Research topics

Magnetic/Spintronic Materials

  • 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

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

 

Metal Organic Frameworks

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

Encapsulated Nanoparticles

  • 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

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

Zeolite Hydrolysis

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

Selected Publications

of (Nano)Materials modeling Group