and energy transfer in‬ ‭photocatalytic materials” (Dr.‬ ‭Junjie He)‬
  • Time-dependent first principle study of laser induced spin, orbital and lattice‬ ‭dynamics in 2D magnetic materials” (Dr.‬ ‭Junjie He)‬

Selected Publications

Publications (5 of 69)

2026
J. Brauer, R. Kendra, C. Bornes, L. Grajciar and M. Fischer
Diffusion of Carbamazepine in Hydrophobic Zeolites: A Comparative Study Using Classical and Machine‐Learned Potentials
Chemistry – A European Journal 32(26), 2026 DOI BibTeX
I. Saha, D. Willimetz and L. Grajciar
<scp>CRISP</scp> : Enhancing <scp>ASE</scp> Workflows With Advanced Molecular Simulation Post‐Processing
Journal of Computational Chemistry 47(13), 2026 DOI BibTeX
J. D. Rimer, M. Moliner, L. Grajciar, A. Navrotsky, J. C. Palmer, D. Schwalbe-Koda and S. I. Zones
Current Understandings and Future Opportunities Related to the Structure Direction in Zeolite Synthesis
ACS Applied Materials &amp; Interfaces 18(24), 2026 DOI BibTeX
D. A. Brako-Amoafo, N. L. Kelly, C. J. Heard, S. E. Ashbrook and R. E. Morris
Non-innocent water in zeolite-based microporous liquids
Chemical Communications 62(70), 2026 DOI BibTeX
C. Kanteler, P. Ferri, F. J. Escobar‐Bedia, Á. Mayoral, A. Vidal‐Moya, R. Kendra, C. Lei, M. Palomino et al.
Hydrophobic MFI‐Type Zeolites via Alkali‐Cation‐Induced Defect Healing: Implications for Adsorbent and Catalyst Design
Advanced Materials 38(56), 2026 DOI BibTeX