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在“
Elsevier电子期刊
”中,
命中:
22,025
条,耗时:小于0.01 秒
在所有数据库中总计命中:
30,008
条
1.
On the calculation of for electronic excitations in time-dependent
density
-
functional
theory
作者:
Hemanadhan Myneni
;
Mark E. Casida
;
mark.casida@univ-grenoble-alpes.fr
关键词:
Time-dependent
density
-
functional
theory
(TDDFT)
;
Excited states
;
Open-shell molecules
;
Spin-contamination
刊名:Computer Physics Communications
出版年:2017
2.
The stability and electronic structures of Si/O/Al/P atom doped (5,0)boron nitrogen nanotubes with Stone-Wales defects:
Density
functional
theory
studies
作者:
KeJing Li
;
15735996309@163.com
;
JinQian Ye
;
Juan Zhang
;
XiYuan Wang
;
QingYi Shao
关键词:
Si/O/Al/P
;
Stone-Wales
;
Density
functional
theory
studies
刊名:Physica E: Low-dimensional Systems and Nanostructures
出版年:2017
3.
Scanning tunneling microscopy/spectroscopy measurements and
density
functional
theory
calculations on self-assembled monolayer of octanoic acid on graphite
作者:
Fatima
;
Michael Zepeda
;
Nuri Oncel
;
nuri.oncel@und.edu
关键词:
Octanoic acid
;
Highly ordered pyrolytic graphite
;
Scanning tunneling microscopy
;
Density
functional
theory
刊名:Thin Solid Films
出版年:2017
4.
Density
functional
theory
and experimental studies of Cu
2+
activation on a cyanide-leached sphalerite surface
作者:
Tingsheng Qiu
;
qiutingsheng@163.com
;
Yuanqing He
;
Xianhui Qiu
;
Xiuli Yang
关键词:
Sphalerite
;
Density
functional
theory
;
Cyanide-leached
;
Cu2+ activation
刊名:Journal of Industrial and Engineering Chemistry
出版年:2017
5.
Structure and capacitance of an electric double layer of an asymmetric valency dimer electrolyte: A comparison of the
density
functional
theory
with Monte Carlo simulations
作者:
Douglas Henderson
a
;
Whasington Silvestre-Alcantara
b
;
Monika Kaja
c
;
Stanisław Lamperski
c
;
Jianzhong Wu
d
;
Lutful Bari Bhuiyan
b
;
关键词:
Planar electric double layer
;
Density
functional
theory
;
Anisotropic ion shape
;
Asymmetric valencies
刊名:Journal of Molecular Liquids
出版年:2017
6.
Density
-
functional
-
theory
-based study of interaction of DNA/RNA nucleobases with hydroxyl- and carboxyl-
functional
ized armchair (6,6)CNT
作者:
Wenjing Sun
a
;
b
;
swj_gdmc@163.com
;
Jianghao Zhao
c
;
;
Zheng Du
d
关键词:
Carbon nanotubes (CNT)
;
Oxygen group
functional
ization
;
DNA/RNA nucleobases
;
Adsorption
;
Density
functional
theory
刊名:Computational and Theoretical Chemistry
出版年:2017
7.
Understanding the anchoring behavior of titanium carbide-based MXenes depending on the
functional
group in LiS batteries: A
density
functional
theory
study
作者:
Eun Seob Sim
;
Gyu Seong Yi
;
Minyeong Je
;
Youngbin Lee
;
Yong-Chae Chung
;
yongchae@hanyang.ac.kr
关键词:
Lithium-sulfur battery
;
Shuttle effect
;
Anchoring material
;
Ti2C-based MXene
;
Density
functional
theory
刊名:Journal of Power Sources
出版年:2017
8.
Network Organization Is Globally Atypical in Autism: A Graph
Theory
Study of Intrinsic
Functional
Connectivity
作者:
Christopher L. Keown
a
;
d
;
Michael C. Datko
a
;
d
;
Colleen P. Chen
a
;
b
;
Jose Omar Maximo
a
;
Afrooz Jahedi
a
;
c
;
Ralph-Axel Mü
;
ller
a
;
rmueller@sdsu.edu
关键词:
Autism spectrum disorder
;
Brain networks
;
Community structure
;
Graph
theory
;
Intrinsic
functional
connectivity
;
Rich club
刊名:Biological Psychiatry: Cognitive Neuroscience and Neuroimaging
出版年:2017
9.
Studying the effects of the configuration of doped Al atoms on the conductive properties of boron nitride nanotube using
density
functional
theory
作者:
Zahra Tavangar
a
;
b
;
z.tavangar@kashanu.ac.ir
;
Masood Hamadanian
a
;
b
;
Hadi Basharnavaz
a
关键词:
2×
;
Al doped boron nitride nanotube
;
Configuration
;
Electronic properties
;
Density
functional
theory
;
Fermi energy level
刊名:Chemical Physics Letters
出版年:2017
10.
Density
-
functional
study of plutonium monoxide monohydride
作者:
Ruizhi Qiu
;
qiuruizhi@itp.ac.cn
;
Haiyan Lu
;
Bingyun Ao
;
Tao Tang
;
Piheng Chen
chenph@live.cn
关键词:
PuOH
;
Density
functional
theory
;
Crystal structure
;
Reaction energy
刊名:Journal of Nuclear Materials
出版年:2017
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