Ab initio study of the electronic and atomic structure of the wolframite-type ZnWO4 von Kalinko, A., Kuzmin, A., Evarestov, R.A.

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Four-faceted nanowires generated from densely-packed TiO2 rutile surfaces: Ab initio calculations von Evarestov, R.A., Zhukovskii, Yu.F.

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Adsorption of water on (001) surface of SrTiO3 and SrZrO3 cubic perovskites: Hybrid HF-DFT LCAO calculations von Evarestov, R.A., Bandura, A.V., Alexandrov, V.E.

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Quantum mechanics based classical molecular dynamics study of water adsorption on (001) SrMO3 surfaces (M=Ti, Zr) von Lukyanov, S.I., Bandura, A.V., Evarestov, R.A.

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First-principles comparative study of perfect and defective CsPbX3 (X = Br, I) crystals von Evarestov, R. A., Kotomin, E. A., Senocrate, A., Kremer, R. K., Maier, J.

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Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4 von Kuzmin, A., Kalinko, A., Evarestov, R.A.

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First-principles study on stability, structural and electronic properties of monolayers and nanotubes based on pure Mo(W)S(Se)2 and mixed (Janus) Mo(W)SSe dichalcogenides von Evarestov, R.A., Kovalenko, A.V., Bandura, A.V.

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From anatase (101) surface to TiO2 nanotubes: Rolling procedure and first principles LCAO calculations von Bandura, A.V., Evarestov, R.A.

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New Force Field for Simulating Multi-Walled Tubes Based on Mo[S.sub.2] von Bandura, A.V, Lukyanov, S.I, Evarestov, R.A

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Atomistic modeling of polar LaMnO3 surfaces von Heifets, E, Evarestov, R.A, Kotomin, E.A, Dorfman, S, Maier, J

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Hybrid HF–DFT modeling of monolayer water adsorption on (001) surface of cubic BaHfO3 and BaZrO3 crystals von Bandura, A.V., Evarestov, R.A., Kuruch, D.D.

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First principles evaluation on photocatalytic suitability of 2H structured and [0001] oriented WS2 nanosheets and nanotubes von Zhukovskii, Y F, Piskunov, S, Evarestov, R A

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LCAO calculation of water adsorption on (001) surface of Y-doped BaZrO 3 von Evarestov, R.A., Bandura, A.V.

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All-electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell size von Evarestov, R.A, Losev, M.V

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LCAO calculation of water adsorption on (001) surface of Y-doped BaZrO3 von Evarestov, R.A., Bandura, A.V.

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From anatase (1 0 1) surface to TiO 2 nanotubes: Rolling procedure and first principles LCAO calculations von Bandura, A.V., Evarestov, R.A.

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Temperature dependence of Young’s modulus of titanium dioxide (TIO2) nanotubes: Molecular mechanics modeling von Lukyanov, S. I., Bandura, A. V., Evarestov, R. A.

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Titania nanotubes modeled from 3- and 6-layered (1 0 1) anatase sheets: Line group symmetry and comparative ab initio LCAO calculations von Evarestov, R.A., Bandura, A.V., Losev, M.V., Piskunov, S., Zhukovskii, Yu.F.

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Hybrid HF–DFT modeling of monolayer water adsorption on (001) surface of cubic BaHfO 3 and BaZrO 3 crystals von Bandura, A.V., Evarestov, R.A., Kuruch, D.D.

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first-principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations von Evarestov, R.A, Bandura, A.V, Losev, M.V, Kotomin, E.A, Zhukovskii, Yu.F, Bocharov, D

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