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在“
Elsevier电子期刊
”中,
命中:
22,646
条,耗时:0.0219976 秒
在所有数据库中总计命中:
20,873
条
1.
Anthraquinone-
b
iimidazole
b
ased ruthenium(II) complexes as selective multichannel anion sensors and multi-readout molecular logic gates and memory devices: Com
b
ined experimental and
DFT
/TD-DFT study
作者:
De
b
iprasad MondalAuthor Vitae
;
Poulami PalAuthor Vitae
;
Sujoy
B
aitalik
;
s
b
aitalik@hotmail.com
Author Vitae
关键词:
Ruthenium
;
Anthraquinone-
b
iimidazole
;
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 su
b
stituted 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
b>4
b>(OH)
b>n
b>]
n
−
(n = 1, 2) and [Os
VI
O
b>2
b>(OH)
b>4
b>]
2−
作者:
Daniel M.E. van Niekerk
;
Wilhelmus J. Ger
b
er
;
wger
b
er@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 Garri
bb
a
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 sta
b
ility, electronic and thermodynamic properties of VOPO
b>4
b> 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 sta
b
ility
刊名:Computational Materials Science
出版年:2017
7.
A
DFT
-assisted mechanism for evolution of the ammoxidation of 2-chlorotoluene (2-CLT) to 2-chloro
b
enzonitrile (2-CLBN) over alumina-supported V
b>2
b>O
b>5
b> catalyst prepared
b
y a solution com
b
ustion method
作者:
Ritam
b
hara Dwivedi
a
;
Pra
b
hakar Sharma
a
;
Akrati Sisodiya
a
;
Manohar Singh
B
atra
b
;
Rajendra Prasad
a
;
rjndr.prsd3@gmail.com
关键词:
Ammoxidation
;
2-Chlorooluene(2-CLT)
;
2-Chloro
b
enzonitrile(2-CLBN)
;
Al2O3/V2O5
;
Density functional theory (
DFT
)
;
Gaussian 09W
刊名:Journal of Catalysis
出版年:2017
8.
DFT
study of the molecular and crystal structure and vi
b
rational analysis of cisplatin
作者:
I. Georgieva
a
;
ivelina@svr.igic.
b
as.
b
g
;
N. Trendafilova
a
;
N. Dodoff
b
;
D. Kovacheva
a
关键词:
Alpha- and
b
eta cisplatin
;
Periodic
DFT
;
Modeling
;
IR and Raman spectra
刊名:Spectrochimica Acta Part A: Molecular and
B
iomolecular Spectroscopy
出版年:2017
9.
An investigation
b
y
DFT
of the electronic structure and magnetic properties of a novel μ-oxo-iron(III) complex with the 1,10-phenathroline ligand
作者:
W. Selmi
a
;
selmiwafa88@gmail.com
;
J. A
b
delhak
a
;
M. Marchivie
b
;
c
;
G. Chastanet
b
;
c
;
M.F. Zid
a
关键词:
Crystal structure
;
Oxo-
b
ridged diiron
;
Rietveld refinement
;
Magnetic properties
;
DFT
刊名:Polyhedron
出版年:2017
10.
Spectroscopic and TD-
DFT
studies on the dual mode fluorescent chemosensors
b
ased on pyrene thiosemicar
b
azones, and its application as molecular-scale logic devices
作者:
Sa
b
eel M. Basheer
a
;
Anthony C. Willis
b
;
Anandaram Sreekanth
a
;
sreekanth@nitt.edu
关键词:
Logic GATE
;
PET
;
fluorescence
;
TD-
DFT
;
Thiosemicar
b
azone
刊名:Journal of Luminescence
出版年:2017
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