1. L.L. Rusevich, G. Zvejnieks, A. Erba, R. Dovesi, and E.A. Kotomin.
    Electromechanical properties of Ba(1-x)SrxTiO3 perovskite solid solutions from first-principles calculations.
    J. Phys. Chem. A, 2017, 121, p. 9409–9414. pdf
    DOI: 10.1021/acs.jpca.7b08473
    SNIP(2016)=0.980, IF(2016)=2.847

  2. E.M. Khutoryan, T. Idehara, M.M. Melnikova, N.M. Ryskin, and O. Dumbrajs.
    Influence of reflections on frequency tunability and mode competition in the second-harmonic THz gyrotron.
    J. Infrared, Millimeter, Terahertz Waves, 2017, 38, p. 824-837. pdf
    DOI: 10.1007/s10762-017-0378-x
    SNIP(2016)=1.489, IF(2016)=2.540

  3. D. Bocharov, S. Piskunov, Yu.F. Zhukovskii, E. Spohr, and P.N. D'yachkov.
    First principles modeling of 3d-metal doped three-layer fluorite-structured TiO2 (4,4) nanotube to be used for photocatalytic hydrogen production.
    Vacuum, 2017, 146, p. 562-569. pdf
    DOI: 10.1016/j.vacuum.2017.05.002
    SNIP(2016)=1.053, IF(2016)=1.530

  4. O. Dumbrajs and H. Kalis.
    Multimode time-dependent gyrotron equations for different time scales.
    Phys. Plasmas, 2017, 24, 093111 (p. 1-6). pdf
    DOI: 10.1063/1.5000388
    SNIP(2016)=0.685, IF(2016)=2.115

  5. R.A. Evarestov, A. Platonenko, D. Gryaznov, Yu.F. Zhukovskii, and E.A. Kotomin.
    First-principles calculations of oxygen interstitials in corundum: a site symmetry approach.
    Phys. Chem. Chem. Phys., 2017, 19, p. 25245-25251. pdf
    DOI: 10.1039/c7cp04045h
    SNIP(2016)=1.117, IF(2016)=4.123

  6. 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
    DOI: 10.1038/s41598-017-11236-7
    SNIP(2016)=1.401, IF(2016)=4.259

  7. 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
    DOI: 10.1016/j.commatsci.2017.08.015
    SNIP(2016)=1.259, IF(2016)=2.292

  8. 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.
    Int. J. Mod. Phys. B, 2017, 31, 1750251 (p. 1-15). pdf
    DOI: 10.1142/S0217979217502514
    SNIP(2016)=0.364, IF(2016)=0.736

  9. 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
    DOI: 10.1088/1361-6528/aa7baa
    SNIP(2016)=0.814, IF(2016)=3.440

  10. 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
    DOI: 10.1088/2053-1591/aa7732
    SNIP(2016)=0.508, IF(2016)=1.068

  11. 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
    DOI: 10.1021/acs.jpcc.7b01687
    SNIP(2016)=1.181, IF(2016)=4.536

  12. 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
    DOI: 10.1016/j.cplett.2017.06.013
    SNIP(2016)=0.721, IF(2016)=1.815

  13. 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
    DOI: 10.1002/ijch.201600056
    SNIP(2016)=0.613, IF(2016)=2.455

  14. 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
    DOI: 10.1002/ijch.201600099
    SNIP(2016)=0.613, IF(2016)=2.455

  15. 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
    DOI: 10.1149/07710.0067ecst

  16. 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
    DOI: 10.1063/1.4982361
    SNIP(2016)=0.815, IF(2016)=2.068

  17. 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
    DOI: 10.1039/c6cp08582b
    SNIP(2016)=1.117, IF(2016)=4.123

  18. 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
    DOI: 10.1016/j.comptc.2017.02.006
    SNIP(2016)=0.593, IF(2016)=1.549

  19. 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
    DOI: 10.1016/j.ssi.2016.12.004
    SNIP(2016)=0.880, IF(2016)=2.354

  20. O. Lisovski, S. Piskunov, Yu.F. Zhukovskii, and D. Bocharov.
    Quantum chemical simulations of titanium dioxide nanotubes used for photocatalytic water splitting.
    J. Surf. Invest.: X-Ray, Synchrotron Neutron Tech., 2017, 11, p. 78–86. pdf
    DOI: 10.1134/S1027451016050335

  21. 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
    DOI: 10.1039/c6cp07986e
    SNIP(2016)=1.117, IF(2016)=4.123

  22. 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
    DOI: 10.1016/j.jscs.2016.03.007
    SNIP(2016)=1.479, IF(2016)=2.887

  23. 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. Energy, 2017, 94, p. 187-193. pdf
    DOI: 10.1016/j.pnucene.2016.07.017
    SNIP(2016)=1.315, IF(2016)=1.313

  24. 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
    DOI: 10.1016/j.cap.2016.11.010
    SNIP(2016)=0.937, IF(2016)=1.971

  25. G. Bonny, A. Bakaev, D. Terentyev, and Yu.A. Mastrikov.
    Elastic properties of the sigma W-Re phase: A first principles investigation.
    Scr. Mater., 2017, 128, p. 45–48. pdf
    DOI: 10.1016/j.scriptamat.2016.09.039
    SNIP(2016)=1.696, IF(2016)=3.747

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

Science Popularization

  1. O. Dumbrajs.
    Energiewende - Quo vadis. - Enerģija un pasaule, 2017, 4, p. 72-73. pdf