Modeling polymerization reactions at aluminum-based catalysts: Is DFT a reliable computational tool?

Journal of Physical Chemistry A

Volumn 105, Issue 39, 2001, Pages 9014-9023

  Talarico, Giovanni ^a   Barone, Vincenzo ^b   Budzelaar, Peter H M ^c   Adamo, Carlo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

^c PSL RESEARCH UNIVERSITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ALUMINUM; CATALYSTS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; MOLECULAR WEIGHT; OLEFINS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION;

POLYMER CHAINS;

POLYMERIZATION;

EID: 0035807663     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp011334t     Document Type: Article

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