Complex oxides are widely used materials in different applications. Many of them demonstrates catalytic properties, other used as a construction materials.
Calcium silicates (C-S-H) are the building blocks for cement and concrete. The project includes the study of crystal and electronic structure of C-S-H and additives: C-A-S-H, and C-F-S-H.
The research involves a multiscale approach, which requires calculations performed within different software: LAMMPS (molecular dynamics), MOPAC (semiempirical), QuantumEspresso (periodic DFT), and Molcas (ab initio electronic structure).