• 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 ...