Πλοήγηση ανά Θέμα "Density functional calculations"

Αποτελέσματα 1-2 από 2

    • Article  

      CO adsorption on transition metal clusters: Trends from density functional theory 

      Zeinalipour-Yazdi, Constantinos D.; Cooksy, A. L.; Efstathiou, Angelos M. (2008)
      This work reports for the first time the trends for carbon monoxide (CO) chemisorption on transition metal clusters present in supported metal catalysts. In particular, the energetic, structural and infrared adsorption ...
    • Article  

      Monomeric compounds containing the cis-[V(=O)(OH)]+ core 

      Tolis, Evangelos I.; Manos, Manolis J.; Tasiopoulos, Anastasios J.; Raptopoulou, Catherine P.; Terzis, Aris; Sigalas, Michael P.; Deligiannakis, Yiannis G.; Kabanos, Themistoklis A. (2002)
      HYSCORE with a vanadium core: Examples of monomeric metal compounds containing the cis-[M(=O)(OH)]n+ unit, namely the VIVO2+ complexes [VIVO(OH)(bipy)2]BF4 (1