设为首页
收藏本站
网站地图
|
English
|
公务邮箱
About the library
Background
History
Leadership
Organization
Readers' Guide
Opening Hours
Collections
Help Via Email
Publications
Electronic Information Resources
常用资源
电子图书
期刊论文
学位会议
外文资源
特色专题
内部出版物
中国地质文献-英文(2)
SpringerLink电子期刊(2640)
NATURE电子期刊(12)
Elsevier电子期刊(22646)
Wiley电子期刊(192)
ProQuest学位论文(9)
GSW全文库(19)
ACS电子期刊(4987)
在“
Elsevier电子期刊
”中,
命中:
22,646
条,耗时:0.022989 秒
在所有数据库中总计命中:
30,507
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.
A
DFT
-assisted mechanism for evolution of the ammoxidation of 2-chlorotoluene (2-CLT) to 2-chlorobenzonitrile (2-CLBN) over alumina-supported V
2
O
5
catalyst prepared by a solution combustion method
作者:
Ritambhara Dwivedi
a
;
Prabhakar Sharma
a
;
Akrati Sisodiya
a
;
Manohar Singh Batra
b
;
Rajendra Prasad
a
;
rjndr.prsd3@gmail.com
关键词:
Ammoxidation
;
2-Chlorooluene(2-CLT)
;
2-Chlorobenzonitrile(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 vibrational analysis of cisplatin
作者:
I. Georgieva
a
;
ivelina@svr.igic.bas.bg
;
N. Trendafilova
a
;
N. Dodoff
b
;
D. Kovacheva
a
关键词:
Alpha- and beta cisplatin
;
Periodic
DFT
;
Modeling
;
IR and Raman spectra
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2017
9.
An investigation by
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. Abdelhak
a
;
M. Marchivie
b
;
c
;
G. Chastanet
b
;
c
;
M.F. Zid
a
关键词:
Crystal structure
;
Oxo-bridged 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 based on pyrene thiosemicarbazones, and its application as molecular-scale logic devices
作者:
Sabeel M. Basheer
a
;
Anthony C. Willis
b
;
Anandaram Sreekanth
a
;
sreekanth@nitt.edu
关键词:
Logic GATE
;
PET
;
fluorescence
;
TD-
DFT
;
Thiosemicarbazone
刊名:Journal of Luminescence
出版年:2017
1
2
3
4
5
6
7
8
9
按检索点细分(22646)
题名(4921)
作者(4)
关键词(10609)
文摘(16959)
NGLC 2004-2010.National Geological Library of China All Rights Reserved.
Add:29 Xueyuan Rd,Haidian District,Beijing,PRC. Mail Add: 8324 mailbox 100083
For exchange or info please contact us via
email
.