We cover various topics in materials science using computational science techniques such as density functional theory (DFT) calculations, molecular dynamics (MD) and kinetic Monte Carlo (KMC).
Surfaces and Interfaces: Structures, Thermal Stability, Catalysis
thermal stability of oxide surfaces
catalytic reactions on solids
Schottkey barrier
Dopants and Defects in Oxides
defect induced magnetism
photoluminescence
photocatalyst
Nano and Nanostructured Materials
carbon nanotubes
graphene
semiconductor nanowires and ultrathin body
Thematic Web Platform for Computer Simulations
qcat.vfab.org
qbaandi.vfab.org
surface.vfab.org