• Optimization of selection of chain amine scrubbers for CO2 capture 

      Al-Marri, M.J.; Khader, M. M.; Giannelis, E.P.; Shibl, M.F. ( Springer Verlag , 2014 , Article)
      In order to optimize the selection of a suitable amine molecule for CO2 scrubbers, a series of ab initio calculations were performed at the B3LYP/6-31+G(d,p) level of theory. Diethylenetriamine was used as a simple chain ...
    • Role of organic cation in modern lead-based perovskites 

      Alwarappan G.; Alam M.R.; Hassan W.M.I.; Shibl M.F.; Alfalah S.; ... more authors ( Elsevier Ltd , 2019 , Article)
      Hybrid organic-inorganic metal perovskites (ABX3, A- organic cation, B-metal ion, X-halide ion) have shown significant potential as thin-film solar cells or Dye solar cells (DSC) materials. Using a time-dependent density ...