Hybrid density-functional study of the vibrational frequency of aH2molecule at the tetrahedral site of silicon

1998 ◽  
Vol 58 (12) ◽  
pp. 7701-7706 ◽  
Author(s):  
Yasuharu Okamoto ◽  
Mineo Saito ◽  
Atsushi Oshiyama
Keyword(s):  
Vibrational Frequency ◽  
Density Functional ◽  
Tetrahedral Site ◽  
Functional Study ◽  
Density Functional Study ◽  
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

4-Hydroxyphenylpyruvate Dioxygenase:  A Hybrid Density Functional Study of the Catalytic Reaction Mechanism

Biochemistry ◽  
2004 ◽  
Vol 43 (38) ◽  
pp. 12331-12342 ◽  
Author(s):  
Tomasz Borowski ◽  
Arianna Bassan ◽  
Per E. M. Siegbahn
Keyword(s):  
Reaction Mechanism ◽  
Catalytic Reaction ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Hybrid Density Functional ◽  
Catalytic Reaction Mechanism
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