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(1)
SpringerLink电子期刊(90)
GSW全文库(1)
ACS电子期刊(279)
Wiley电子期刊(7)
NATURE电子期刊(3)
Elsevier电子期刊(270)
在“
SpringerLink电子期刊
”中,
命中:
90
条,耗时:小于0.01 秒
在所有数据库中总计命中:
651
条
1.
Host-guest complex of nabumetone: β-cyclodextrin: quantum chemical study and QTAIM analysis
作者:
Nadjia Bensouilah
;
Baya Boutemeur-Kheddis…
关键词:
Nabumetone
β ;
Cyclodextrin
;
DFT
;
DFT
D ;
ONIOM
2
;
NBO
;
QTAIM
刊名:Journal of Inclusion Phenomena and Macrocyclic Chemistry
出版年:2017
2.
Modifications of the chromophore of Spinach aptamer based on QM:MM calculations
作者:
Katarína Skúpa
;
Ján Urban
关键词:
Fluorescence
;
ONIOM
;
Redshift
;
RNA aptamer
;
TD
;
DFT
刊名:Journal of Molecular Modeling
出版年:2017
3.
Optical properties of the dibenzothiazolylphenol molecular crystals through
ONIOM
calculations: the effect of the electrostatic embedding scheme
作者:
Davide Presti
;
Alfonso Pedone
;
Ilaria Ciofini…
关键词:
ESIPT fluorophores
;
Molecular crystals
;
TD
;
DFT
;
ONIOM
;
Electrostatic embedding
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2016
4.
A two-layer
ONIOM
study of thiophene cracking catalyzed by proton- and cation-exchanged FAU zeolite
作者:
Yingxin Sun
;
Xinfeng Mao
;
Supeng Pei
关键词:
Thiophene
;
Hydrodesulfurization mechanism
;
Cation
;
exchanged FAU zeolite
;
C
;
S bond cracking
;
Bimolecular desulfurization step
刊名:Journal of Molecular Modeling
出版年:2016
5.
Enantiomeric discrimination of leucine enantiomers by nanotubular cyclic peptides: DFT and
ONIOM
calculation of the absorption spectra of guested enantiomers
作者:
Fereshte Shahangi
;
Alireza Najafi Chermahini…
刊名:Journal of Inclusion Phenomena and Macrocyclic Chemistry
出版年:2016
6.
Bacterial nitric oxide reductase: a mechanism revisited by an
ONIOM
(DFT:MM) study
作者:
Amr A. A. Attia
;
Radu Silaghi-Dumitrescu
关键词:
Bacterial nitric oxide reductase
;
cNOR
;
DFT
;
ONIOM
;
QM
;
MM
;
Reaction mechanism
;
Heme iron
;
Non
;
heme iron
刊名:Journal of Molecular Modeling
出版年:2015
7.
Spectroscopic and molecular modelling investigations of supramolecular complex of β-cyclodextrin with
N
-[(4-sulfonamidophenyl)ethyl]-5-(1,2-dithiolan-3-yl)pentanamide
作者:
Habiba Bouzit
;
Maamar Stiti
;
Mohamed Abdaoui
关键词:N ;
(4
;
sulfonamidophenyl)ethyl]
5 ;
(1
2 ;
dithiolan
3 ;
yl)pentanamide
;
Lipoic acid
;
hCA IX inhibitors
β ;
Cyclodextrin
;
Inclusion complex
;
Molecular modeling
刊名:Journal of Inclusion Phenomena and Macrocyclic Chemistry
出版年:2016
8.
Molecular recognition of thiaclopride by Aplysia californica AChBP: new insights from a computational investigation
作者:
Zakaria Alamiddine
;
Balaji Selvam…
关键词:
Thiacloprid
;
AChBP
;
ONIOM
calculations
;
Neonicotinoids
刊名:Journal of Computer-Aided Molecular Design
出版年:2015
9.
Investigation on the inclusion of diclofenac with β-cyclodextrin: a molecular modeling approach
作者:
Khalil Sahra
;
Karim Dinar
;
Achour Seridi
;
Mekki Kadri
关键词:
Diclofenac
;
β
;
Cyclodextrin
;
PM3
;
PM6
;
Semi
;
empirical methods
;
ONIOM
;
NBO
刊名:Structural Chemistry
出版年:2015
10.
Reactive radical cation transfer in the cages of icy clathrate hydrates
作者:
Dong-Yeun Koh
;
Hyery Kang
;
Huen Lee
关键词:
Clathrate Hydrate
;
CO2
;
Structure I
;
Radical Cation
;
ONIOM
刊名:Korean Journal of Chemical Engineering
出版年:2015
1
2
3
4
5
6
7
8
9
按检索点细分(90)
题名(31)
关键词(53)
文摘(84)
按出版年细分(90)
2017年(2)
2016年(4)
2015年(10)
2014年(5)
2013年(17)
2012年(11)
2011年(1)
2010年(2)
2009年(4)
2008年(5)
2007年(8)
2006年(4)
2005年(1)
2004年(5)
2003年(7)
2002年(2)
2000年(2)
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
.