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Wiley电子期刊(4)
SpringerLink电子期刊(5)
Elsevier电子期刊(8)
ACS电子期刊(12)
在“
Elsevier电子期刊
”中,
命中:
8
条,耗时:小于0.01 秒
在所有数据库中总计命中:
29
条
1.
Stacking with the unnatural DNA base 6-ethynylpyridone
作者:
Douglas J. Gibson
;
Tanja van Mourik
;
tanja.vanmourik@st-andrews.ac.uk
关键词:
Unnatural base pair
;
6-Ethynylpyridone
;
Density functional theory
;
Stacking
;
M06-2X
;
BLYP
-
D3
刊名:Chemical Physics Letters
出版年:2017
2.
Theoretical insights into M-SO bonds in transition metal-sulfur monoxide complexes [{N(SPMe
2
)
2
}
2
M(SO)] (M = Fe, Ru, Os): Assessment of density functionals and dispersion interactions
作者:
Krishna K. Pandey
;
kkpandey.schem@dauniv.ac.in" class="auth_mail" title="E-mail the corresponding author
;
k_k_pandey3@rediffmail.com" class="auth_mail" title="E-mail the corresponding author
;
Sunil K. Patidar
;
Ravi Vishwakarma
关键词:
Sulfur monoxide
;
Structure
;
Bonding
;
Noncovalent interactions
;
EDA
刊名:Polyhedron
出版年:2015
3.
Structure and bonding energy calculations of nitrosyl, thionitrosyl and selenonitrosyl complexes [(PNP)Ir(NX)]
+
(X = O, S, Se): A DFT study
作者:
Krishna K. P
;
ey
;
Pankaj Patidar
关键词:
DFT
;
Dispersion
;
Thionitrosyl
;
Selenonitrosyl
;
Iridium
;
EDA
刊名:Polyhedron
出版年:28 January, 2014
4.
Density functional theoretic studies of host-guest interaction in gas hydrates
作者:
Pradeep Kumar
;
Brijesh Kumar Mishra
;
N. Sathyamurthy
关键词:
Density functional theory
;
Gas hydrates
;
Coupled cluster singles and doubles
刊名:Computational and Theoretical Chemistry
出版年:1 February, 2014
5.
Quantum chemical studies on adsorption of CO
2
on nitrogen-containing molecular segment models of coal
作者:
Jing-Jing Mo
;
Ying Xue
;
Xiao-Qiang Liu
;
Nian-Xiang Qiu
;
Wei Chu
;
He-Ping Xie
关键词:
Coal surface model
;
Carbon dioxide
;
DFT-
D3
;
Adsorption
刊名:Surface Science
出版年:2013
6.
Analyses of supramolecular interactions present in a coordination polymer of Mn(II) with 2-picolinate and 4,4鈥?Azobis(pyridine)
作者:
Piya Seth
;
Antonio Bauz谩
;
Antonio Frontera
;
Ashutosh Ghosh
关键词:
Mn(II) picolinate complex
;
4
;
4&prime
;
-Azobis(pyridine)
;
Crystal structure
;
Supramolecular interactions
;
Theoretical calculations
刊名:Inorganic Chemistry Communications
出版年:March, 2014
7.
Adsorption of methane on carbon models of coal surface studied by the density functional theory including dispersion correction (DFT-
D3
)
作者:
Nian-Xiang Qiu
;
Ying Xue
;
Yong Guo
;
Wen-Jing Sun
;
Wei Chu
关键词:
Coal surface
;
Coronene
;
Methane
;
Adsorption
;
DFT-
D3
刊名:Computational and Theoretical Chemistry
出版年:2012
8.
The effect of density functional and dispersion interaction on structure and bonding analysis of uranium(VI) nitride complex [NU{N(CH
2
CH
2
NSiMe
3
)
3
}]: A theoretical study
作者:
Krishna K. P
;
ey
关键词:
Uranium
;
Nitride
;
Bonding
;
DFT-
D3
;
Noncovalent interactions
刊名:Inorganic Chemistry Communications
出版年:November, 2013
1
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