selected publications

• article

  • Relation between structural patterns and magnetism in small iron oxide clusters: Reentrance of the magnetic moment at high oxidation ratios.  Physical Chemistry Chemical Physics.  23:246-272. 2021-01-01
    
  • Tuning the magnetic moment of small late 3d-transition-metal oxide clusters by selectively mixing the transition-metal constituents.  Nanomaterials.  10:1-22. 2020-01-01
  • A first principles systematic study of the structural, electronic, and magnetic properties of Heusler X2MnZ with X = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Pt, Au and Z = Al, Si, Ga, Ge, in and Sn.  Materials Research Express.  6:-. 2019-01-01
    
  • Structural and electronic properties of (TiO2)10 clusters with impurities: A density functional theory investigation.  Journal of Physics and Chemistry of Solids.  135:-. 2019-01-01
  • Uncovering the magnetic properties of the AgxNiy (x%2by=55) nanoalloys in the whole composition range.  Journal of Magnetism and Magnetic Materials.  474:551-562. 2019-01-01
  Structural and electronic properties of (TiO2)N nanowires: A density functional theory investigation.  Journal of Physics and Chemistry of Solids.  119:175-182. 2018-01-01
  Structure, fragmentation patterns, and electronic properties of small indium oxide clusters.  Theoretical Chemistry Accounts.  137:-. 2018-01-01
  Structure, fragmentation patterns, and magnetic properties of small nickel oxide clusters.  Physical Chemistry Chemical Physics.  19:3366-3383. 2017-01-01
  
  Structural and electronic properties of TMn[(BN) 3H6]m complexes with TM = Co (n, m = 1-3) and with TM = Fe, Ni, Ru, Rh, Pd (n = m = 1-3).  Journal of Physical Chemistry A.  118:2976-2983. 2014-01-01
  Structure, fragmentation patterns, and magnetic properties of small cobalt oxide clusters.  Physical Chemistry Chemical Physics.  16:21732-21741. 2014-01-01
  ... more