scholarly journals Role of the Solvent in Computing the 1,4-Benzosemiquinone g-Tensor by the Coupled-Perturbed Kohn−Sham Hybrid Density Functional Method

2005 ◽  
Vol 109 (7) ◽  
pp. 3084-3084 ◽  
Author(s):  
Saba M. Mattar
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Hybrid Density Functional

THE DESCRIPTION AND ROLE OF FLUCTUATIONS IN COLLECTIVE DEGREES OF FREEDOM IN MODELS OF NUCLEAR STRUCTURE BASED ON THE SELF-CONSISTENT MEAN FIELD

2010 ◽  
Vol 25 (21n23) ◽  
pp. 1787-1791
Author(s):  
MICHAEL BENDER ◽  
PAUL-HENRI HEENEN
Keyword(s):  
Nuclear Structure ◽  
Density Functional ◽  
Degrees Of Freedom ◽  
Density Functional Method ◽  
Mean Field ◽  
Functional Method ◽  
Energy Density Functional ◽  
Open Questions ◽  
Self Consistent

This contribution sketches recent efforts to explicitly include fluctuations in collective degrees of freedom into a universal energy density functional method for nuclear structure, their successes, and some remaining open questions.

Theoretical Studies on Magnetic Interactions of Aligned Tetrametal System by Using Hybrid Density Functional Method

2002 ◽  
Vol 376 (1) ◽  
pp. 347-352 ◽  
Author(s):  
Yasutaka Kitagawa ◽  
Masamichi Nishino ◽  
Takashi Kawakami ◽  
Yasunori Yoshioka ◽  
Kizashi Yamaguchi
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Magnetic Interactions ◽  
Theoretical Studies ◽  
Hybrid Density Functional

Theoretical Study of CN Radicals Chemisorption on the Electronic Properties of BC2N Nanotube

2017 ◽  
Vol 48 ◽  
pp. 38-48 ◽  
Author(s):  
Batoul Makiabadi ◽  
Mohammad Zakarianezhad ◽  
Shahin Mohammadzamani
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Band Gap Energy ◽  
Functional Method ◽  
Basis Set ◽  
Hybrid Density Functional ◽  
Cn Radicals ◽  
Covalent Nature

In this work, we have investigated the adsorption behavior of the CN radicals on electronic properties of BC2N nanotube (BC2NNT) by means of the B3LYP hybrid density functional method using 6-31G(d) basis set. The results show that CN radicals can be chemically adsorbed on the nanotube. Based on the energy analysis, the most stable position of CN radical on the nanotube is C1 site. Also, the C-side complexes are more stable than the N-side complexes. We investigated the effects of CN radicals adsorption on the electronic properties of the BC2N nanotube. According to our calculations, band gap energy of the BC2NNT decreases with increasing the number of CN radicals. It is predicted that the conductivity and reactivity of nanotube increase by increasing the number of CN radicals. Based on the NBO analysis, in all complexes charge transfer occurs from nanotube to CN radical. The AIM results show that, the Xtube…YCN interaction has covalent nature. Generally, The BC2N nanotube can be used to as sensor for nanodevice applications.

Improvement of the hybrid density functional method from the viewpoint of effective exchange integrals

2001 ◽  
Vol 84 (5) ◽  
pp. 592-600 ◽  
Author(s):  
Y. Kitagawa ◽  
T. Soda ◽  
Y. Shigeta ◽  
S. Yamanaka ◽  
Y. Yoshioka ◽  
...  
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Effective Exchange ◽  
Hybrid Density Functional

The role of the multi-body interaction in the de-NOx process on solid catalysts investigated by density functional method

1997 ◽  
Vol 35 (1-2) ◽  
pp. 189-196 ◽  
Author(s):  
Michiyuki Yamadaya ◽  
András Stirling ◽  
Hiroaki Himei ◽  
Momoji Kubo ◽  
Rajappan Vetrivel ◽  
...  
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Solid Catalysts ◽  
Body Interaction ◽  
Multi Body
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