Our laboratory for digital materials science develops and applies quantum-chemical methods for modeling various systems at the molecular level. Our research aims at solving a wide range of problems related to the study of chemical reaction mechanisms, properties of crystals, nanomaterials and biomolecules.

 

The scientific team, which includes highly qualified scientists, researchers and students, is working with advanced quantum-chemical modeling techniques and a variety of software, such as VASP, Siesta, LAMMPS, Gaussian, etc. 
 
The laboratory research activities include conducting experiments and analyzing results using computational chemistry and quantum mechanics methods. We are involved in modeling chemical reactions, quantifying stability, predicting material properties, analyzing electronic structures, determining parameters of crystal and molecular structures, investigating drug-carrier binding, etc.