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Wiley电子期刊(16)
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ACS电子期刊(571)
SpringerLink电子期刊(328)
Elsevier电子期刊(1470)
在“
Elsevier电子期刊
”中,
命中:
1,470
条,耗时:0.0119858 秒
在所有数据库中总计命中:
2,388
条
1.
Structural stability
and
mechanical properties of Ti
2
AlX (X =
Hf
, Re) intermetallics: A
DFT
study
作者:
Ashish Pathak
ashishpathak@dmrl.drdo.in
ashishpathak1980@gmail.com
关键词:
Intermetallics
;
Ab-initio calculations
;
Electronic structure calculations
;
Mechanical properties of aluminides
刊名:Journal of Alloys
and
Compounds
出版年:2017
2.
The Hartree-Fock exchange effect on the CO adsorption by the boron nitride nanocage
作者:
E. Vessally
a
;
S. Soleimani-Amiri
b
;
A. Hosseinian
c
;
L. Edjlali
d
;
l_edjlali@iaut.ac.ir
;
edjlaliladan@gmail.com
;
A. Bekhradnia
e
关键词:
DFT
;
Electronic properties
;
BN nanostructure
;
HF
exchange
刊名:Physica E: Low-dimensional Systems
and
Nanostructures
出版年:2017
3.
Characterizing chemical stability
and
proton conductivity of B-site doped barium hafnate (Ba
Hf
O
3
)
and
barium stannate (BaSnO
3
) with first principles modeling
作者:
Sung Gu Kang
a
;
b
;
sgkang@ulsan.ac.kr
;
David S. Sholl
b
关键词:
Perovskites
;
Doping
;
DFT
calculations
;
Carbonates
;
Proton conduction
刊名:Journal of Alloys
and
Compounds
出版年:2017
4.
Non-reactively sputtered ultra-high temperature
Hf
-C
and
Ta-C coatings
作者:
H. Lasfargues
a
;
heloise.lasfargues@tuwien.ac.at
;
T. Glechner
a
;
C.M. Koller
a
;
V. Paneta
b
;
D. Primetzhofer
b
;
S. Kolozsvá
;
ri
c
;
D. Holec
d
;
H. Riedl
a
;
P.H. Mayrhofer
a
关键词:
Hf
C
;
TaC
;
Non-reactive sputter deposition
;
Vacancies
;
UHTC
;
Density Functional Theory (
DFT
)
刊名:Surface
and
Coatings Technology
出版年:2017
5.
Comparison of different hybrid
DFT
methods on structural, spectroscopic, electronic
and
NLO parameters for a potential NLO material
作者:
Sü
;
meyye Altü
;
rk
;
Davut Avcı
;
davci@sakarya.edu.tr
;
Ö
;
mer Tamer
;
Yusuf Atalay
关键词:
4-Aminopyridinium monophthalate
;
Vibrational frequencies
;
UV&ndash
;
vis absorption
and
fluorescence emission wavelengths
;
FMO energies
;
NLO
;
TD/
DFT
levels
刊名:Computational
and
Theoretical Chemistry
出版年:2017
6.
Spectroscopic investigation of some building blocks of organic conductors: A comparative study
作者:
V. Mukherjee
;
vishwajeet10@gmail.com
;
T. Yadav
关键词:
Organic conductors
;
HF
;
DFT
;
NCA
;
IR
;
Raman spectra
刊名:Spectrochimica Acta Part A: Molecular
and
Biomolecular Spectroscopy
出版年:2017
7.
Tuning the magnetic properties of pure hafnium by high pressure torsion
作者:
C.M. Cepeda-Jimé
;
nez
a
;
J.I. Beltrá
;
n
a
;
A. Hern
and
o
b
;
c
;
M.A. Garcí
;
a
b
;
d
;
F. Yndurá
;
in
e
;
f
;
A. Zhilyaev
g
;
h
;
M.T. Pé
;
rez-Prado
a
;
teresa.perez.prado@imdea.org" class="auth_mail" title="E-mail the corresponding author
关键词:
Monoclinic hafnium
;
Room temperature ferromagnetism
;
Density functional theory
;
Internal stresses
;
Plastic deformation
刊名:Acta Materialia
出版年:2017
8.
Electronic structure
and
spectroscopic properties of mixed sodium actinide oxides Na
2
AnO
4
(An = U, Np, Pu, Am)
作者:
Attila Ková
;
cs
attila.kovacs@ec.europa.eu
关键词:
Actinides
;
Relativistic multireference calculations
;
DFT
;
Electronic structure
;
Molecular geometry
;
Vibrational frequencies
刊名:Journal of Molecular Structure
出版年:2017
9.
Investigation on the key features of L-Histidinium 2-nitrobenzoate (LH2NB) for optoelectronic applications: A comparative study
作者:
Mohd. Shkir
;
shkirphysics@gmail.com
;
shkirphysics@kku.edu.sa
关键词:
Organic compounds
;
Raman spectroscopy
and
scattering
;
Optical materials
;
Nonlinear optical material
;
Computational techniques
刊名:Journal of King Saud University - Science
出版年:2017
10.
Single crystal, vibrational
and
computational studies of Theophylline (a bronchodilator drug)
and
its chloride salt
作者:
L. Mary Novena
a
;
S. Suresh Kumar
a
;
S. Athimoolam
a
;
athi81s@yahoo.co.in
;
K. Saminathan
b
;
B. Sridhar
c
关键词:
Theophylline
;
Hydrogen bond
;
Mulliken charge
;
HOMO-LUMO
;
Electron density analysis
刊名:Journal of Molecular Structure
出版年:2017
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