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CNKI期刊论文0611(6)
在“
Elsevier电子期刊
”中,
命中:
5,688
条,耗时:0.1319358 秒
在所有数据库中总计命中:
8,021
条
1.
Synthesis, structure, spectral properties and DFT
quantum
chemical
calculations
of 4-aminoazobenzene dyes. Effect of intramolecular hydrogen bonding on photoisomerization
作者:
Anton Georgiev
a
;
antonchem@abv.bg
;
Emil Bubev
a
;
Deyan Dimov
b
;
Denitsa Yancheva
c
;
Ivaylo Zhivkov
b
;
d
;
Jozef Krajčovič
d
;
Martin Vala
d
;
Martin Weiter
d
;
Maria Machkova
a
关键词:
4-aminoazobenzene dyes
;
DFT
quantum
chemical
calculations
;
HOMO and LUMO energy levels
;
Solvatochromism
;
Photoisomerization
;
UV-VIS spectroscopy
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2017
2.
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
3.
Molecular structure and conformational behavior of 1-methyl-1-phenylsilacyclohexane studied by gas electron diffraction, IR spectroscopy and
quantum
chemical
calculations
作者:
Tran Dinh Phien
a
;
Sergey A. Shlykov
a
;
shlykov@isuct.ru
;
Bagrat A. Shainyan
b
;
bagrat@irioch.irk.ru
关键词:
1-Methyl-1-phenyl-silacyclohexane
;
Molecular structure
;
Conformational analysis
;
Gas-phase electron diffraction
;
Quantum
chemical
calculations
;
IR spectroscopy
刊名:Tetrahedron
出版年:2017
4.
Structure and conformational behavior of N-phenylpiperidine studied by gas-phase electron diffraction and
quantum
chemical
calculations
作者:
Sergey A. Shlykov
a
;
shlykov@isuct.ru
;
Tran D. Phien
a
;
Yan Gao
b
;
Peter M. Weber
b
;
peter_weber@brown.edu
关键词:
Phenylpiperidine
;
Gas electron diffraction
;
Quantum
chemical
calculations
;
Hyperconjugation
;
Conformational analysis
;
Phenylheterocyclohexanes
刊名:Journal of Molecular Structure
出版年:2017
5.
Corrosion inhibition of carbon steel pipelines by some novel Schiff base compounds during acidizing treatment of oil wells studied by electro
chemical
and
quantum
chemical
methods
作者:
Hany M. Abd El-Lateef
;
Hany_shubra@yahoo.co.uk
;
Ahmed M. Abu-Dief
;
Mounir A.A. Mohamed
关键词:
Carbon steel alloy
;
Corrosion inhibition
;
Schiff base compounds
;
EIS
;
SEM
;
Quantum
chemical
calculations
刊名:Journal of Molecular Structure
出版年:2017
6.
Quantum
-
chemical
prediction of the effects of Ni-loading on the hydrogenation and water-splitting efficiency of TiO
2
nanoparticles with an experimental test
作者:
Cheng-Kuo Lin
;
Chung-Ching Chuang
;
Putikam Raghunath
;
V. Srinivasadesikan
;
T.T. Wang
;
M.C. Lin
;
chemmcl@emory.edu
关键词:
Ni catalysis
;
TiO2 nanoparticles
;
Hydrogenation
;
Water splitting
;
Quantum
chemical
calculations
刊名:
Chemical
Physics Letters
出版年:2017
7.
Conformational properties of 1-cyano-1-silacyclohexane, C
5
H
10
SiHCN: Gas electron diffraction, low-temperature NMR and
quantum
chemical
calculations
作者:
Alexander V. Belyakov
a
;
Yrii F. Sigolaev
a
;
Sergey A. Shlykov
b
;
Sunna Ó
;
. Wallevik
c
;
1
;
Nanna R. Jonsdottir
c
;
Sigridur Jonsdottir
c
;
Á
;
gú
;
st Kvaran
c
;
Ragnar Bjornsson
c
;
Ingvar Arnason
c
;
ingvara@hi.is
关键词:
Silacyclohexane
;
Molecular structure
;
Gas electron diffraction
;
Dynamic NMR spectroscopy
;
Quantum
chemical
calculations
;
Conformational analysis
刊名:Journal of Molecular Structure
出版年:2017
8.
Solid- and gas-phase structures and spectroscopic and
chemical
properties of tris(pentafluorosulfanyl)amine, N(SF
5
)
3
, and bis(pentafluorosufanyl)aminyl radical, N(SF
5
)
2
作者:
Jon B. Nielsen
a
;
Petra Zylka
b
;
Marc Kronberg
c
;
Xiaoqing Zeng
d
;
xqzeng@suda.edu.cn
;
Kerry D. Robinson
a
;
Simon G. Bott
a
;
Hongming Zhang
a
;
Jerry L. Atwood
a
;
Heinz Oberhammer
b
;
heinz.oberhammer@uni-tuebingen.de
;
Helge Willner
e
;
willner@uni-wuppertal.de
;
Joseph S. Thrasher
a
;
f
;
thrash5@clemson.edu
;
fluorine@bama.ua.edu
关键词:
Gas electron diffraction
;
Single crystal X-ray diffraction
;
Stability
;
Vibrational spectroscopy
;
Quantum
chemical
calculations
刊名:Journal of Molecular Structure
出版年:2017
9.
Magnesium bicarbonate and carbonate interactions in aqueous solutions: An infrared spectroscopic and
quantum
chemical
study
作者:
Andri Stefá
;
nsson
a
;
as@hi.is
;
Kono H. Lemke
b
;
Pascale Bé
;
né
;
zeth
c
;
Jacques Schott
c
关键词:
Infrared spectroscopy
;
Density functional
calculations
;
Aqueous carbon speciation
;
Ion pair
刊名:Geochimica et Cosmochimica Acta
出版年:2017
10.
Error assessment in molecular dynamics trajectories using computed NMR
chemical
shifts
作者:
David R. Koes
;
John K. Vries
;
vriesjk@pitt.edu
关键词:
Molecular dynamics
;
Chemical
shift
;
Peptide bonds
;
Force fields
刊名:Computational and Theoretical Chemistry
出版年:2017
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