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大连化学物理研究所 [6]
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期刊论文 [24]
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浏览/检索结果:
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Probing the Hydrogen Bonding in Microsolvated Clusters of Au-1,2(-)(Solv)(n) (Solv = C2H5OH, n-C3H7OH; n=1-3 for Au-; n=1 for Au-2(-))
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 27, 页码: 5590-5598
作者:
Wang, YT
;
Han, CC
;
Fei, ZJ
;
Dong, CW
;
Liu, HT
收藏
  |  
浏览/下载:42/0
  |  
提交时间:2021/09/06
QUADRATIC CONFIGURATION-INTERACTION
GENERALIZED GRADIENT APPROXIMATION
VAPOR-PHASE HYDROCHLORINATION
CATALYTIC-ACTIVITY
CO OXIDATION
PHOTOELECTRON-SPECTROSCOPY
DENSITY FUNCTIONALS
AEROBIC OXIDATION
CARBON-DIOXIDE
BASIS-SETS
Probing the Low-Lying Electronic States of Cyclobutanetetraone (C4O4) and Its Radical Anion: A Low-Temperature Anion Photoelectron Spectroscopic Approach
期刊论文
journal of physical chemistry letters, 2012, 卷号: 3, 期号: 3, 页码: 304-308
作者:
Guo, Jin-Chang
;
Hou, Gao-Lei
;
Li, Si-Dian
;
Wang, Xue-Bin
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  |  
浏览/下载:7/0
  |  
提交时间:2015/11/13
Theoretical Determination of Lowest Structures of All-Metal Aromatic Clusters M4L2 (M = Al, Ga, In, Tl; L = Li, Na, K, Rb, Cs)
期刊论文
International Journal of Quantum Chemistry, 2010, 卷号: 110, 期号: 5, 页码: 1127-1135
C. Y. Mang, C. P. Liu and K. C. Wu
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浏览/下载:36/0
  |  
提交时间:2012/11/02
all-metal aromatic cluster
lowest isomer
MP2
density functional
theory
coupled cluster method
quadratic configuration-interaction
compact effective potentials
set
model chemistry
exponent basis-sets
correlation-energy
atoms
molecules
density
approximation
efficient
Local configuration interaction single excitation approach: Application to singlet and triplet excited states structure for conjugated chains
期刊论文
SYNTHETIC METALS, 2008, 卷号: 158, 期号: 8-9, 页码: 330-335
作者:
Li, Qingxu
;
Li, Qikai
;
Shuai, Zhigang
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  |  
浏览/下载:11/0
  |  
提交时间:2019/04/09
Local Configuration Interaction
Excited States Structure
Conjugated Polymers
Singlet And Triplet Splittings
Local configuration interaction single excitation approach: Application to singlet and triplet excited states structure for conjugated chains
期刊论文
SYNTHETIC METALS, 2008, 卷号: 158, 期号: 8-9, 页码: 330
Li, QX
;
Li, QK
;
Shuai, ZG
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  |  
浏览/下载:18/0
  |  
提交时间:2013/09/18
COUPLED-CLUSTER THEORY
SYMMETRY-ADAPTED-CLUSTER
WAVE-FUNCTION
ELECTRON CORRELATION
ORBITAL THEORY
OPEN-SHELL
LARGE MOLECULES
EXPANSION
POLYMERS
DENSITY
Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective
期刊论文
journal of chemical physics, 2008
Lu, Haigang
;
Wang, Yuekui
;
Wu, Yanbo
;
Yang, Pin
;
Li, Lemin
;
Li, Sidian
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  |  
浏览/下载:2/0
  |  
提交时间:2015/11/12
QUADRATIC CONFIGURATION-INTERACTION
RADIAL-DISTRIBUTION FUNCTIONS
COUPLED-CLUSTER SINGLES
COMPUTER-SIMULATIONS
DYNAMICS
DENSITY
TEMPERATURES
ENERGIES
BEHAVIOR
MODEL
Theoretical studies on the reaction mechanism of palladium(0)-catalyzed addition of thiocyanates to alkynes
期刊论文
dalton transactions, 2008, 期号: 29, 页码: 3879-3888
Wang MY
;
Cheng L
;
Wu ZJ
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  |  
浏览/下载:168/31
  |  
提交时间:2010/04/14
TRANSITION-METAL-COMPLEXES
AB-INITIO MO/MP4
HIGHLY REGIOSELECTIVE CYANOTHIOLATION
QUADRATIC CONFIGURATION-INTERACTION
PALLADIUM-CATALYZED REACTIONS
COUPLED-CLUSTER SINGLES
SE BOND ADDITION
C-C BONDS
OXIDATIVE ADDITION
SIGMA-BOND
Two-photon absorption properties of iron(II) and ruthenium(II) trischelate complexes of 2,2 ': 4,4 '': 4 ',4 '''-quaterpyridinium ligands
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 卷号: 111, 期号: 3, 页码: 472-478
作者:
Coe, Benjamin J.
;
Samoc, Marek
;
Samoc, Anna
;
Zhu, Lingyun
;
Yi, Yuanping
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  |  
浏览/下载:9/0
  |  
提交时间:2019/04/09
A theoretical study of the mechanism and kinetics of F+N-3 reactions
期刊论文
chemphyschem, 2006, 卷号: 7, 期号: 8, 页码: 1786-1794
作者:
Ma, Haitao
;
Liu, Xiaojun
;
Bian, Wensheng
;
Meng, Lingpeng
;
Zheng, Shijun
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  |  
浏览/下载:14/0
  |  
提交时间:2015/11/11
ab initio calculations
minimum energy crossing point
potential energy surfaces
rate constants
reaction mechanisms
A global 12-dimensional ab initio potential energy surface and dynamical studies for the SiH4+H -> SiH3+H-2 reaction
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2006, 卷号: 124, 期号: 23
作者:
Wang, MH
;
Sun, XM
;
Bian, WS
;
Cai, ZT
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  |  
浏览/下载:11/0
  |  
提交时间:2019/04/09
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