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

Mingxiu Liu

M.Sc.

Doctoral student

Chen Lei

M.Sc.

Doctoral student

Min Li

M.Sc.

Doctoral student

Research topics

Magnetic/Spintronic Materials

24 Jul 2019

 

  • Computational design of functionalized MXenes
  • Calculation of magnetic, optoelectronic and spintronic properties of MXenes
  • Spin transport via DFTB-non equilibrium Greens function method

 

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