Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study S Piskunov, E Heifets, RI Eglitis, G Borstel Computational Materials Science 29 (2), 165-178, 2004 | 629 | 2004 |

Hybrid DFT calculations of the atomic and electronic structure for ABO3 perovskite (0 0 1) surfaces S Piskunov, EA Kotomin, E Heifets, J Maier, RI Eglitis, G Borstel Surface Science 575 (1-2), 75-88, 2005 | 172 | 2005 |

Single impurities in insulators: *Ab initio* study of Fe-doped RA Evarestov, S Piskunov, EA Kotomin, G Borstel Physical Review B 67 (6), 064101, 2003 | 90 | 2003 |

Electronic structure and thermodynamic stability of double-layered surfaces: *Ab initio* simulationsE Heifets, S Piskunov, EA Kotomin, YF Zhukovskii, DE Ellis Physical Review B 75 (11), 115417, 2007 | 82 | 2007 |

Electronic structure and thermodynamic stability of and (001) surfaces: *Ab initio* calculationsS Piskunov, E Heifets, T Jacob, EA Kotomin, DE Ellis, E Spohr Physical Review B 78 (12), 121406, 2008 | 78 | 2008 |

C-, N-, S-, and Fe-Doped TiO_{2} and SrTiO_{3} Nanotubes for Visible-Light-Driven Photocatalytic Water Splitting: Prediction from First PrinciplesS Piskunov, O Lisovski, J Begens, D Bocharov, YF Zhukovskii, M Wessel, ... The Journal of Physical Chemistry C 119 (32), 18686-18696, 2015 | 62 | 2015 |

Ab initio study of the SrTiO3, BaTiO3 and PbTiO3 (0 0 1) surfaces RI Eglitis, S Piskunov, E Heifets, EA Kotomin, G Borstel Ceramics International 30 (7), 1989-1992, 2004 | 58 | 2004 |

*Ab initio* thermodynamics of solid solutionsD Fuks, S Dorfman, S Piskunov, EA Kotomin Physical Review B 71 (1), 014111, 2005 | 57 | 2005 |

Symmetry and Models of Single-Wall BN and TiO_{2} Nanotubes with Hexagonal MorphologyRA Evarestov, YF Zhukovskii, AV Bandura, S Piskunov The Journal of Physical Chemistry C 114 (49), 21061-21069, 2010 | 56 | 2010 |

Titania nanotubes modeled from 3-and 6-layered (1 0 1) anatase sheets: Line group symmetry and comparative ab initio LCAO calculations RA Evarestov, AV Bandura, MV Losev, S Piskunov, YF Zhukovskii Physica E: Low-dimensional Systems and Nanostructures 43 (1), 266-278, 2010 | 55 | 2010 |

Symmetry and models of single-walled TiO_{2} nanotubes with rectangular morphologyRA Evarestov, YF Zhukovskii, AV Bandura, S Piskunov Central European Journal of Physics 9 (2), 492-501, 2011 | 48 | 2011 |

A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO3, PbZrO3 and SrTiO3 perovskites YF Zhukovskii, EA Kotomin, S Piskunov, DE Ellis Solid State Communications 149 (33-34), 1359-1362, 2009 | 47 | 2009 |

*Ab initio* calculations of the BaTiO_{3} (100) and (110) surfacesRI Eglitis, G Borstel, E Heifets, S Piskunov, E Kotomin Journal of electroceramics 16 (4), 289-292, 2006 | 44 | 2006 |

First-principles calculations of the atomic and electronic structure of centers in the bulk and on the (001) surface of J Carrasco, F Illas, N Lopez, EA Kotomin, YF Zhukovskii, RA Evarestov, ... Physical Review B 73 (6), 064106, 2006 | 38 | 2006 |

Symmetry and Models of Double-Wall BN and TiO_{2} Nanotubes with Hexagonal MorphologyRA Evarestov, YF Zhukovskii, AV Bandura, S Piskunov, MV Losev The Journal of Physical Chemistry C 115 (29), 14067-14076, 2011 | 34 | 2011 |

Oxygen adsorption at (001) surfaces: Predictions from first principles S Piskunov, T Jacob, E Spohr Physical Review B 83 (7), 073402, 2011 | 33 | 2011 |

Atomic and electronic structure of perfect and defective PbZrO3 perovskite: Hybrid DFT calculations of cubic and orthorhombic phases S Piskunov, A Gopeyenko, EA Kotomin, YF Zhukovskii, DE Ellis Computational Materials Science 41 (2), 195-201, 2007 | 32 | 2007 |

Ab initio simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches YF Zhukovskii, S Piskunov, N Pugno, B Berzina, L Trinkler, S Bellucci Journal of Physics and Chemistry of Solids 70 (5), 796-803, 2009 | 31 | 2009 |

Study of the electronic and atomic structure of thermally treated SrTiO_{3}(110) surfacesA Gunhold, L Beuermann, K Gömann, G Borchardt, V Kempter, ... Surface and Interface Analysis: An International Journal devoted to the …, 2003 | 28 | 2003 |

Electronic and magnetic structure of calculated by means of hybrid density-functional theory S Piskunov, E Spohr, T Jacob, EA Kotomin, DE Ellis Physical Review B 76 (1), 012410, 2007 | 26 | 2007 |