Nano-ionics in the context of lithium batteries von Balaya, P., Bhattacharyya, A.J., Jamnik, J., Zhukovskii, Yu.F., Kotomin, E.A., Maier, J.

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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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Ab initio modelling of titanium impurities in α-Fe lattice von Sokolov, M.N., Mastrikov, Yu.A., Gopejenko, A., Bocharov, D., Zhukovskii, Yu.F., Kotomin, E.A.

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Ab initio modelling of the Y, O, and Ti solute interaction in fcc-Fe matrix von Gopejenko, A., Mastrikov, Yu.A., Zhukovskii, Yu.F., Kotomin, E.A., Vladimirov, P.V., Möslang, A.

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Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li2O: Comparison of DFT calculations and experimental studies von Zhukovskii, Yu.F., Kotomin, E.A., Balaya, P., Maier, J.

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Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and sub-surface vacancies von Bocharov, D., Gryaznov, D., Zhukovskii, Yu.F., Kotomin, E.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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A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO3, PbZrO3 and SrTiO3 perovskites von ZHUKOVSKII, Yu. F, KOTOMIN, E. A, PISKUNOV, S, ELLIS, D. E

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Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride von Bocharov, D., Gryaznov, D., Zhukovskii, Yu.F., Kotomin, E.A.

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DFT calculations of point defects on UN(001) surface von Bocharov, D., Gryaznov, D., Zhukovskii, Yu.F., Kotomin, E.A.

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Comparative theoretical study of the Ag–MgO (100) and (110) interfaces von Zhukovskii, Yu.F., Kotomin, E.A., Jacobs, P.W.M., Stoneham, A.M., Harding, J.H.

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Chemisorption of a molecular oxygen on the UN(0 0 1) surface: Ab initio calculations von Zhukovskii, Yu.F., Bocharov, D., Kotomin, E.A.

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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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First principles calculations of oxygen adsorption on the UN(001) surface von Zhukovskii, Yu.F., Bocharov, D., Kotomin, E.A., Evarestov, R.A., Bandura, A.V.

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Atomic and electronic structure of perfect and defective PbZrO3 perovskite : Hybrid DFT calculations of cubic and orthorhombic phases von PISKUNOV, S, GOPEYENKO, A, KOTOMIN, E. A, ZHUKOVSKII, Yu. F, ELLIS, D. E

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A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO 3, PbZrO 3 and SrTiO 3 perovskites von Zhukovskii, Yu.F., Kotomin, E.A., Piskunov, S., Ellis, D.E.

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A comparative analysis of electron spectroscopy and first-principles studies on Cu(Pd) adsorption on MgO von Krischok, S., Stracke, P., Höfft, O., Kempter, V., Zhukovskii, Yu.F., Kotomin, E.A.

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First-principles modelling of radiation defects in advanced nuclear fuels von Kotomin, E.A., Gryaznov, D., Grimes, R.W., Parfitt, D., Zhukovskii, Yu.F., Mastrikov, Yu.A., Van Uffelen, P., Rondinella, V.V., Konings, R.J.M.

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Adsorption of single Ag and Cu atoms on regular and defective MgO(0 0 1) substrates: an ab initio study von Zhukovskii, Yu.F., Kotomin, E.A., Borstel, G.

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The adhesion properties of the Ag/α-Al2O3(0001) interface: an ab initio study von ZHUKOVSKII, Yu. F, KOTOMIN, E. A, HERSCHEND, B, HERMANSSON, K, JACOBS, P. W. M

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