1. A. Platonenko, S. Piskunov, D. Bocharov, Yu.F. Zhukovskii, R.A. Evarestov, and S. Bellucci, First-principles calculations on Fe-Pt nanoclusters of various morphologies. - Sci. Rep., 2017, 7, 10579 (p. 1-8). pdf

  2. P. Fu, J. Wang, R. Jia, S. Bibi, R.I. Eglitis, and H.-X. Zhang, Theoretical study on hydrogen storage capacity of expanded h-BN systems. - Comput. Mater. Sci., 2017, 139, p. 335-340. pdf

  3. M. Sokolov, R.I. Eglitis, S. Piskunov, and Yu.F. Zhukovskii, Ab initio hybrid DFT calculations of BaTiO3 bulk and BaO-terminated (001) surface F-centers. - Intern. J. Modern Phys. B, 2017, 31, 1750251 (p. 1-15). pdf

  4. S. Bellucci, Yu.N. Shunin, V.I. Gopeyenko, T. Lobanova-Shunina, N. Burlutskaya, and Yu.F. Zhukovskii, Real time polymer nanocomposites-based physical nanosensors: theory and modeling. - Nanotechnology, 2017, 28, 355502 (p. 1-9). pdf

  5. A.V. Bandura, R.A. Evarestov, S.I. Lukyanov, S. Piskunov, and Yu.F. Zhukovskii, Simulation of Young's moduli for hexagonal ZnO [0001]-oriented nanowires: first principles and molecular mechanical calculations. - Mater. Res. Express, 2017, 4, 085014 (p. 1-10). pdf

  6. D.-C. Yang, R. Jia, Y. Wang, C.-P. Kong, J. Wang, Y. Ma, R.I. Eglitis, and H.-X. Zhang, Novel carbon nanotubes rolled from 6,6,12-graphyne: Double Dirac points in 1D material. - J. Phys. Chem. C, 2017, 121, p. 14835-14844. pdf

  7. R.A. Evarestov, S. Piskunov, and Yu.F. Zhukovskii, Site symmetry approach in the supercell model of carbon-doped ZnO bulk. - Chem. Phys. Lett., 2017, 682, p. 91-95. pdf

  8. M. Arrigoni, E.A. Kotomin, and J. Maier, First-principles study of perovskite ultrathin films: Stability and confinement effects. - Isr. J. Chem., 2017, 57, p. 509-521. pdf

  9. Yu.F. Zhukovskii, S. Piskunov, O. Lisovski, D. Bocharov, and R.A. Evarestov, Doped 1D nanostructures of transition-metal oxides: first-principles evaluation of photocatalytic suitability (Review). - Isr. J. Chem., 2017, 57, p. 461-476. pdf

  10. E.A. Kotomin, R. Merkle, Yu.A. Mastrikov, M.M. Kuklja, and J. Maier, The effect of (La,Sr)MnO3 cathode surface termination on its electronic structure. - ECS Trans., 2017, 77, p. 67-73. pdf

  11. G. Bonny, A. Bakaev, D. Terentyev, and Yu.A. Mastrikov, Interatomic potential to study plastic deformation in tungsten-rhenium alloys. - J. Appl. Phys., 2017, 121, 165107 (p. 1-13). pdf

  12. R.A. Evarestov, D. Gryaznov, M. Arrigoni, E.A. Kotomin, A. Chesnokov and J. Maier, Use of site symmetry in supercell models of defective crystals: polarons in CeO2. - Phys. Chem. Chem. Phys., 2017, 19, p. 8340-8348. pdf

  13. A. Gopejenko, S. Piskunov, and Yu.F. Zhukovskii, Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions. - Comput. Theor. Chem., 2017, 1104, p. 56-60.  pdf

  14. A.I. Popov, E.A. Kotomin, and J. Maier, Analysis of self-trapped hole mobility in alkali halides and metal halides. - Solid State Ionics, 2017, 302, p. 3–6. pdf

  15. O. Lisovski, S. Piskunov, Yu.F. Zhukovskii, and D. Bocharov, Quantum chemical simulations of titanium dioxide nanotubes used for photocatalytic water splitting. - J. Surf. Investigation, 2017, 11, p. 78–86. pdf

  16. E. Heifets, E.A. Kotomin, A.A. Bagaturyants and J. Maier, Thermodynamic stability of stoichiometric LaFeO3 and BiFeO3: a hybrid DFT study. - Phys. Chem. Chem. Phys., 2017, 19, p. 3738-3755. pdf

  17. L. Miao, R. Jia, Y. Wang, C.-P. Kong, J. Wang, R.I. Eglitis, and H.-X. Zhang, Certain doping concentrations caused half-metallic graphene. - J. Saudi Chem. Soc., 2017, 21, p. 111-117. pdf

  18. D. Bocharov, M. Chollet, M. Krack, J. Bertsch, D. Grolimund, M. Martin, A. Kuzmin, J. Purans, and E.A. Kotomin, Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations. - Progr. Nucl. Ener., 2017, 94, p. 187-193. pdf

  19. V. Dimza, A.I. Popov, L. Lāce, M. Kundzins, K. Kundzins, M. Antonova, and M. Livins,  Effects of Mn doping on dielectric properties of ferroelectric relaxor PLZT ceramics. - Current Appl. Phys., 2017, 17, p. 169-173. pdf

  20. G. Bonny, A. Bakaev, D. Terentyev, and Yu.A. Mastrikov, Elastic properties of the sigma W-Re phase: A first principles investigation. -  Scripta Mater., 2017, 128, p. 45–48. pdf

Non-SCI Publications

  1. Yu.N. Shunin, D. Fink, A.E. Kiv, A. Mansharipova, R. Muhamediyev, Yu.F. Zhukovskii, T. Lobanova-Shunina, N. Burlutskaya, V.I. Gopeyenko, and S. Bellucci, Modelling of real-time physical and bio-nanosensors for medical applications and ecological monitoring. - Proc. Internat. Conf. "Physics, Chemistry and Application of Nanostructures (Nanomeeting-2017, Minsk, Belarus)" (Eds. V.E. Borisenko, S.V. Gaponenko, V.S. Gurin, and C.H. Kam; World Scientific, New Jersey, London, Singapore, Beijing, Shanghai, Hong Kong, Taipei, Chennai), 2017, p. 220-223. pdf