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(1)
SpringerLink电子期刊(7)
Elsevier电子期刊(11)
在“
Elsevier电子期刊
”中,
命中:
11
条,耗时:小于0.01 秒
在所有数据库中总计命中:
19
条
1.
Design and synthesis of new family of ionic liquids based on 2-iminium-1,3-dithiolanes: A combined theoretical and experimental effort
作者:
Azim Ziyaei Halimehjani
;
Mehdi Shakourian-Fard
;
Marziye Vahdati Farvardin
;
Mozhgan Raeesi
;
Mohammed Mahmoodi Hashemi
;
Hadi
Behzadi
关键词:
DTC
;
dithiocarbamate
;
IL
;
ionic liquid
;
MeOTf
;
methyl triflouromethanesulfonate
;
NBO
;
natural bond orbital
;
BCP
;
bond critical point
刊名:Journal of Molecular Structure
出版年:6 January, 2014
2.
A density functional study of silicon fullerene endohedral X@Si
20
F
20
and exohedral X-Si
20
F
20
(X=O
2鈭?/sup>, S
2鈭?/sup>, Se
2鈭?/sup>) complexes
作者:
Hadi
Behzadi
;
Mehdi D. Esrafili
;
Sergio Manzetti
;
Payman Roonasi
关键词:
Fullerene
;
Silicon
;
Endohedral complex
;
Exohedral complex
;
Density functional theory
;
Interaction energy
刊名:Physica E
出版年:February, 2014
3.
A quantum chemistry study on surface reactivity of pristine and carbon-substituted AlN nanotubes
作者:
Amir Mahdaviani
;
Mehdi D. Esrafili
;
Ali Esrafili
;
Hadi
Behzadi
关键词:
AlNNT
;
Electrostatic potential
;
Average local ionization energy
;
Chemisorption energy
;
DFT
刊名:Physica E
出版年:2013
4.
A density functional study of
15
N chemical shielding tensors in quinolines
作者:
Hadi
Behzadi
;
Mehdi D. Esrafili
;
Javad Beheshtian
;
Nasser L.
Hadi
pour
;
David van der Spoel
刊名:Chemical Physics Letters
出版年:2009
5.
Density functional theory study of N–HO, O–HO and C–HO hydrogen-bonding effects on the
14
N and
2
H nuclear quadrupole coupling tensors of N-acetyl-valine
作者:
Mehdi D. Esrafili
;
Hadi
Behzadi
;
Nasser L.
Hadi
pour
关键词:
N-acetyl-valine
;
Electric field gradient
;
Quadrupole coupling constant
;
Hydrogen bond
;
Euler angles
刊名:Biophysical Chemistry
出版年:2008
6.
Theoretical
14
N nuclear quadrupole resonance parameters for sulfa drugs: Sulfamerazine and sulfathiazole
作者:
Mehdi D. Esrafili
;
Hadi
Behzadi
;
Javad Beheshtian
;
Nasser L.
Hadi
pour
关键词:
Electric field gradient tensor
;
Atoms in Molecules (AIM) analysis
;
Nuclear quadrupole coupling constant
;
Sulfamerazine
;
Sulfathiazole
刊名:Journal of Molecular Graphics and Modelling
出版年:2008
7.
14
N and
17
O electric field gradient tensors in benzamide clusters: Theoretical evidence for cooperative and electronic delocalization effects in N–HO hydrogen bonding
作者:
Mehdi D. Esrafili
;
Hadi
Behzadi
;
Nasser L.
Hadi
pour
关键词:
Electron delocalization effects
;
Cooperative effects
;
Electric field gradient
;
Benzamide
;
Hydrogen bond
;
Natural bonding orbital (NBO) analysis
刊名:Chemical Physics
出版年:2008
8.
Role of spin state on the geometry and nuclear quadrupole resonance parameters in hemin complex
作者:
Hadi
Behzadi
;
David van der Spoel
;
Mehdi D. Esrafili
;
Gholam Abbas Parsafar
;
Nasser L.
Hadi
pour
关键词:
min
;
Density functional theory
;
Electric field gradient tensor
;
Nuclear quadrupole coupling constants
;
Asymmetry parameter
刊名:Biophysical Chemistry
出版年:2008
9.
A theoretical study of repeating sequence in HRP II: A combination of molecular dynamics simulations and
17
O quadrupole coupling tensors
作者:
Hadi
Behzadi
;
Mehdi D. Esrafili
;
David van der spoel
;
Nasser L.
Hadi
pour
;
Gholamabbas Parsafar
关键词:
Nuclear quadrupole resonance
;
Density functional theory
;
Histidine rich protein II
;
MD simulations
;
Hydrogen bond
刊名:Biophysical Chemistry
出版年:2008
10.
A theoretical study of
17
O,
14
N and
2
H nuclear quadrupole coupling tensors in the real crystalline structure of acetaminophen
作者:
Hadi
Behzadi
;
Mehdi D. Esrafili
;
Nasser L.
Hadi
pour
关键词:
Acetaminophen
;
NQR
;
Electric field gradient tensors
;
Hydrogen bonding
;
Quadrupole coupling tensors
刊名:Chemical Physics
出版年:2007
1
2
按检索点细分(11)
作者(11)
按出版年细分(11)
2027年及以后(2)
2013年(1)
2009年(1)
2008年(5)
2007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
.