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在“
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命中:
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在所有数据库中总计命中:
10,120
条
1.
Electronic
theoretical study
of
the influences
of
O adsorption on the
electronic
structure and optical properties
of
graphene
作者:
Zhou Shuang
;
Liu Guili
;
LGL63@sina.cn
;
Fan Dazhi
关键词:
Graphene
;
Coverage
;
Electronic
structure
;
Optical properties
;
Adsorption
;
Density
functional theory
刊名:Physica B: Condensed Matter
出版年:2017
2.
Electronic
structure
of
GaN nanotubes
作者:
Johnathan M. Sodré
;
a
;
Elson Longo
b
;
Carlton A. Taft
c
;
Joã
;
o B.L. Martins
d
;
lopes@unb.br
;
José
;
D. dos Santos
a
关键词:
Ab initio
;
DFT
;
Gallium nitride nanotubes
;
Electronic
properties
;
Orbital contribution
;
Density
of
states
刊名:Comptes Rendus Chimie
出版年:2017
3.
Electronic
structure
of
tin monosulfide
作者:
D.I. Bletskan
;
crystal_lab457@yahoo.com
;
M.M. Bletskan
;
K.E. Glukhov
关键词:
Tin monosulfide
;
Density
functional theory
;
Electronic
structure
;
Density
of
states
刊名:Journal
of
Solid State Chemistry
出版年:2017
4.
Geometries, stabilities and
electronic
properties
of
copper and selenium doped copper clusters:
Density
functional theory study
作者:
Cheng-Gang Li
a
;
b
;
Jie Zhang
a
;
Yu-Quan Yuan
c
;
yuquan_yuan1975@suse.edu.cn
;
Ya-Nan Tang
a
;
Bao-Zeng Ren
b
;
Wei-Guang Chen
a
关键词:
GAUSSIAN09
;
CALYPSO
;
Multiwfn
刊名:Physica E: Low-dimensional Systems and Nanostructures
出版年:2017
5.
Investigation on
electronic
and magnetic properties
of
(Fe, In) co-doped ZnO
作者:
Zutao Gou
a
;
Haiying Yang
a
;
b
;
1
;
Ping Yang
a
;
yangpingdm@ujs.edu.cn
;
yangping1964@163.com
Author Vitae
关键词:
Magnetic state
;
The
density
of
states
;
Crystal structure
;
Extra carriers
;
Electrical conductivity
刊名:Journal
of
Alloys and Compounds
出版年:2017
6.
SPARC: Accurate and efficient finite-difference formulation and parallel implementation
of
Density
Functional Theory: Isolated clusters
作者:
Swarnava Ghosh
;
Phanish Suryanarayana
;
phanish.suryanarayana@ce.gatech.edu
关键词:
Electronic
structure
;
Real-space
;
Finite-differences
;
Electrostatics
;
Atomic forces
;
Parallel computing
刊名:Computer Physics Communications
出版年:2017
7.
Ab-initio molecular dynamics study
of
lanthanides in liquid sodium
作者:
Xiang Li
;
Adib Samin
;
Jinsuo Zhang
;
zhang.3558@osu.edu
关键词:
Ab-initio molecular dynamics
;
Atomic structure
;
Electronic
density
of
states
;
Diffusion coefficient
刊名:Journal
of
Nuclear Materials
出版年:2017
8.
Density
functional theory model
of
amorphous zinc oxide (a-ZnO) and a-X
0.375
Z
0.625
O (X= Al, Ga and In)
作者:
Anup Pandey
a
;
;
Heath Scherich
b
;
D.A. Drabold
b
关键词:
Amorphous zinc oxide
;
Doping
;
EDOS
;
DFT
刊名:Journal
of
Non-Crystalline Solids
出版年:2017
9.
Theoretical study
of
hydrogen bonding excited
states
of
fluorenone with formaldehyde
作者:
Juan Yang
;
An Yong Li
;
aylifnsy@swu.edu.cn
;
ayli001@swu.edu.cn
关键词:
Time-dependent
density
functional method (TD DFT)
;
Excited
states
;
Vibrational spectra
;
Electronic
spectra
;
Blue shifted hydrogen bonds
刊名:Computational and Theoretical Chemistry
出版年:2017
10.
Benchmark study
of
UV/Visible spectra
of
coumarin derivatives by computational approach
作者:
Muhammad Irfan
a
;
Javed Iqbal
a
;
b
;
javedkhattak79@gmail.com
;
javed.iqbal@uaf.edu.pk
;
Bertil Eliasson
c
;
Khurshid Ayub
d
;
Khurshid@ciit.net.pk
;
Usman Ali Rana
e
;
Salah Ud-Din Khan
e
关键词:
Benchmarking
;
Coumarin
;
UV/Vis spectra
;
DFT
;
Density
of
states
;
Geometry optimization
刊名:Journal
of
Molecular Structure
出版年:2017
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