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CNKI学位论文(13)
知网期刊论文(13)
在“
Elsevier电子期刊
”中,
命中:
25
条,耗时:小于0.01 秒
在所有数据库中总计命中:
26
条
1.
Towards band gap engineering in skutterudites: The role of X
4
rings geometry in CoSb
3
-RhSb
3
system
作者:
Andrzej Koleżyński
;
andrzej.kolezynski@agh.edu.pl" class="auth_mail" title="E-mail the corresponding author
;
Wojciech Szczypka
关键词:
Skutterudites
;
WIEN2k DFT calculations
;
Electronic structure
;
Bader
's
QTAiM
analysis
刊名:Journal of Alloys and Compounds
出版年:2017
2.
A
QTAIM
topological
analysis
of the P3HT-PCBM dimer
作者:
Juan I. Rodrí
;
guez
a
;
juan@esfm.ipn.mx" class="auth_mail" title="E-mail the corresponding author
;
jirodriguezh@ipn.mx" class="auth_mail" title="E-mail the corresponding author
;
Ché
;
rif F. Matta
b
;
Emilbus A. Uribe
c
;
Andreas W. Gö
;
tz
d
;
F.L. Castillo-Alvarado
a
;
Bertha Molina-Brito
e
关键词:
Photovoltaic cells
;
Weak bonding interactions
;
Hydrogen bonding
;
Topological
analysis
of the electron density
;
Bader
's quantum theory of atoms in molecule (
QTAIM
)
刊名:Chemical Physics Letters
出版年:2016
3.
Regioselectivity of third-row maingroup dicarbides, C
2
X (X = K-Br) for CO interaction: Fukui function and topological analyses
作者:
Saroj K. Parida
a
;
Sridhar Sahu
a
;
sridharsahu@gmail.com" class="auth_mail" title="E-mail the corresponding author
;
Sagar Sharma
b
;
1
关键词:
Main-row group dicarbides
;
Regioselectivity
;
Density functional theory
;
Fukui function
;
QTAIM
刊名:Chemical Physics Letters
出版年:2016
4.
Covellite CuS as a matrix for “invisible” gold: X-ray spectroscopic study of the chemical state of Cu and Au in synthetic minerals
作者:
Boris R. Tagirov
a
;
tagir@igem.ru" class="auth_mail" title="E-mail the corresponding author
;
Alexander L. Trigub
b
;
g
;
a
;
Kristina O. Kvashnina
c
;
h
;
Andrey A. Shiryaev
d
;
a
;
Dmitriy A. Chareev
e
;
f
;
a
;
Maximilian S. Nickolsky
a
;
Vera D. Abramova
a
;
Elena V. Kovalchuk
a
关键词:
&ldquo
;
Invisible&rdquo
;
gold
;
Sulfide ore
;
Covellite
;
X-ray absorption spectroscopy
刊名:Geochimica et Cosmochimica Acta
出版年:2016
5.
DFT and
QTAIM
studies on structure and stability of beryllium doped gold clusters
作者:
Debajyoti Bhattacharjee
;
Bhupesh Kr. Mishra
;
Arup Kr. Chakrabartty
;
Ramesh Ch. Deka
;
ramesh@tezu.ernet.in" class="auth_mail
关键词:
Au&ndash
;
Be clusters
;
Density functional theory
;
QTAIM
;
Bond critical point
刊名:Computational and Theoretical Chemistry
出版年:15 April, 2014
6.
Critic2: A program for real-space
analysis
of quantum chemical interactions in solids
作者:
A. Otero-de-la-Roza
;
Erin R. Johnson
;
V铆ctor Lua帽a
关键词:
Quantum Theory of Atoms in Molecules (
QTAIM
)
;
Quantum Chemical Topology (QCT)
;
Non-covalent interactions (NCI) index
;
Atomic charges
;
Electron density
刊名:Computer Physics Communications
出版年:March, 2014
7.
Synthesis, molecular structure, multiple interactions and chemical reactivity
analysis
of a novel ethyl 2-cyano-3-[5-(hydrazinooxalyl-hydrazonomethyl)-1H-pyrrol-2-yl]-acrylate and its dimer: A combined experimental and theoretical (DFT and
QTAIM
) approach
作者:
R.N. Singh
;
rnsvk.chemistry@gmail.com
;
Amit Kumar
;
R.K. Tiwari
;
Poonam Rawat
关键词:
TD-DFT
;
NBO
analysis
;
Multiple interactions
;
QTAIM
analysis
;
Reactivity descriptor
刊名:Journal of Molecular Structure
出版年:2013
8.
Some new reaction pathways for the formation of cytosine in interstellar space - A quantum chemical study
作者:
V.P. Gupta
;
vpgpt1@gmail.com
;
vpgpt1@yahoo.co.in
;
Poonam Tandon
poonam_tandon@hotmail.com
;
Priti Mishra
pritimishra60@gmail.com
关键词:
Cytosine
;
Interstellar space
;
Reaction mechanism
;
Density functional theory
;
Chemical reactivity
;
QTAIM
刊名:Advances in Space Research
出版年:2013
9.
The structure and bonding properties of chosen phenyl ladder-like silsesquioxane clusters
作者:
Andrzej Kole?y¨½ski
a
;
andrzej.kolezynski@agh.edu.pl
;
Witold Jastrz?bski
a
;
Wojciech Szczypka
a
;
Anna Kowalewska
b
;
Maria Nowacka
b
;
Maciej Sitarz
a
关键词:
Ladder-like structured poly(phenyl silsesquioxane)s
;
Gaussian DFT calculations
;
Bader
&rsquo
;
s
QTAiM
analysis
;
Bond Valence Method
analysis
;
IR-spectra
刊名:Journal of Molecular Structure
出版年:2013
10.
DFT and
QTAIM
study of the tetra-tert-butyltetraoxa[8]circulene regioisomers structure
作者:
Gleb V. Baryshnikov
;
Boris F. Minaev
;
Valentina A. Minaeva
;
Alina T. Baryshnikova
;
Michael Pittelkow
关键词:
Tetraoxa[8]circulene
;
Density functional theory
;
Bader
method
;
Hydrogen bond
;
Critical point
;
Binding energy
刊名:Journal of Molecular Structure
出版年:2012
1
2
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