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在“
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”中,
命中:
30,607
条,耗时:0.1559267 秒
在所有数据库中总计命中:
51,938
条
1.
The molecular
structure
of tris(dipivaloylmethanato) thulium: Gas-phase electron diffraction and quantum chemical
calculations
作者:
Oleg A. Pimenov
;
oleg.pimenov1988@mail.ru
;
Natalya V. Belova
;
Valery V. Sliznev
关键词:
Lanthanide dipivaloylmethanato
;
Gas-phase electron diffraction
;
Quantum chemical
calculations
;
Molecular
structure
;
Internal rotation
;
NBO analysis
;
QTAIM
刊名:Journal of Molecular
Structure
出版年:2017
2.
GPU implementation of the linear scaling three dimensional fragment method for large scale electronic
structure
calculations
作者:
Weile Jia
a
;
b
;
jiawl@sccas.cn
;
Jue Wang
a
;
wangjue@sccas.cn
;
Xuebin Chi
a
;
chi@sccas.cn
;
Lin-Wang Wang
c
;
lwwang@lbl.gov
关键词:
Electronic
structure
calculations
;
LS3DF
;
GPU
刊名:Computer Physics Communications
出版年:2017
3.
Molecular and supramolecular properties of nitroaromatic thiosemicarbazones: Synthesis, spectroscopy, X-ray
structure
elucidation and DFT
calculations
作者:
L.C. Dias
a
;
G.M. de Lima
a
;
gmlima@ufmg.br
;
C.B. Pinheiro
b
;
M.A.C. Nascimento
c
;
R.S. Bitzer
c
;
rodrigobitzer@gmail.com
关键词:
Nitroaromatic compounds
;
Thiosemicarbazones
;
X-ray
structure
analysis
;
Hirshfeld surface analysis
;
DFT
calculations
刊名:Journal of Molecular
Structure
出版年:2017
4.
Synthesis,
structure
and physicochemical characterization of the hybrid material [C
6
H
16
N
2
O]
2
SnCl
6
·2Cl·2H
2
O
作者:
S. Belhaj Salah
a
;
P.S. Pereira da Silva
b
;
F. Lefebvre
c
;
C. Ben Nasr
a
;
S. Ammar
a
;
M.L. Mrad
a
;
mraded@yahoo.fr
关键词:
Structure
;
X-ray diffraction
;
IR and NMR bands
;
XPS and UV spectrum
;
DFT
calculations
;
DSC profile
刊名:Journal of Molecular
Structure
出版年:2017
5.
On the molecular and supramolecular properties of N,N′-disubstituted iminoisoindolines: Synthesis, spectroscopy, X-ray
structure
and Hirshfeld surface analyses, and DFT
calculations
of two (E)-N,N′-bis(aryl)iminoisoindolines (aryl = 2-tert-butylphenyl or perfluorophenyl)
作者:
Rodrigo S. Bitzer
a
;
rodrigobitzer@gmail.com
;
Lorenzo C. Visentin
a
;
1
;
lorenzo.visentin@nanobusiness.com.br
;
Manfredo Hö
;
rner
b
;
hoerner.manfredo@gmail.com
;
Marco A.C. Nascimento
a
;
chaer01@gmail.com
;
Carlos A.L. Filgueiras
a
;
c
;
calfilgueiras@gmail.com
关键词:
Iminoisoindoline
;
Structure
elucidation
;
Supramolecular chemistry
;
Halogen bond
;
Pi interactions
;
DFT
calculations
刊名:Journal of Molecular
Structure
出版年:2017
6.
Molecular
structure
of gaseous isatin as studied by electron diffraction and quantum chemical
calculations
作者:
Alexander V. Belyakov
a
;
belyakov@lti-gti.ru
;
Kirill O. Nikolaenko
a
;
Pavel B. Davidovich
a
;
Anatolii D. Ivanov
a
;
Alexander V. Garabadzhiu
a
;
Anatolii N. Rykov
b
;
Igor F. Shishkov
b
关键词:
Indole-2
;
3-dione
;
Isatin
;
Molecular
structure
;
Gas-phase electron diffraction
;
Aromaticity
;
Induced current density
;
NBO
;
NICS
;
HOMA
;
ACID
;
ICSS
刊名:Journal of Molecular
Structure
出版年:2017
7.
Design of Mg alloys: The effects of Li concentration on the
structure
and elastic properties in the Mg-Li binary system by first principles
calculations
作者:
Olivia Pavlic
a
;
ompavlic@mix.wvu.edu" class="auth_mail" title="E-mail the corresponding author
;
Wilfredo Ibarra-Hernandez
a
;
Irais Valencia-Jaime
a
;
b
;
Sobhit Singh
a
;
Guillermo Avendañ
;
o-Franco
a
;
Dierk Raabe
c
;
Aldo H. Romero
a
关键词:
ab initio
calculations
;
Elastic properties
;
Magnesium
;
Lithium
;
Crystal
structure
刊名:Journal of Alloys and Compounds
出版年:2017
8.
Synthesis, crystal
structure
and DFT studies of a Zinc(II) complex of 1,3-diaminopropane (Dap), [Zn(Dap)(NCS)
2
][Zn(Dap)(NCS)
2
]
n
. The additional stabilizing role of S⋯π chalcogen bond
作者:
Mshari A. Alotaibi
a
;
Abdulrahman I. Alharthi
a
;
Wiktor Zierkiewicz
b
;
Muhammad Akhtar
c
;
Muhammad Nawaz Tahir
d
;
Muhammad Mazhar
e
;
Anvarhusein A. Isab
f
;
Saeed Ahmad
a
;
saeed_a786@hotmail.com
关键词:
Zinc(II)
;
1
;
3-Diaminopropane
;
Thiocyanate
;
X-ray
structure
;
DFT
calculations
刊名:Journal of Molecular
Structure
出版年:2017
9.
Band
structure
diagram paths based on crystallography
作者:
Yoyo Hinuma
a
;
b
;
yoyo.hinuma@gmail.com
;
Giovanni Pizzi
c
;
Yu Kumagai
d
;
Fumiyasu Oba
b
;
d
;
e
;
Isao Tanaka
a
;
b
;
f
;
g
关键词:
Electronic band
structure
diagram
;
Band path
;
AiiDA high-throughput infra
structure
;
Crystal symmetry
;
High-throughput
calculations
刊名:Computational Materials Science
出版年:2017
10.
Synthesis, crystal
structure
and electronic
structure
of the binary phase Rh
2
Cd
5
作者:
Biplab Koley
a
;
S. Chatterjee
b
;
Partha P. Jana
a
;
ppj@chem.iitkgp.ernet.in
关键词:
Intermetallics
;
Single crystal x-ray diffraction
;
Rhodium
;
Cadmium
;
Layered
structure
;
Electronic
structure
calculation
刊名:Journal of Solid State Chemistry
出版年:2017
1
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3
4
5
6
7
8
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