Zeolites
- Operando modelling of zeolite hydrolysis
- Modelling of zeolite synthesis processes
- NMR characterization of zeolites
- Machine Learning-assisted materials discovery
(Nano)Materials modeling
Chris Heard and Lukáš Grajciar group
People of the Group
Academic Staff
Research Topics
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
List of 64 publications
(5 currently shown)
D. Willimetz,
J. Martínez-Ortigosa,
D. Brako-Amoafo,
L. Grajciar,
J. A. Vidal-Moya,
C. Bornes,
V. Sarou-Kanian,
F. Rey
et al.
Aluminium siting in zeolite RTH from a combined machine learning – NMR approach
Aluminium siting in zeolite RTH from a combined machine learning – NMR approach
Journal of Materials Chemistry A,
14(18),
2026
Y. Wu,
F. Zheng,
S. Guo,
T. Frauenheim,
Z. Zhou and
J. He
Laser‐Induced Ultrafast Magnetic Phase Transition in 2D Van Der Waals Antiferromagnetic Heterostructures
Laser‐Induced Ultrafast Magnetic Phase Transition in 2D Van Der Waals Antiferromagnetic Heterostructures
Advanced Science,
2026
H. Windeck,
D. Willimetz,
A. Erlebach,
C. J. Heard,
L. Grajciar,
F. Berger and
J. Sauer
Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites
Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites
The Journal of Physical Chemistry Letters,
17(4),
2026
S. Li,
R. Wang,
T. Frauenheim,
Z. Zhou and
J. He
Asymmetric Spin Canting and Demagnetization Dynamics Driven by Laser Fields in Two-Dimensional Altermagnets
Asymmetric Spin Canting and Demagnetization Dynamics Driven by Laser Fields in Two-Dimensional Altermagnets
Nano Letters,
26(6),
2026