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Autor:
Byeongjin Baek, Abraham Aboiralor, Purnima Kharidehal, Lars C. Grabow, Sheng-Guang Wang, Jacob D. Massa
Publikováno v:
AIChE Journal. 63:66-77
Computational catalysts screening is an increasingly popular technique, in which the mechanism from a known good catalyst is commonly adopted, parameterized from linear scaling relationships, and then used in a microkinetic model to identify other me