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CNKI期刊论文0611(3)
在“
Elsevier电子期刊
”中,
命中:
5,865
条,耗时:小于0.01 秒
在所有数据库中总计命中:
3,053
条
1.
Charge-trans
f
er (CT)
orbitals
f
or the one-electron description o
f
CT excitations in a wide range o
f
donor-acceptor separations
作者:
O.V. Gritsenko
o.gritsenko@vu.nl
刊名:Chemical Physics Letters
出版年:2017
2.
E
ff
ect o
f
d-
orbitals
on the energy gap o
f
group-III nitrides nanostructures
作者:
N. Nouri
;
G. Rashedi
;
rashedi@phys.ui.ac.ir
关键词:
Tight binding
;
III-nitride
;
Band structure
;
Nanotube
;
Nanoribbon
刊名:Physica E: Low-dimensional Systems and Nanostructures
出版年:2017
3.
Identi
f
ication o
f
natural allosteric inhibitor
f
or Akt1 protein through computational approaches and in vitro evaluation
作者:
T. Pragna Lakshmi
a
;
pragnapcu@gmail.com
;
Amit Kumar
a
;
amit.kumar10nov@gmail.com
;
Veena Vijaykumar
b
;
btveenavijaykumar@gmail.com
;
Sakthivel Natarajan
b
;
puns2005@gmail.com
;
Ramadas Krishna
a
;
krishstrucbio@gmail.com
关键词:
PKB
;
protein kinase B
;
CPH
;
common pharmacophore hypothesis
;
RMSE
;
root mean-square error
;
PLS
;
partial least-squares
;
QSAR
;
quantitative structure-activity relationship
;
TCM
;
traditional Chinese medicine
;
HTVS
;
high-throughput virtual screening
;
SP
;
standard precision
;
XP
;
extra precision
;
D
F
T
;
density
f
unctional theory
;
HOMO
;
higher occupied
f
rontier
orbitals
;
LUMO
;
lower unoccupied
f
rontier
orbitals
;
MDS
;
molecular dynamic simulations
刊名:International Journal o
f
Biological Macromolecules
出版年:2017
4.
Natural bond
orbitals
: Local sets showing minimal intra-pair correlations and minimal unpaired electron populations
作者:
Katerina Kyriakidou
;
Padeleimon Kara
f
iloglou
;
kara
f
ilo@chem.auth.gr
刊名:Computational and Theoretical Chemistry
出版年:2017
5.
Tuning o
f
the magnetic response in cobalt
f
errite Co
x
Fe
3-x
O
4
by varying the Fe
2+
to Co
2+
molar ratios: Rietveld re
f
inement and DFT structural analysis
作者:
Samuel Oropeza Estrada
a
;
Carlos A. Huerta-Aguilar
a
;
T. Pandiyan
a
;
pandiyan@servidor.unam.mx
;
Mó
;
nica Corea
b
;
Ivá
;
n Alejandro Reyes-Domí
;
nguez
c
;
G. Tavizon
a
关键词:
Cobalt
f
errites
;
Magnetic properties
;
Rietveld re
f
inement
;
D
F
T
;
Molecular
orbitals
(MO)
;
Density o
f
the states (DOS)
刊名:Journal o
f
Alloys and Compounds
出版年:2017
6.
A grayanotox-9(11)-ene derivative
f
rom Rhododendron brachycarpum and its structural assignment via a protocol combining NMR and DP4 plus application
作者:
Nguyen Quoc Tuan
a
;
b
;
1
;
Joonseok Oh
c
;
d
;
e
;
1
;
Hyun Bong Park
d
;
e
;
Daneel
F
erreira
c
;
Sanggil Choe
f
;
Juseon Lee
f
;
MinKyun Na
a
;
mkna@cnu.ac.kr
关键词:
Rhododendron brachycarpum
;
DP4 plus
;
Gauge-including atomic
orbitals
NMR chemical shi
f
t calculations
;
Stereochemical assignments
;
Endangered plant species
;
Electronic circular dichroism
刊名:Phytochemistry
出版年:2017
7.
Characters o
f
group V and VII atoms doped WSe
2
monolayer
作者:
Congxia Yang
;
Xu Zhao
;
zhaoxu@htu.cn
;
Tianxing Wang
;
Shuyi Wei
关键词:
WSe2
;
Electronic structure
;
Doped
;
F
irst-principles
刊名:Journal o
f
Alloys and Compounds
出版年:2017
8.
Induced magnetism in transition metal-doped 1T-ZrS
2
作者:
Xu Zhao
a
;
zhaoxu@htu.cn
;
Tianxing Wang
a
;
;
Shuyi Wei
a
;
Xianqi Dai
a
;
b
;
Lin Yang
c
关键词:
Magnetism
;
Diluted magnetic semiconductors
;
Electronic band structure
刊名:Journal o
f
Alloys and Compounds
出版年:2017
9.
Magnetic doping in two-dimensional transition-metal dichalcogenide zirconium diselenide
作者:
Xu Zhao
a
;
zhaoxu@htu.cn
;
Tianxing Wang
a
;
Congxin Xia
a
;
Xianqi Dai
a
;
c
;
Shuyi Wei
a
;
Lin Yang
b
关键词:
Transition metal dichalcogenide
;
1T-ZrSe2
;
Electronic structure
;
Magnetism
刊名:Journal o
f
Alloys and Compounds
出版年:2017
10.
Investigations into inward positioned 3,3′-Dihexylditheinylbenzothiadiazole (DTBT
h
)-Benzodithiophene (BDT) based polymer solar cells by controlling molecular weight and alkyl side chain
作者:
Nam Jeong Hong
a
;
1
;
You-Sun Lee
b
;
1
;
Jun Hui Park
a
;
Seok-In Na
b
;
nsi12@jbnu.ac.kr
;
Joong Chul Choe
c
;
Kyukwan Zong
a
;
kzong@jbnu.ac.kr
关键词:
Inward positioned BT
;
Polymer solar cells
;
BDT-BT polymers
;
Quantum chemical calculation
刊名:Organic Electronics
出版年:2017
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