Ultrafast dynamics in nanomaterials
- Real-time ab initio study of laser pulse induced ultrafast process
- Ultrafast magnetization dynamics at femtoseconds and attoseconds
- Angular momentum transfer of excited spin, orbital, phonon
- Excited …
(Nano)Materials modeling
group of professor Petr Nachtigall
People of the Group
Academic Staff
Research Topics
Magnetic/Spintronic Materials
- Multi-scale simulations of magnetic property in 2D materials
- Design and discovery of high temperature magnetic materials
- Controlling electronic and magnetic property with external stimuli
- Valley polarization …
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
List of 67 publications
(5 currently shown)
T. Benešová,
K. Pokorná,
A. Erlebach and
C. J. Heard
Mobility and sintering of silica-supported platinum clusters via reactive neural network potentials
Mobility and sintering of silica-supported platinum clusters via reactive neural network potentials
Journal of Catalysis,
453,
2026
R. M. Main,
R. Ettlinger,
T. K. Tajnšek,
D. A. Brako-Amoafo,
M. G. Stanzione,
M. J. Duncan,
P. Ettlinger,
G. B. Lawrence
et al.
In Situ Single-Crystal X-ray Diffraction Studies of an Anomalous Nitric Oxide Adsorption in a Partially Activated Metal–Organic Framework
In Situ Single-Crystal X-ray Diffraction Studies of an Anomalous Nitric Oxide Adsorption in a Partially Activated Metal–Organic Framework
Journal of the American Chemical Society,
147(34),
2025
C. Lei,
C. Bornes,
O. Bengtsson,
A. Erlebach,
B. Slater,
L. Grajciar and
C. J. Heard
A machine learning approach for dynamical modelling of Al distributions in zeolites via23Na/27Al solid-state NMR
A machine learning approach for dynamical modelling of Al distributions in zeolites via23Na/27Al solid-state NMR
Faraday Discussions,
255,
2025
Z. Zhou and
J. He
Ultrafast Spin Dynamics beyond s -Wave Magnets: A Universal Polarization Dependence
Ultrafast Spin Dynamics beyond s -Wave Magnets: A Universal Polarization Dependence
Nano Letters,
25(44),
2025