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内部出版物
Wiley电子期刊(9)
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在“
Elsevier电子期刊
”中,
命中:
309
条,耗时:0.1069484 秒
在所有数据库中总计命中:
724
条
1.
Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta
作者:
Nick Papior
a
;
nickpapior@gmail.com
;
Nicolá
;
s Lorente
b
;
c
;
nicolas_lorente001@ehu.eus
;
Thomas Frederiksen
c
;
d
;
thomas_frederiksen@ehu.eus
;
Alberto Garcí
;
a
e
;
albertog@icmab.es
;
Mads Brandbyge
a
;
mabr@nanotech.dtu.dk
关键词:
Density
functional
theory
;
Non equilibrium
;
Green function
;
Transport
刊名:Computer Physics Communications
出版年:2017
2.
Adsorption on a nanoporous organic polymer for clean energy applications: A multiscale modeling study using
density
functional
tight
binding
approach
作者:
Adrian Domí
;
nguez-Castro
;
Fernando Guzmá
;
n
;
guzman@instec.cu
;
Yasser Novo-Ferná
;
ndez
关键词:
Adsorption
;
Ferrocenyl-nanoporous network
;
SCC-DFTB
;
MD simulation
刊名:Computational and Theoretical Chemistry
出版年:2017
3.
Electronic transport properties and first-principles study of graphene/h-BN and h-BN bilayers
作者:
M. Ashhadi
;
mo_ashhadi@phys.usb.ac.ir
;
M.S. Hadavi
;
Z. Sarri
关键词:
Tight
binding
;
Density
functional
theory
;
Hexagonal boron&ndash
;
nitride
;
Electronic transport properties
刊名:Physica E: Low-dimensional Systems and Nanostructures
出版年:2017
4.
Quantum chemical prediction of vibrational spectra of large molecular systems with radical or metallic electronic structure
作者:
Yoshio Nishimoto
a
;
b
;
nishimoto.yoshio@fukui.kyoto-u.ac.jp
;
Stephan Irle
a
;
c
;
sirle@chem.nagoya-u.ac.jp
关键词:
Density
-
functional
tight
-
binding
;
Fractional occupation number
;
Geometrical second-order derivative
刊名:Chemical Physics Letters
出版年:2017
5.
Structure and property of multiple amino acids assembled on the surface of a CNT
作者:
Cuihong Wang
;
cuihong1231@163.com
;
Guangwu Yang
;
Yue Jiang
关键词:
Multiple amino acids
;
Carbon nanotube
;
Interaction energy
;
Molecular orbital
刊名:Physica E: Low-dimensional Systems and Nanostructures
出版年:2017
6.
Optoelectronic properties of curved carbon systems
作者:
Stevan Armaković
a
;
stevan.armakovic@df.uns.ac.rs" class="auth_mail" title="E-mail the corresponding author
;
Sanja J. Armaković
b
;
Slawomir Koziel
c
;
d
刊名:Carbon
出版年:2017
7.
Interface identification of the solid electrolyte interphase on graphite
作者:
Elena Zvereva
a
;
b
;
c
;
zverevaelena@ymail.com" class="auth_mail" title="E-mail the corresponding author
;
Damien Caliste
a
;
b
;
Pascal Pochet
a
;
b
;
pascal.pochet@cea.fr" class="auth_mail" title="E-mail the corresponding author
刊名:Carbon
出版年:2017
8.
Band gap engineering in silicene: A theoretical study of
density
functional
tight
-
binding
theory
作者:
Esmaeil Zaminpayma
a
;
Payman Nayebi
b
;
nayebi@iau-saveh.ac.ir" class="auth_mail" title="E-mail the corresponding author
关键词:
DFTB+
;
Silicene
;
Nanoribbon
;
Electronic properties
;
Band gap
刊名:Physica E: Low-dimensional Systems and Nanostructures
出版年:2016
9.
Electronic and optical properties of bilayer blue phosphorus
作者:
Y. Mogulkoc
a
;
M. Modarresi
b
;
c
;
A. Mogulkoc
d
;
mogulkoc@science.ankara.edu.tr" class="auth_mail" title="E-mail the corresponding author
;
Y.O. Ciftci
e
关键词:
Blue phosphorus
;
Density
functional
theory
;
Tight
-
binding
;
Optical properties
刊名:Computational Materials Science
出版年:2016
10.
Comparative
density
functional
theory and
density
functional
tight
binding
study of 2-anthroic acid on TiO
2
作者:
Sergei Manzhos
mpemanzh@nus.edu.sg" class="auth_mail" title="E-mail the corresponding author
刊名:Chemical Physics Letters
出版年:2016
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