1. A. Šimůnek, J. Vackář
    Hardness of Covalent and Ionic Crystals: First-Principle Calculations
    Physical Review Letters 96 (2006) 085501/1-085501/4.
  2. 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.
  3. A. Šimůnek, J. Vackář
    Ab-initio calculation of graphite surface-bulk core-level splitting
    Phys. Rev. B 69 (2004) 073403
  4. 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).
  5. J. Vackář, A. Šimůnek
    Adaptability and accuracy of all-electron pseudopotentials
    Phys. Rev. B 67 (2003) 125113