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Effect of pressure-induced structural phase transition on electronic and optical properties of perovskite CH3NH3PbI3
期刊论文
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2019, 卷号: 96, 页码: 59-65
作者:
Jiang, Haiyan
;
Xue, Hongtao
;
Wang, Lifu
;
Tang, Fuling
;
Si, Fengjuan
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2019/11/15
Perovskite CH3NH3PbI3
First-principles calculation
Pressure
Phase transition
Electronic and optical properties
Supramolecular topology design of silver(I) and copper(II) coordination polymers through a new semi-rigid sulfonyl ligand with different anion templates
期刊论文
DALTON TRANSACTIONS, 2019, 卷号: 48, 期号: 20, 页码: 6730-6737
作者:
Qi, Zhaoxian
;
Zhao, Li
;
Li, Zhiwen
;
Tian, Shanli
;
Xiao, Qian
收藏
  |  
浏览/下载:63/0
  |  
提交时间:2019/12/02
Structural, vibrational, and thermodynamic properties of gamma-Na2TiO3: First-principles and experimental studies
期刊论文
CERAMICS INTERNATIONAL, 2018, 卷号: 44, 期号: 2, 页码: 2065-2073
作者:
Meng, Fancheng
;
Liu, Yahui
;
Wang, Lina
;
Chen, Desheng
;
Zhao, Hongxin
收藏
  |  
浏览/下载:38/0
  |  
提交时间:2018/01/19
Na2tio3
First-principles Calculation
Vibrational Spectra
Thermodynamic Properties
Gas separation by ionic liquids: A theoretical study
期刊论文
CHEMICAL ENGINEERING SCIENCE, 2018, 卷号: 189, 页码: 43, 55
作者:
Zhao, YS
;
Pan, MG
;
Kang, XJ
;
Tu, WH
;
Gao, HS
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  |  
浏览/下载:36/0
  |  
提交时间:2018/12/29
Ionic liquids
HYDROGEN-BONDS
Gas separation
AB-INITIO
CO2 capture
ENERGY DECOMPOSITION
Mechanism
CO2
Hydrogen bond
ABSORPTION
COMPLEXES
MOLECULES
DENSITIES
DATABASE
CAPTURE
Metal-metal multiple bond in low-valent diuranium porphyrazines and its correlation with metal oxidation state: a relativistic dft study
期刊论文
Computational and theoretical chemistry, 2017, 卷号: 1108, 页码: 29-39
作者:
Qu, Ning
;
Su, Dong-Mei
;
Wu, Qun-Yan
;
Shi, Wei-Qun
;
Pan, Qing-Jiang
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  |  
浏览/下载:22/0
  |  
提交时间:2019/04/23
Diuranium diporphyrazine
Metal-metal multiple bond
Electronic structures
Qtaim
Relativistic dft
Metal-metal multiple bond in low-valent diuranium porphyrazines and its correlation with metal oxidation state: A relativistic DFT study
期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017, 卷号: 1108, 页码: 29-39
作者:
Qu, N
;
Su, DM
;
Wu QY(吴群燕)
;
Shi WQ(石伟群)
;
Wu, QY
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  |  
浏览/下载:24/0
  |  
提交时间:2019/08/27
Diuranium diporphyrazine
Metal-metal multiple bond
Electronic structures
QTAIM
Relativistic DFT
Effects of alloying substitutions on the anti-disproportionation behavior of ZrCo alloy
期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2017, 卷号: 42, 期号: 24, 页码: 15782-15789
作者:
Yang, G
;
Liu, WG
;
Han, XB
;
Han, H
;
Qian, Y
收藏
  |  
浏览/下载:28/0
  |  
提交时间:2018/08/30
Hydrogen-induced Disproportionation
Zirconium-cobalt
Storage Properties
Tritium Storage
Intermetallic Compound
Thermal-stability
System
Ni
1st-principles
Mechanism
Periodicity and Covalency of [MX2](-) (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes
期刊论文
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2016, 期号: 9, 页码: 1395—1404
作者:
Xu, CQ
;
Xiong, XG
;
Li, WL
;
Li, J
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2016/09/12
TRANSITION-METAL-COMPLEXES
NATURAL RESONANCE THEORY
ELECTRONIC-STRUCTURE
BASIS-SETS
POPULATION ANALYSIS
GOLD NANOPARTICLES
SUPERHEAVY ELEMENT
ORGANIC-REACTIONS
CHEMICAL VALENCE
OXIDATION-STATES
Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) as halogen bond acceptors
期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2015
Cheng, Na
;
Liu, Yongjun
;
Zhang, Changqiao
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/06/14
Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) as halogen bond acceptors
期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2015
Cheng, Na
;
Liu, Yongjun
;
Zhang, Changqiao
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/07/05
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