Mechanism of the Chain Termination of the Allylnickel(II)-Catalyzed Polymerization of 1,3-Butadiene. A Density Functional Investigation for the Cationic [NiII(RC3H4)(cis-C4H6)L]+Active Catalyst

2003 ◽  
Vol 36 (16) ◽  
pp. 6235-6244 ◽  
Author(s):  
Sven Tobisch
Keyword(s):  
Density Functional ◽  
Active Catalyst ◽  
Chain Termination ◽  
Functional Investigation ◽  
Catalyzed Polymerization

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2012 ◽  
Vol 24 (21) ◽  
pp. 4242-4251 ◽  
Author(s):  
Ruijuan Xiao ◽  
Hong Li ◽  
Liquan Chen
Keyword(s):  
Density Functional ◽  
Functional Investigation

A density-functional investigation of aluminium(III)–citrate complexes

2001 ◽  
Vol 3 (11) ◽  
pp. 1979-1985 ◽  
Author(s):  
Ade´lia J. A. Aquino ◽  
Daniel Tunega ◽  
Georg Haberhauer ◽  
Martin H. Gerzabek ◽  
Hans Lischka
Keyword(s):  
Density Functional ◽  
Functional Investigation

Density functional investigation of the geometric and electronic structure of ethylene adsorbed on Si(001)

1998 ◽  
Vol 108 (23) ◽  
pp. 9868-9876 ◽  
Author(s):  
U. Birkenheuer ◽  
U. Gutdeutsch ◽  
N. Rösch ◽  
A. Fink ◽  
S. Gokhale ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Functional Investigation

Site preference of Eu2+ dopants in the (Ba,Sr)13−xAl22−2xSi10+2xO66 phosphor and its effect on the luminescence properties: a density functional investigation

2009 ◽  
Vol 19 (48) ◽  
pp. 9170 ◽  
Author(s):  
Grégoire Denis ◽  
Xavier Rocquefelte ◽  
Philippe Deniard ◽  
Myung-Hwan Whangbo ◽  
Stéphane Jobic
Keyword(s):  
Density Functional ◽  
Luminescence Properties ◽  
Site Preference ◽  
Functional Investigation
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