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

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 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 of Possible Intermediates of the Reaction of Dioxygen Molecule with Nonheme Iron Complexes. 2. “Water-Assisted” Model Studies

2001 ◽  
Vol 105 (19) ◽  
pp. 4453-4463 ◽  
Author(s):  
Maricel Torrent ◽  
Djamaladdin G. Musaev ◽  
Keiji Morokuma ◽  
Harold Basch
Keyword(s):  
Density Functional ◽  
Iron Complexes ◽  
Nonheme Iron ◽  
Functional Study ◽  
Density Functional Study ◽  
Model Studies

Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

10.1002/jcc.5 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1848-1856 ◽  
Author(s):  
Guntram Rauhut
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Density Functional Study of the First-Row Transition-Metal Monoxides*

1996 ◽  
Vol 1 (1) ◽  
pp. 39-49
Author(s):  
J. Piechota ◽  
M. Suffczyński
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

2008 ◽  
Vol 128 (9) ◽  
pp. 094307 ◽  
Author(s):  
Ellie L. Uzunova ◽  
Hans Mikosch ◽  
Georgi St. Nikolov
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
3D Elements

scholarly journals Density functional study of non-isothermal hard sphere fluids

2021 ◽  
pp. e1875077
Author(s):  
Wenhan Jia ◽  
Isamu Kusaka
Keyword(s):  
Hard Sphere ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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