How the choice of a computational model could rule the chemical interpretation: The Ni(II) catalyzed ethylene dimerization as a case study

Journal of Computational Chemistry

Volumn 31, Issue 5, 2010, Pages 1053-1062

  Tognetti, Vincent ^a   Floch, Pascal Le ^b   Adamo, Carlo ^a  

^a PSL RESEARCH UNIVERSITY   (France)

^b LABORATOIRE HÉTÉROÉLÉMENTS ET COORDINATION   (France)

Author keywords

Catalysis; DFT; Ethylene dimerization

Indexed keywords

BASIS SETS; CATALYTIC CYCLES; COMPUTATIONAL MODEL; COMPUTATIONAL PROCEDURES; COMPUTATIONAL PROCESS; DFT; ETHYLENE DIMERIZATION; EXCHANGE-CORRELATION FUNCTIONALS; HOMOGENOUS CATALYSIS; METAL ATOMS; MOLECULAR MODELS;

DENSITY FUNCTIONAL THEORY; DIMERIZATION; ETHYLENE; NICKEL COMPOUNDS;

CATALYSIS;

EID: 77957235552     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21392     Document Type: Article

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