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
Elsevier电子期刊(23)
在“
Elsevier电子期刊
”中,
命中:
23
条,耗时:小于0.01 秒
在所有数据库中总计命中:
23
条
1.
Exact exchange and the density functional theory of metal-to-ligand charge-transfer in fac-Ir(ppy)
3
作者:
Arthur R.G. Smith
a
;
Paul L. Burn
a
;
p.burn2@uq.edu.au" class="auth_mail" title="E-mail the corresponding author
;
Benjamin J. Powell
b
;
bjpowell@gmail.com" class="auth_mail" title="E-mail the corresponding author
关键词:
Ir(ppy)3
;
Time-dependent density functional theory
;
Exact exchange
;
Triplet excitations
;
Organic light-emitting diode (OLED)
刊名:Organic Electronics
出版年:2016
2.
Electronic structure, hydrogen bonding and spectroscopic profile of a new 1,2,4-triazole-5(4H)-thione derivative: A combined experimental and theoretical (DFT) analysis
作者:
Abdul-Malek S. Al-Tamimi
;
as.altamimi@psau.edu.sa" class="auth_mail" title="E-mail the corresponding author
关键词:12 ;
4-Triazole-5(4H)-thione
;
Vibrational spectra
;
DFT
刊名:Journal of Molecular Structure
出版年:2016
3.
Intramolecular hydrogen bonding in N-salicylideneaniline: FT-IR spectrum and quantum chemical calculations
作者:
Zainab Moosavi-Tekyeh
;
ztmoosavi@gmail.com" class="auth_mail" title="E-mail the corresponding author
;
Najmeh Dastani
关键词:
N-salicylideneaniline (SAn)
;
Intramolecular hydrogen bonding
;
Vibrational assignment
;
FT-IR spectra
;
DFT calculations
;
CPCM
刊名:Journal of Molecular Structure
出版年:2015
4.
Comparisons of the halogen-bonded and hydrogen-bonded complexes of furan, thiophene and pyridine with Lewis acids (ClF, HCl)
作者:
Zhaoxu Wang
a
;
Zhengjun Liu
a
;
Xunlei Ding
b
;
dingxl@iccas.ac.cn
;
Xianyong Yu
a
;
Bo Hou
a
;
Pinggui Yi
a
;
yipinggui@sohu.com
关键词:
Intermolecular interaction
;
X3LYP
;
Laplacian properties
;
Energy decomposition analysis
刊名:Computational and Theoretical Chemistry
出版年:2012
5.
Low-spin complexes of Ni
2+
with six NH
3
and H
2
O ligands: A DFT–R
X3LYP
study
作者:
Pradeep R. Varadwaj
;
Ignacy Cukrowski
;
Helder M. Marques
关键词:
X3LYP
;
Coordination chemistry of Ni
2+
;
Hydrogen bonding
;
Bond critical point
;
Ring critical point
;
Topological analysis
刊名:Journal of Molecular Structure: THEOCHEM
出版年:2009
6.
Aza-Diels-Alder addition of cyclopentadiene to propynyliminoglyoxylates
作者:
Filipe Teixeira
;
André
;
Melo
;
M. Natá
;
lia D.S. Cordeiro
;
ncordeir@fc.up.pt
关键词:
Aza-Diels&ndash
;
Alder reaction
;
Solvation models
;
Density functional theory
刊名:Computational and Theoretical Chemistry
出版年:2013
7.
Experimental and theoretical studies of 3-benzyloxy-2-nitropyridine
作者:
Wenting Sun
;
Yu Cui
;
Huimin Liu
;
Haitao Zhao
;
Wenqin Zhang
关键词:
3-Benzyloxy-2-nitropyridine
;
Crystal structure
;
Theoretical studies
;
Rotational barrier
;
Vibrational spectra
刊名:Journal of Molecular Structure
出版年:2012
8.
A density functional theory evaluation of hydrophobic solvation: Ne, Ar and Kr in a 50-water cluster - Implications for the hydrophobic effect
作者:
Nadya Kobko
a
;
Mateusz Marianski
a
;
Amparo Asensio
b
;
Robert Wieczorek
c
;
J.J. Dannenberg
a
;
jdannenberg@gc.cuny.edu
关键词:
Hydrophobic
;
DFT
;
Water
;
Solvation
刊名:Computational and Theoretical Chemistry
出版年:2012
9.
DFT R
X3LYP
and RPBEPBE studies on the structural, electronic, and vibrational properties of some amino-alcohol ligands
作者:
Pradeep R. Varadwaj
;
Ignacy Cukrowski
;
Helder M. Marques
关键词:
Amino-alcohol ligands
;
DFT calculation
;
QTAIM critical point analysis
;
NBO
;
Hydrogen bonding
;
IR and Raman spectra
刊名:Journal of Molecular Structure: THEOCHEM
出版年:2009
10.
Electronic structure, vibrational spectra and
1
H NMR of halide ion (F
?/sup>, Cl
?/sup> and Br
?/sup>) encapsulated bambus[6]uril from density functional theory
作者:
Vivekanand V.
;
Gobre
1
;
Priyanka H.
;
Dixit
;
Jayshree K.
;
Khedkar
;
Shridhar P.
;
Gejji
;
;
;
spgejji@chem.unipune.ac.in
关键词:
Density functional
;
Bambus[6]uril
;
Molecular electrostatic potential
;
1
H NMR chemical shifts
;
Normal vibrations
刊名:Computational and Theoretical Chemistry
出版年:2011
1
2
3
按检索点细分(23)
题名(2)
关键词(3)
文摘(23)
按出版年细分(23)
2016年(2)
2015年(1)
2013年(1)
2012年(3)
2011年(4)
2010年(4)
2009年(2)
2008年(3)
2007年(2)
2006年(1)
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
.