Academic staff

Petr Nachtigall

prof., RNDr., Ph.D.

Professor

Lukaš Grajciar

RNDr., Ph.D.

Assistant professor

Junjie He

Ph.D.

Assistant professor

Christopher James Heard

Ph.D.

Assistant professor

Andreas Erlebach

Ph.D.

Researcher

Tereza Benešová

Mgr.

Doctoral student

Deborah Brako-Amoafo

M.Sc.

Doctoral student

Mingxiu Liu

M.Sc.

Doctoral student

Chen Lei

M.Sc.

Doctoral student

Min Li

M.Sc.

Doctoral student

Research topics

Light-induced ultrafast spin dynamics in 2D materials

23 Jun 2023

Controlling the spin degree of freedom with ultrashort laser is crucial for the spintronics and potential technology applications. Recent experimental breakthroughs on controlling magnetism and interfacial spin transfer with linearly ...

Magnetic/Spintronic Materials

24 Jul 2019

The discovery of two-dimensional (2D) magnetic materials provides an ideal testbed for manipulating the magnetic properties at the atomically thin and 2D limit. We mainly employed DFT methods, combined with ...

Catalytic Layered Materials

24 Jul 2019

  • Layered double hydroxides (LDHs)
  • Layered silicates and clays
  • Intercalated metal nanoparticles
  • Covalent Organic Frameworks (COFs)

 

Metal Organic Frameworks

24 Jul 2019

  • Structure prediction and support of Xray crystallography
  • Electronic and magnetic properties of MOFs

Encapsulated Nanoparticles

24 Jul 2019

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

Method Development

24 Jul 2019

  • Density functional global optimisation
  • DFT software development and implementation (TURBOMOLE)
  • Microkinetic modelling
  • Neural network/Machine Learning techniques for porous nanomaterials

Selected Publications

of (Nano)Materials modeling Group

M. Sipka, A. Erlebach, and L. Grajciar,
Constructing Collective Variables Using Invariant Learned Representations
Journal of Chemical Theory and Computation (PMID: 36696574), 19(3), 2023

DOI, BibTeX

Z. Zhou, J. He, T. Frauenheim, O. V. Prezhdo, and J. Wang,
Control of Hot Carrier Cooling in Lead Halide Perovskites by Point Defects
Journal of the American Chemical Society (PMID: 36125494), 144(39), 2022

DOI, BibTeX