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Wiley电子期刊(12)
ProQuest学位论文(4)
GSW全文库(13)
ACS电子期刊(323)
SpringerLink电子期刊(751)
NATURE电子期刊(4)
Elsevier电子期刊(2020)
在“
Elsevier电子期刊
”中,
命中:
2,020
条,耗时:0.0559725 秒
在所有数据库中总计命中:
3,127
条
1.
Ab
initio
modeling of dislocation core properties in metals
and
semiconductors
作者:
D. Rodney
a
;
David.Rodney@univ-lyon1.fr
;
L. Ventelon
b
;
E. Clouet
b
;
L. Pizzagalli
c
;
F. Willaime
d
关键词:
Dislocation
;
Plasticity
;
Alloys
;
Semiconductors
;
Density functional theory
刊名:Acta Materialia
出版年:2017
2.
Li
+
binding to fluorinated carbonate solvents studied by
ab
initio
quantum
chemical
calculations
作者:
And
rzej Eilmes
eilmes@chemia.uj.edu.pl
关键词:
Quantum
-
chemical
calculations
;
Fluorinated carbonates
;
Lithium ion binding
;
Vibrational spectra
刊名:Journal of Molecular Liquids
出版年:2016
3.
On the electrical properties of the Bi
2−
y
Sr
y
Ir
2
O
7
pyrochlore solid solution:
Quantum
ab
initio
and
classic
calculations
作者:
P
ab
lo de la Mora
a
;
b
;
delamora@unam.mx" class="auth_mail" title="E-mail the corresponding author
;
Carlos Cosio-Castañ
;
eda
c
;
Oliver Martinez-Anaya
c
;
Francisco Morales
d
;
Gustavo Tavizon
c
关键词:
Pyrochlore iridiate
;
Bi2Ir2O7
;
Electrical resistivity of iridiates
;
Bi-iridiates
刊名:Journal of Solid State Chemistry
出版年:2016
4.
Pair-correlated speed distributions for the OH+CH
4
/CD
4
reactions: Further remarks on their classical trajectory
calculations
in a
quantum
spirit
作者:
Laurent Bonnet
a
;
b
;
claude-laurent.bonnet@u-bordeaux.fr" class="auth_mail" title="E-mail the corresponding author
;
José
;
Carlos Corchado
c
;
Joaquin Espinosa-Garcia
c
关键词:
Reaction dynamics
;
Velocity map imaging
;
QCT method
;
Bohr quantization
刊名:Comptes Rendus Chimie
出版年:2016
5.
Nanoscale cross-correlated AFM, Kelvin probe, elastic modulus
and
quantum
mechanics investigation of clay mineral surfaces: The case of chlorite
作者:
Daniele Moro
;
Gianfranco Ulian
;
Giovanni Valdrè
;
;
giovanni.valdre@unibo.it" class="auth_mail" title="E-mail the corresponding author
关键词:
Chlorite
;
Surface potential
;
Quantum
mechanics
;
AFM
;
Elastic modulus
刊名:Applied Clay Science
出版年:2016
6.
Ab
initio
analysis of the interaction of CO
2
with acetylated d-glucopyranose derivatives
作者:
Honghong Chang
a
;
Congcong Yang
a
;
Xing Li
a
;
Wenchao Gao
a
;
Wenlong Wei
a
;
Gang Liu
a
;
Xianyong Pang
a
;
pangxianyong@tyut.edu.cn" class="auth_mail" title="E-mail the corresponding author
;
Yan Qiao
b
;
qiaoy@sxicc.ac.cn" class="auth_mail" title="E-mail the corresponding author
关键词:
Ab
initio
quantum
chemical
calculations
;
Interactions
;
Sulfur-contained acetylated d-glucopyranose derivatives
;
CO2
刊名:Comptes Rendus Chimie
出版年:2015
7.
Experimental
and
theoretical investigations of the ion-neutral reaction of C
2
H
2
N
+
with C
2
H
6
and
implications on chain elongation processes in Titan's atmosphere
作者:
P. Fathi
a
;
W.D. Geppert
a
;
wgeppert@fysik.su.se
;
D. Ascenzi
b
关键词:
Astrochemistry
;
Complex molecules
;
Ion-neutral reactions
;
Mass spectrometry
;
Planetary
and
satellite atmospheres
;
Titan
刊名:International Journal of Mass Spectrometry
出版年:2016
8.
PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra
作者:
Marat Sibaev
;
Deborah L. Crittenden
;
deborah.crittenden@canterbury.ac.nz" class="auth_mail" title="E-mail the corresponding author
关键词:
Vibrational configuration interaction
;
Coriolis coupling
;
Infrared spectroscopy
;
Normal mode expansion
;
Sextic force field
;
Excitation order
;
Sparse matrix
刊名:Computer Physics Communications
出版年:2016
9.
Reaction Mechanism Generator: Automatic construction of
chemical
kinetic mechanisms
作者:
Connie W. Gao
a
;
Joshua W. Allen
a
;
William H. Green
a
;
Richard H. West
b
;
r.west@neu.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
Chemical
kinetics
;
Combustion
;
Automatic reaction mechanism generation
;
Rate-based algorithm
刊名:Computer Physics Communications
出版年:2016
10.
Generation of isolated ultra-short attosecond pulses by coherent control of the population of excited states
作者:
Hossein Z. Jooya
a
;
jooya@ku.edu" class="auth_mail" title="E-mail the corresponding author
;
Peng-Cheng Li
b
;
c
;
Sheng-Lun Liao
b
;
Shih-I Chu
a
;
b
;
sichu@ku.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
High-harmonic generation
;
Attosecond pulse
;
Coherent control
刊名:Physics Letters A
出版年:2016
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