A first-principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations. - Robert A. Evarestov; Andrei V. Bandura; M. V. Losev; E. A. Kotomin; Yu. F. Zhukovskii; Dmitry Bocharov (J. Comput. Chem., 2008)

First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase. - Andrei V. Bandura; Robert A. Evarestov (J. Comput. Chem., 2012)

First-principles calculations on the four phases of BaTiO3. - Robert A. Evarestov; Andrei V. Bandura (J. Comput. Chem., 2012)

BaTiO3-based nanolayers and nanotubes: First-principles calculations. - Robert A. Evarestov; Andrei V. Bandura; Dmitrii D. Kuruch (J. Comput. Chem., 2013)

TiS2 and ZrS2 single- and double-wall nanotubes: First-principles study. - Andrei V. Bandura; Robert A. Evarestov (J. Comput. Chem., 2014)

Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS2-based nanotubes. - Andrei V. Bandura; Vitaly V. Porsev; Robert A. Evarestov (J. Comput. Chem., 2016)

Temperature dependence of strain energy and thermodynamic properties of V2O5-based single-walled nanotubes: Zone-folding approach. - Vitaly V. Porsev; Andrei V. Bandura; Robert A. Evarestov (J. Comput. Chem., 2016)

First-principles modeling of hafnia-based nanotubes. - Robert A. Evarestov; Andrei V. Bandura; Vitaly V. Porsev; Alexey V. Kovalenko (J. Comput. Chem., 2017)

Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes. - Robert A. Evarestov; Andrei V. Bandura; Vitaly V. Porsev; Alexey V. Kovalenko (J. Comput. Chem., 2017)

Infrared and Raman active vibrational modes in MoS2-based nanotubes: Symmetry analysis and first-principles calculations. - Robert A. Evarestov; Andrei V. Bandura (J. Comput. Chem., 2018)

First-Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S2-Based Nanotubes. - Anton V. Domnin; Andrei V. Bandura; Robert A. Evarestov (J. Comput. Chem., 2020)