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Wiley电子期刊(12)
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ACS电子期刊(91)
SpringerLink电子期刊(36)
Elsevier电子期刊(84)
在“
Elsevier电子期刊
”中,
命中:
84
条,耗时:0.0309856 秒
在所有数据库中总计命中:
224
条
1.
The molecular structure of tris(dipivaloylmethanato) thulium: Gas-phase electron diffraction and quantum chemical
calculation
s
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
calculation
s
;
Molecular structure
;
Internal rotation
;
NBO analysis
;
QTAIM
刊名:Journal of Molecular Structure
出版年:2017
2.
CO
2
adsorption and separation from natural gason phosphorene surface: Combining
DFT
and GCMC
calculation
s
作者:
Yayun Zhang
a
;
c
;
995775546@qq.com
;
Chao Liu
a
;
liuchao@cqu.edu.cn
;
Feng Hao
c
;
Hang Xiao
c
;
Shiwei Zhang
c
;
d
;
Xi Chen
b
;
c
;
Xichen@columbia.edu
关键词:
Carbon dioxide
;
Methane
;
Phospherene pores
;
Adsorption
刊名:Applied Surface Science
出版年:2017
3.
Infrared and Raman spectra of tris(dipivaloylmethanato) lanthanides, Ln(thd)
3
(Ln = La, Nd, Eu, Gd, Tb, Ho, Er, Tm, Yb, Lu)
作者:
Natalya V. Belova
a
;
belova@isuct.ru
;
Valery V. Sliznev
a
;
Dines Christen
b
关键词:
Infrared spectra
;
Raman spectra
;
Molecular structure
;
Quantum chemical
calculation
s
;
Tris(dipivaloylmethanato) lanthanides
刊名:Journal of Molecular Structure
出版年:2017
4.
DFT
mechanistic study of reactions of С
6
H
6
and 1,3,5-Ad
3
C
6
H
3
with CBr
3
. The first example of hydride transfer from aromatic CH bond to electrophile
作者:
Yurii A. Borisov
yuaborisov@mail.ru
;
Irena S. Akhrem
;
cmoc@ineos.ac.ru
;
irena.akhrem@gmail.com
关键词:
Density functional theory
;
Mechanism of electrophilic reactions of arenes
;
Aryl cation
;
Rearrangement of adamantyl cation into protoadamantyl cation
;
Superelectrophile CBr3+
刊名:Journal of Molecular Catalysis A: Chemical
出版年:2017
5.
Glucose derivatives substitution and cyclic peptide diameter effects on the stability of the self-assembled cyclic peptide nanotubes; a joint QM/MD study
作者:
Mohammad Khavani
;
Mohammad Izadyar
;
izadyar@um.ac.ir
;
Mohammad Reza Housaindokht
关键词:
Molecular dynamic simulations
;
DFT
-
D3
calculation
s
;
Cyclic peptide nanotube
;
Dispersion interaction energy
;
Hydrogen bond
刊名:Journal of Molecular Graphics and Modelling
出版年:2017
6.
Theoretical evidence of triple (σ-, π-, and δ-) aromaticity in the Os
3
N
3
+/−
clusters
作者:
Qiao Jin
a
;
jinqiao@bipt.edu.cn
;
Biao Jin
b
;
Fu-Kai Jin
c
;
Jian-Peng Li
d
关键词:
Osmium low-nitride clusters
;
Triple (σ-π- and δ-) aromaticity
;
DFT
calculation
刊名:Computational and Theoretical Chemistry
出版年:2017
7.
Nitroaromatic explosives detection by a luminescent Cd(II) based metal organic framework
作者:
Shibashis Halder
a
;
Pritam Ghosh
b
;
Corrado Rizzoli
c
;
Priyabrata Banerjee
b
;
d
;
Partha Roy
a
;
proy@chemistry.jdvu.ac.in
关键词:
Cd-based MOF
;
Nitroaromatics
;
Fluorescence
;
Quenching
;
DFT
刊名:Polyhedron
出版年:2017
8.
Stabilization of group 14 tetrylene compounds by N-heterocyclic carbene: A theoretical study
作者:
Mehdi Bayat
;
mbayat@basu.ac.ir
;
mehdi806@gmail.com
;
Elham Soltani
关键词:
N-heterocyclic carbene
;
Group 14 elements
;
M05-2x
;
EDA
;
ETS-NOCV
刊名:Polyhedron
出版年:2017
9.
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
10.
Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO
作者:
A. Lloyd
a
;
a.lloy
d3
@lboro.ac.uk" class="auth_mail" title="E-mail the corresponding author
;
D. Cornil
b
;
A.C.T. van Duin
c
;
D. van Duin
c
;
R. Smith
a
;
S.D. Kenny
a
;
J. Cornil
b
;
D. Beljonne
b
关键词:
Density-functional
calculation
s
;
Silver&ndash
;
zinc oxide interface
;
Reactive force field model
;
Surface adsorption energies
;
Ag deposition on ZnO
;
Molecular dynamics
刊名:Surface Science
出版年:2016
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2
3
4
5
6
7
8
9
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