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科研机构
北京大学 [8]
上海应用物理研究所 [7]
安徽大学 [1]
内容类型
期刊论文 [16]
发表日期
2017 [16]
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On the shuttling mechanism of a chlorine atom in a chloroaluminum phthalocyanine based molecular switch
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017
Song, Huanjun
;
Fu, Cenfeng
;
Li, Na
;
Zhu, Hao
;
Peng, Zhantao
;
Zhao, Wenhui
;
Dai, Jingxin
;
Xing, Lingbo
;
Huang, Zhichao
;
Chen, Wei
;
Wang, Yongfeng
;
Yang, Jinlong
;
Wu, Kai
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2017/12/03
SCANNING-TUNNELING-MICROSCOPY
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
SINGLE-MOLECULE
ADSORBED PHTHALOCYANINE
CYCLIC CARBONATES
BASIS-SET
CONDUCTANCE
MANIPULATION
ADSORPTION
Anisotropic carrier mobility in two-dimensional materials with tilted Dirac cones: theory and application
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017
Cheng, Ting
;
Lang, Haifeng
;
Li, Zhenzhu
;
Liu, Zhongfan
;
Liu, Zhirong
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2017/12/03
TOTAL-ENERGY CALCULATIONS
PROMISING ANODE MATERIAL
WAVE BASIS-SET
METALLO-BOROPHENES
ION BATTERIES
GRAPHENE
SEMICONDUCTORS
MONOLAYER
TRANSPORT
GRAPHYNE
Effects of Iron Doping on the Physical Properties of Quaternary Ferromagnetic Sulfide: Ba2Fe0.6V1.4S6
期刊论文
INORGANIC CHEMISTRY, 2017
Bu, Kejun
;
He, Jianqiao
;
Lai, Xiafang
;
Song, Changsheng
;
Wang, Dong
;
Xu, JiJian
;
Wang, Sishun
;
Huang, Fuqiang
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
TRANSITION-METAL CHALCOGENIDES
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
THERMOELECTRIC-MATERIALS
CRYSTAL-STRUCTURES
VANADIUM SULFIDES
BAVS3
SUPERCONDUCTIVITY
OXIDATION
SPIN
Movement of Dirac points and band gaps in graphyne under rotating strain
期刊论文
NANO RESEARCH, 2017
Li, Zhenzhu
;
Liu, Zhongfan
;
Liu, Zhirong
收藏
  |  
浏览/下载:56/0
  |  
提交时间:2017/12/03
graphene
graphyne
Dirac point
band gap
first-principles
strain effect
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
GRAPHDIYNE NANOARCHITECTURES
THEORETICAL PREDICTIONS
MECHANICAL-PROPERTIES
CARBON ALLOTROPE
GRAPHENE
NANORIBBONS
TRANSITION
Thickness-Dependent Adsorption of Melamine on Cu/Au(111) Films
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2017
Wang, Li
;
Li, Pai
;
Shi, Hexia
;
Li, Zhenyu
;
Wu, Kai
;
Shao, Xiang
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
SCANNING-TUNNELING-MICROSCOPY
ORGANIC COORDINATION NETWORKS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
AU(111) SURFACE
CU ADLAYERS
BASIS-SET
METAL
ALLOY
GROWTH
Low-temperature hydrogen production from water and methanol using Pt/alpha-MoC catalysts
期刊论文
NATURE, 2017
Lin, Lili
;
Zhou, Wu
;
Gao, Rui
;
Yao, Siyu
;
Zhang, Xiao
;
Xu, Wenqian
;
Zheng, Shijian
;
Jiang, Zheng
;
Yu, Qiaolin
;
Li, Yong-Wang
;
Shi, Chuan
;
Wen, Xiao-Dong
;
Ma, Ding
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
MOLYBDENUM CARBIDE CATALYSTS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
GAS SHIFT
CARBON-DIOXIDE
SINGLE-ATOM
FUEL-CELLS
BASIS-SET
STEAM
HYDROCARBONS
Enhanced CO2 electroreduction on armchair graphene nanoribbons edge-decorated with copper
期刊论文
纳米研究(英文版), 2017
Guizhi Zhu
;
Yawei Li
;
Haibin Su
;
Siew Hwa Chan
;
Qiang Sun
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
carbon dioxide
density functional calculations
edge effects
electrocatalysis
graphene nanoribbons
carbon dioxide
density functional calculations
edge effects
electrocatalysis
graphene nanoribbons
PLANAR TETRACOORDINATE CARBON
DENSITY-FUNCTIONAL THEORY
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
ELECTROCHEMICAL REDUCTION
HYDROGEN STORAGE
ELECTRODES
CU
NANOPARTICLES
ETHYLENE
Cr0.5Nb24.5O62 Nanowires with High Electronic Conductivity for High-Rate and Long-Life Lithium-Ion Storage
期刊论文
ACS NANO, 2017
Yang, Chao
;
Yu, Shu
;
Lin, Chunfu
;
Lv, Fan
;
Wu, Shunqing
;
Yang, Yong
;
Wang, Wei
;
Zhu, Zi-Zhong
;
Li, Jianbao
;
Wang, Ning
;
Guo, Shaojun
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2017/12/03
Cr0.5Nb24.5O62 material
nanowire
lithium-ion battery
electrical property
electrochemical property
TOTAL-ENERGY CALCULATIONS
HIGH-PERFORMANCE ANODE
WAVE BASIS-SET
HIGH-POWER
TINB2O7 ANODE
BATTERIES
TI2NB10O29
FRAMEWORK
CAPACITY
Iced photochemical reduction to synthesize atomically dispersed metals by suppressing nanocrystal growth
期刊论文
NATURE COMMUNICATIONS, 2017, 卷号: 8, 期号: -, 页码: -
作者:
Wei, HH
;
Huang, K
;
Wang, D
;
Zhang, RY
;
Ge, BH
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2018/08/30
Total-energy Calculations
Single-atom Catalysis
Wave Basis-set
Oxidation-state
Co Oxidation
Hydrogen Evolution
Sites
Nanoparticles
Activation
Microscopy
First-principles study of noble gas stability in ThO2
期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2017, 卷号: 490, 期号: -, 页码: 181-187
作者:
Shao, K
;
Han, H
;
Zhang, W
;
Wang, H
;
Wang, CY
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2018/08/30
Generalized Gradient Approximation
Initio Molecular-dynamics
Total-energy Calculations
Wave Basis-set
Fission-products
Inert Matrix
Uo2
Behavior
Uranium
Helium
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