High impact in polymer science through publication in the top journal Progress in Polymer Science (IF= 25) by the team of Dr. Albert Poater in collaboration with Prof. Giovanni Talarico (Univ. Naples); Prof. Luigi Cavallo (KAUST), and Naimeh Bahri (IPPI, Tehran). This publication (Prog. Polym. Sci. 2018, 84, 89-114) summarizes any computational work done in the simulation of heterogeneous Ziegler-Natta (ZN) catalysts for olefins polymerization. The ZN work was awarded with the Nobel Prize in 1963, but the mechanism was not unveiled till the last two decades when computational resources improved its capacity. Currently, it is possible to understande the origin of stereoselectivity in ?-olefin polymerization as well as the termination reactions mechanisms, and the role that impurities can play in heterogeneous ZN catalysis.
Institut de Química Computacional i Catàlisi
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