Large Enhancement of Reactivity of Diels−Alder Reactions on a C(001)−(2×1) Surface: A Hybrid Density-Functional Study

2001 ◽  
Vol 105 (9) ◽  
pp. 1813-1816 ◽  
Author(s):  
Yasuharu Okamoto
Keyword(s):  
Density Functional ◽  
Diels Alder ◽  
Functional Study ◽  
Density Functional Study ◽  
Large Enhancement ◽  
Hybrid Density Functional

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

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

Synthesis of 2H-Naphtho[2,3-b]thiopyranoquinones and Density Functional Study for the Diels-Alder Reaction of a Benzothiopyranoquinone

Heterocycles ◽  
2000 ◽  
Vol 53 (3) ◽  
pp. 585 ◽  
Author(s):  
Ricardo A. Tapia ◽  
Miriam C. Garate ◽  
Jaime A. Valderrama ◽  
Fernando Zuloaga ◽  
Paul R. Jenkins ◽  
...  
Keyword(s):  
Density Functional ◽  
Alder Reaction ◽  
Diels Alder ◽  
Functional Study ◽  
Density Functional Study ◽  
Diels Alder Reaction
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