1. A. Šimůnek
    Vickers hardness of Ru‑, Ta‑, W‑, Re‑, Os‑, and Ir carbides and nitrides calculated by the bond strength method
    MRS Communications 12 (2022) 759-761.
  2. A. Šimůnek, M. Dušek
    Hardness of Re-, Ru-, Os-based borides and metal substituted aluminum diborides of MgB2 type M0.5Al0.5B2
    International Journal of Refractory Metals & Hard Materials 82 (2019) 110-112.
  3. A. Šimůnek, M. Dušek
    Generalized bond-strength model of Vickers hardness: Application to Cr4B, CrB, CrB2, CrB4, Mo2B, MoB2, OsB2, ReB2, WB2, WB3 and Ti1.87B...
    Mechanics of Materials 112 (2017) 71-75.
  4. A. Šimůnek
    Anisotropy of bond projections in simple crystal structures
    Physical Review B 84 (2011) 132106(1)-132106(4).
  5. A. Šimůnek
    Anisotropy of hardness from first principles: The cases of ReB2 and OsB2
    Physical Review B 80 (2009) 060103(1)-060103(4).
  6. J. Vackář, O. Šipr, A. Šimůnek
    Relationship between atomically related core levels and ground-state properties of solids: First-principles calculations
    Physical Review B 77 (2008) 045112-1-045112-6.
  7. J. Drahokoupil, O. Šipr, A. Šimůnek
    Element-specific gap in the p states for ternary semiconductors CuGaSe2 and ZnGeAs2 via alignment of x-ray emission and x-ray absorption spectra
    Journal of Physics: Condensed Matter 20 (2008) 155206(1)-155206(6).
  8. O. Šipr, S. Bornemann, J. Minár, S. Polesya, V. Popescu, A. Šimůnek, H. Ebert
    Magnetic moments, exchange coupling, and crossover temperatures of Co clusters on Pt(111) and Au(111)
    Journal of Physics: Condensed Matter 19 (2007) 096203(1)-096203(21).
  9. A. Šimůnek, J. Vackář
    A Reply to the Comment by Z. Y. Liu et al.
    Physical Review Letters 98 (2007) 109602-109602.
  10. A. Šimůnek
    How to estimate hardness of crystals on a pocket calculator
    Physical Review B 75 (2007) 172108-1-172108-4.
  11. A. Šimůnek, J. Vackář
    Hardness of Covalent and Ionic Crystals: First-Principle Calculations
    Physical Review Letters 96 (2006) 085501/1-085501/4.
  12. O. Šipr, A. Šimůnek, J. Vackář, G. Daba, F. Rocca
    Connection between spectral features of B K edge XANES of minerals and the local structure
    Physics and Chemistry of Glasses 47 (2006) 412-418.
  13. A. Šimůnek, J. Vackář, K. Kunc
    Core energy levels of Sc and N and their variation with coordination number in ScN
    Physical Review B 72 (2005) 045110(1)-045110(4).
  14. O. Šipr, J.Drahokoupil, P. Machek, A. Šimůnek
    Similarities and differences between XANES spectra at analogous edges of ternary semiconductors CuGaSe2, ZnGeAs2 and CuFeS2
    Physica Scripta T115 (2005) 179-181.
  15. A. Šimůnek, J. Vackář
    Ab-initio calculation of graphite surface-bulk core-level splitting
    Phys. Rev. B 69 (2004) 073403
  16. O. Šipr, P. Machek, A. Šimůnek
    Cu, Fe, and S K- and L-eddge XANES spectra of CuFeS2: Localization and interpretation of pre-peak states
    Physical Review B 69 (2004) 155115(1)-155115(11).
  17. J. Vackář, A. Šimůnek
    Adaptability and accuracy of all-electron pseudopotentials
    Phys. Rev. B 67 (2003) 125113