First-Principles Calculations of the Electronic and Spatial Structures of the Ba1-x La2+x System within the Supercell Model

Hartree-Fock calculation BaF2:La systems

Parametrization of pair ion-ion potentials for molecular statics calculations of Y2SiO5 crystals using quantum-chemistry data

The choice of parameters in quantum - chemical simulation of the rare-earth ions electronic structure by a scattered waves cluster method

Structural Model of Y2SiO5 crystal: Quantum Chemistry and Molecular Statics Calculations