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Elsevier电子期刊(22646)
在“
Elsevier电子期刊
”中,
命中:
22,646
条,耗时:0.011994 秒
在所有数据库中总计命中:
22,646
条
1.
Anthraquinone-biimidazole based ruthenium(II) complexes as selective multichannel anion sensors and multi-readout molecular logic gates and memory devices: Combined experimental and
DFT
/TD-DFT study
作者:
Debiprasad MondalAuthor Vitae
;
Poulami PalAuthor Vitae
;
Sujoy Baitalik
;
sbaitalik@hotmail.com
Author Vitae
关键词:
Ruthenium
;
Anthraquinone-biimidazole
;
Anion sensing
;
Logic gates
;
Memory device
;
DFT
and TD-DFT
刊名:Sensors and Actuators B: Chemical
出版年:2017
2.
Electrochemical and
DFT
study of the reduction of substituted phenanthrolines
作者:
Hendrik Ferreira
;
Marrigje M. Conradie
;
Karel G. von Eschwege
;
Jeanet Conradie
;
conradj@ufs.ac.za
关键词:
Phenanthroline
;
Reduction potential
;
Cyclic voltammetry
;
DFT
;
Exp-
DFT
relationships
刊名:Polyhedron
出版年:2017
3.
Structural, spectral, electrochemical and
DFT
studies of two mononuclear manganese(II) and zinc(II) complexes
作者:
Lan-Qin Chai
a
;
chailanqin@163.com
;
Li-Jian Tang
a
;
Li-Chuan Chen
b
;
Jiao-Jiao Huang
a
关键词:
Metal complexes
;
Crystal structures
;
DFT
calculations
;
Spectral study
;
Cyclic voltammetry
刊名:Polyhedron
出版年:2017
4.
A spectroscopic (stopped-flow UV-Vis and
1
H NMR Evans method) and
DFT
thermodynamic study of the comproportionation reaction of [Os
VIII
O
4
(OH)
n
]
n
−
(n = 1, 2) and [Os
VI
O
2
(OH)
4
]
2−
作者:
Daniel M.E. van Niekerk
;
Wilhelmus J. Gerber
;
wgerber@sun.ac.za
关键词:
Redox reaction
;
Stopped-flow kinetics
;
Thermodynamics
;
Os complexes
;
DFT
刊名:Inorganica Chimica Acta
出版年:2017
5.
Synthesis, crystal structures, EPR and
DFT
studies of first row transition metal complexes of lignin model compound ethylvanillin
作者:
Ashok Sasmal
a
;
Eugenio Garribba
b
;
Valeria Ugone
b
;
Corrado Rizzoli
c
;
Samiran Mitra
a
;
d
;
samiranju92@gmail.com
关键词:
Transition metals
;
EPR
;
DFT
;
O-ligands
;
Coordination complex
刊名:Polyhedron
出版年:2017
6.
Structural stability, electronic and thermodynamic properties of VOPO
4
polymorphs from
DFT
+U calculations
作者:
Wei Sun
;
Jincheng Du
;
jincheng.du@unt.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
DFT
+U
;
VOPO4
;
Polymorphs
;
Electronic structure
;
Thermodynamic stability
刊名:Computational Materials Science
出版年:2017
7.
Cyclization of β-hydroxyalkylphosphine oxides - Mechanism elucidation using experimental and
DFT
methods
作者:
Katarzyna Włodarczyk
a
;
Piotr Borowski
b
;
Mateusz Drach
c
;
Marek Stankevič
a
;
marek.stankevic@poczta.umcs.lublin.pl
关键词:
β-Hydroxyalkylphosphine oxides
;
Phosphoric acid
;
Cyclization
;
Mechanism
;
DFT
刊名:Tetrahedron
出版年:2017
8.
Study of the thermal stability of studtite by in situ Raman spectroscopy and
DFT
calculations
作者:
Francisco Colmenero
a
;
francisco.colmenero@iem.cfmac.csic.es
;
Laura J. Bonales
b
;
Joaquí
;
n Cobos
b
;
Vicente Timó
;
n
a
关键词:
Spent fuel
;
Studtite
;
Raman spectroscopy
;
DFT
;
Structure thermal stability
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2017
9.
Synthesis, X-ray structure, spectroscopic (IR, NMR) analysis and
DFT
modeling of a new polymeric Zinc(II) complex of cystamine, [Zn(Cym-Cym)Cl
2
]
n
作者:
Muhammad Akhtar
a
;
Abdulrahman I. Alharthi
b
;
Mshari A. Alotaibi
b
;
Natasha Trendafilova
c
;
Ivelina Georgieva
c
;
ivelina@svr.igic.bas.bg
;
Muhammad Nawaz Tahir
d
;
Muhammad Mazhar
e
;
Anvarhusein A. Isab
f
;
Muhammad Hanif
g
;
Saeed Ahmad
b
;
saeed_a786@hotmail.com
关键词:
Zinc(II)
;
Cystamine
;
Cysteamine
;
X-ray structure
;
DFT
calculations
刊名:Polyhedron
出版年:2017
10.
DFT
study of Zn
2+
and Ni
2+
BCP8 bridled porphyrins: Theoretical correlations
作者:
Adrian Calborean
a
;
adrian.calborean@gmail.com
;
Florin Graur
b
;
Vasile Bintintan
b
关键词:
M-BCP8 (M
;
=
;
Zn
;
Ni) bridled chiral porphyrins
;
Conformational stability
;
DFT
刊名:Computational and Theoretical Chemistry
出版年:2017
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