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
Wiley电子期刊(10)
SpringerLink电子期刊(120)
Elsevier电子期刊(252)
ACS电子期刊(197)
在“
Elsevier电子期刊
”中,
命中:
252
条,耗时:0.0279865 秒
在所有数据库中总计命中:
579
条
1.
Synthesis, structural, spectroscopic,
computation
al and cytotoxic studies of BODIPY dyes
作者:
M. Laine
a
Author Vitae
;
N.A. Barbosa
a
Author Vitae
;
A. Kochel
a
Author Vitae
;
B. Osiecka
b
Author Vitae
;
G. Szewczyk
c
Author Vitae
;
T. Sarna
c
Author Vitae
;
P. Zió
;
łkowski
b
Author Vitae
;
R. Wieczorek
a
Author Vitae
;
A. Filarowski
a
;
d
;
aleksander.filarowski@chem.uni.wroc.pl" class="auth_mail" title="E-mail the corresponding author
Author Vitae
关键词:
BODIPY dye
;
Colon cancer SW 480 cell
;
DFT
;
TD
-
DFT
;
EPR spin-trapping
刊名:Sensors & Actuators: B. Chemical
出版年:2017
2.
Benchmark study of UV/Visible spectra of coumarin derivatives by
computation
al approach
作者:
Muhammad Irfan
a
;
Javed Iqbal
a
;
b
;
javedkhattak79@gmail.com
;
javed.iqbal@uaf.edu.pk
;
Bertil Eliasson
c
;
Khurshid Ayub
d
;
Khurshid@ciit.net.pk
;
Usman Ali Rana
e
;
Salah Ud-Din Khan
e
关键词:
Benchmarking
;
Coumarin
;
UV/Vis spectra
;
DFT
;
Density of states
;
Geometry optimization
刊名:Journal of Molecular Structure
出版年:2017
3.
Synthesis, characterization and
computation
al studies of a novel thieno[2,3-b]thiophene derivative
作者:
Yahia N. Mabkhot
a
;
yahia@ksu.edu.sa
;
Assem Barakat
a
;
c
;
ambarakat@ksu.edu.sa
;
Saied M. Soliman
b
;
c
;
saied1soliman@yahoo.com
;
Tamer T. El-Idreesy
d
;
e
;
tamertawhid@yahoo.com
;
Hazem A. Ghabbour
f
;
g
;
ghabbourh@yahoo.com
;
Salim S. Al-Showiman
a
关键词:
Thieno[2
;
3-b]thiophene
;
Enaminone
;
DFT
calculations
;
B3LYP/6-31G(d
;
p) basis set
刊名:Journal of Molecular Structure
出版年:2017
4.
Synthesis, spectroscopic investigations (FT-IR, NMR, UV-Vis, and
TD
-
DFT
), and molecular docking of (E)-1-(benzo[d][1, 3]dioxol-6-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
作者:
A. Therasa Alphonsa
;
C. Loganathan
;
S. Athavan Alias Anand
;
S. Kabilan
;
profdrskabilanaa@gmail.com
关键词:
DFT
;
VEDA
;
MEP
;
NBO
;
4ZYC
;
Molecular docking
刊名:Journal of Molecular Structure
出版年:2017
5.
Theoretical study of geometric structures and electronic absorption spectra of Iridium(III) complexes based on 2-phenyl-5-nitropyridyl with different ancillary ligands
作者:
Houari Brahim
a
;
brahim.h@outlook.com
;
Boumediene Haddad
a
;
Mohamed Boukabene
a
;
Safia Brahim
a
;
b
;
Berkane Ariche
a
关键词:
Iridium complex
;
Absorption spectra
;
Excited state
;
Ancillary ligands
;
TD
-
DFT
刊名:
Computation
al and Theoretical Chemistry
出版年:2017
6.
Mechanistic study and design of porphyrin derivatives for inducing the triplet state of perylene bismide
作者:
Krishanthi C. Weerasinghe
a
;
Tianyang Wang
a
;
b
;
c
;
Junpeng Zhuang
a
;
Dongzhi Liu
b
;
c
;
Wei Li
b
;
Xueqin Zhou
b
;
c
;
;
Lichang Wang
a
;
lwang@chem.siu.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
Porphyrin
;
Perylene bismide
;
Donor-acceptor
;
Triplet state
;
DFT
刊名:
Computation
al Materials Science
出版年:2017
7.
Theoretical study of hydrogen bonding excited states of fluorenone with formaldehyde
作者:
Juan Yang
;
An Yong Li
;
aylifnsy@swu.edu.cn
;
ayli001@swu.edu.cn
关键词:
Time-dependent density functional method (
TD
DFT
)
;
Excited states
;
Vibrational spectra
;
Electronic spectra
;
Blue shifted hydrogen bonds
刊名:
Computation
al and Theoretical Chemistry
出版年:2017
8.
Investigation on the key features of L-Histidinium 2-nitrobenzoate (LH2NB) for optoelectronic applications: A comparative study
作者:
Mohd. Shkir
;
shkirphysics@gmail.com
;
shkirphysics@kku.edu.sa
关键词:
Organic compounds
;
Raman spectroscopy and scattering
;
Optical materials
;
Nonlinear optical material
;
Computation
al techniques
刊名:Journal of King Saud University - Science
出版年:2017
9.
Novel pyrazino-phenanthroline based rigid donor-π-acceptor compounds: A detail study of optical properties, acidochromism, solvatochromism and structure-property relationship
作者:
Shantaram Kothavale
;
Nagaiyan Sekar
;
n.sekar@ictmumbai.edu.in" class="auth_mail" title="E-mail the corresponding author
;
nethi.sekar@gmail.com" class="auth_mail" title="E-mail the corresponding author
关键词:
Fused ring pyrazine
;
Acidochromism
;
Solvatochromism
;
Structure-property relationship
;
Multi-linear regression analysis
;
Density function theory
刊名:Dyes and Pigments
出版年:2017
10.
Novel 2H-pyran-3-carbonitrile dyes - Synthesis, solvatochromism study, and
DFT
,
TD
-DFT
computation
s
作者:
Rajratna P. Tayade
1
;
Nagaiyan Sekar
;
n.sekar@ictmumbai.edu.in" class="auth_mail" title="E-mail the corresponding author
;
nethi.sekar@gmail.com" class="auth_mail" title="E-mail the corresponding author
关键词:
Pyrane
;
Solvatochromism
;
Intramolecular charge transfer
;
Twisted intramolecular charge transfer
;
DFT
;
Polarity plots
刊名:Journal of Luminescence
出版年:2016
1
2
3
4
5
6
7
8
9
按检索点细分(252)
题名(2)
关键词(7)
文摘(107)
按出版年细分(252)
2027年及以后(26)
2017年(9)
2016年(34)
2015年(5)
2013年(38)
2012年(28)
2011年(34)
2010年(14)
2009年(12)
2008年(3)
2007年(13)
2006年(11)
2005年(1)
2004年(6)
2003年(3)
2002年(3)
2001年(1)
2000年及以前(11)
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
.