Department of Quantum Chemistry

Quantum chemistry of the nanostructures: electron, vibrational and thermodynamic properties of the nanolayers, nanotubes, nanowires and nanoribbons

{tab Members of the Group}

Head of the group — Evarestov Robert Alexandrovich, Doctor of Physics and Mathematics, Professor, head of Quantum Chemistry Department. Lab. 1153

Members

• Bandura Andrei Vilovich, PhD, associate professor, room 1156
• Porsev Vitaliy Veniaminovich, PhD, associate professor, room 1151
• Kuruch Dmitry Dmitryevich, associate professor, room 1154
• Lukyanov Sergey Ivanovich, PhD, research engineer, room 1156
• Domnin Anton Vladimirovich, assistant professor, room, 1160

Students and PhD students

• Novikov Sylvester Sergeyevich, 4-year undergraduate student
• Yan Weihang, 4-year undergraduate student
• Cherezova Polina Yuryevna, 4-year undergraduate student

Collaboration with Russian and International groups

• Max Planck Institut für Festkörperforschung,  Stuttgart, Germany. Prof. Joahim Maier, Head of Chemistry Department;
• Institute of Solid State physics, University of Latvia, Riga. Prof. Eugene Kotomin, Head of Theoretical Department, Prof. Yourii Zhukovskis and Sergei Piskunov, Theoretical Department

{tab Fields of Research}

• Symmetry analysis and non-empirical calculations of electronic structure and phonon spectra of crystals and nanostructures.
• Non-empirical quant-chemical calculations of stability, mechanical and thermodynamic properties, atomic and electronic structure of crystals, surfaces and nanolayers based on simple and complex metal oxides and chalcogenides.
• Development of force fields for modeling multi-walled nanotubes based on transition metal chalcogenides using machine learning elements.
• Development of algorithms for quantum chemical calculation of structural, energetic and electronic properties of nanoobjects with helical symmetry.
• Non-empirical and molecular mechanical calculations of the structure, stability, phonon and elastic properties of large diameter chiral and achiral nanotubes based on transition metal chalcogenides.

In recent years, new quantum-chemical and molecular-mechanical results have been obtained on the above-mentioned properties of carbon nanotubes and nanohelicenes, S, Te and CoO nanorods, as well as nanotubes based on CoO, GaS, GaSe, GaTe, Ga₂STe, InS, InSe, InTe, MoS₂, WS₂, WSe₂, HfS₂, HfSe₂. The structural, electronic and phonon properties of K(Rb)NbO₃ perovskites  and layered perovskite like crystals are studied  using the hybrid density functional method.