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在“
Elsevier电子期刊
”中,
命中:
15
条,耗时:小于0.01 秒
在所有数据库中总计命中:
16
条
1.
Exploring pentagon-heptagon pair defects in the triangular graphene quantum dots: A computational study
作者:
Reza
Ghafouri
re
ghafouri
@gmail.com" class="auth_mail" title="E-mail the corresponding author
关键词:
Nanostructures
;
ab initio calculations
;
Defects
;
Electronic structure
刊名:Materials Chemistry & Physics
出版年:2016
2.
Mono- and multiply-functionalized fullerene derivatives through 1,3-dipolar cycloadditions: A DFT study
作者:
Maryam Anafcheh
;
Reza
Ghafouri
关键词:1 ;
3-Dipolar cycloaddition
;
Multiply-functionalized fullerene
;
Electrophilicity
;
DFT
刊名:Physica E
出版年:February, 2014
3.
Stone-Wales defect formation in the zigzag and armchair BC
2
N nanotubes: A DFT study
作者:
Reza
Ghafouri
;
Maryam Anafcheh
;
Mansour Zahedi
关键词:
BC2N nanotubes
;
Stone Wales defect
;
Defect formation energy
;
DFT
刊名:Physica E
出版年:April, 2014
4.
An investigation of curvature effects on the nitrogen and boron chemical shielding tensors as well as NICS characterization of BN nanotubes with Stone-Wales defects: A DFT study
作者:
Reza
Ghafouri
;
Maryam Anafcheh
;
maryam.anafcheh@gmail.com
关键词:
Boron nitride nanotubes
;
Stone&ndash
;
Wales defects
;
DFT
;
NMR
;
NICS
刊名:Superlattices and Microstructures
出版年:2013
5.
A computational NICS and
13
C NMR characterization of the polyfluorofullerenes C
60
F
n
(n = 18, 20, 24, 36 and 48)
作者:
Reza
Ghafouri
;
Maryam Anafcheh
;
maryam.anafcheh@gmail.com
关键词:
Polyfluorofullerenes
;
NICS
;
NMR
;
DFT
刊名:Journal of Fluorine Chemistry
出版年:2013
6.
A computational investigation of
11
B and
15
N chemical shielding tensors as well as local aromaticity based on NICS characterization in the N/B doped triangular graphene quantum dots
作者:
Maryam Anafcheh
;
Reza
Ghafouri
关键词:
Triangular graphene quantum dots
;
NMR
;
NICS
;
DFT
刊名:Superlattices and Microstructures
出版年:2013
7.
Silicon doping of defect sites in Stone-Wales defective carbon nanotubes: A density functional theory study
作者:
Maryam Anafcheh
;
Reza
Ghafouri
关键词:
Stone Wales defect
;
DFT
;
SWCNT
;
DOS
刊名:Superlattices and Microstructures
出版年:2013
8.
Theoretical studies on one-dimensional polymers constructed from BN-substituted C
36
fullerene
作者:
Maryam Anafcheh
;
Reza
Ghafouri
关键词:
Fullerene polymers
;
HOMO&ndash
;
LUMO gap
;
Binding energy
;
Ionization energy
;
DFT
刊名:Computational and Theoretical Chemistry
出版年:2013
9.
A computational proof toward correlation between the theoretical chemical concept of electrophilicity index for the acceptors of C60 and C70 fullerene derivatives with the open-circuit voltage of polymer-fullerene solar cells
作者:
Maryam Anafcheh
;
Reza
Ghafouri
;
Nasser L. Hadipour
关键词:
Organic solar cells
;
Fullerene
;
Electrophilicity
;
LUMO
;
DFT
;
Open-circuit voltage
刊名:Solar Energy Materials and Solar Cells
出版年:2012
10.
A computational NICS and
13
C NMR characterization of the substitution patterns of C
70?2x
(BN)
x
fullerenes (x=1-25)
作者:
Reza
Ghafouri
;
Maryam Anafcheh
关键词:
A. Fullerenes
;
C. Ab initio calculations
;
D. Nuclear magnetic resonance (NMR)
刊名:Journal of Physics and Chemistry of Solids
出版年:2012
1
2
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作者(15)
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2027年及以后(2)
2016年(1)
2013年(5)
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