A Hybrid Density Functional Study of O−O Bond Cleavage and Phenyl Ring Hydroxylation for a Biomimetic Non-Heme Iron Complex

2004 ◽  
Vol 43 (10) ◽  
pp. 3277-3291 ◽  
Author(s):  
Tomasz Borowski ◽  
Arianna Bassan ◽  
Per E. M. Siegbahn
Keyword(s):  
Phenyl Ring ◽  
Density Functional ◽  
Bond Cleavage ◽  
Iron Complex ◽  
Heme Iron ◽  
Functional Study ◽  
Density Functional Study ◽  
Non Heme Iron ◽  
Hybrid Density Functional ◽  
Ring Hydroxylation

A Density Functional Study of O−O Bond Cleavage for a Biomimetic Non-Heme Iron Complex Demonstrating an FeV-Intermediate

2002 ◽  
Vol 124 (37) ◽  
pp. 11056-11063 ◽  
Author(s):  
Arianna Bassan ◽  
Margareta R. A. Blomberg ◽  
Per E. M. Siegbahn ◽  
Lawrence Que
Keyword(s):  
Density Functional ◽  
Bond Cleavage ◽  
Iron Complex ◽  
Heme Iron ◽  
Functional Study ◽  
Density Functional Study ◽  
Non Heme Iron

A Density Functional Study on a Biomimetic Non-Heme Iron Catalyst: Insights into Alkane Hydroxylation by a Formally HO?FeV?O Oxidant

2005 ◽  
Vol 11 (2) ◽  
pp. 692-705 ◽  
Author(s):  
Arianna Bassan ◽  
Margareta R. A. Blomberg ◽  
Per E. M. Siegbahn ◽  
Lawrence Que
Keyword(s):  
Density Functional ◽  
Iron Catalyst ◽  
Heme Iron ◽  
Functional Study ◽  
Density Functional Study ◽  
Non Heme Iron ◽  
Alkane Hydroxylation

A Density Functional Study of Possible Intermediates of the Reaction of Dioxygen Molecule with Non-Heme Iron Complexes. 1.N-Side versusO-Side Mechanism with Water-Free Model

2001 ◽  
Vol 105 (36) ◽  
pp. 8616-8628 ◽  
Author(s):  
Maricel Torrent ◽  
Koichi Mogi ◽  
Harold Basch ◽  
Djamaladdin G. Musaev ◽  
Keiji Morokuma
Keyword(s):  
Density Functional ◽  
Iron Complexes ◽  
Heme Iron ◽  
Functional Study ◽  
Density Functional Study ◽  
Non Heme Iron ◽  
Free Model

Electronic, magnetic and optical properties of C, N-doped TiO2 anatase: A hybrid density functional study

2019 ◽  
Author(s):  
Pooja Basera ◽  
Shikha Saini ◽  
Ekta Arora ◽  
Arunima Singh ◽  
Saswata Bhattacharya
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Doped Tio2 ◽  
Tio2 Anatase ◽  
Hybrid Density Functional

A Hybrid Density Functional Study of Zigzag and Chiral Si Nanotubes

2008 ◽  
Vol 5 (4) ◽  
pp. 464-475 ◽  
Author(s):  
Somilkumar J. Rathi ◽  
Asok K. Ray
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Hybrid Density Functional
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