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科研机构
北京大学 [435]
内容类型
期刊论文 [412]
其他 [22]
会议论文 [1]
发表日期
2017 [44]
2016 [42]
2015 [43]
2014 [33]
2013 [30]
2012 [36]
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专题:北京大学
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Pressure-induced structural and spin transitions of Fe3S4
期刊论文
SCIENTIFIC REPORTS, 2017
Huang, Shengxuan
;
Kang, Duan
;
Wu, Xiang
;
Niu, Jingjing
;
Qin, Shan
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
AUGMENTED-WAVE METHOD
GREIGITE FE3S4
MAGNETIC-PROPERTIES
CRYSTAL-STRUCTURE
FE3O4
COMPRESSIBILITY
TEMPERATURES
POLYMORPHS
STABILITY
SPECTRA
K2O及其类似氧化物的第一性原理计算
期刊论文
科技通报, 2017
聂淑芳
;
苏星瑶
;
王洋
;
姜源
;
吴圣
;
赵习
;
蒋启财
收藏
  |  
浏览/下载:56/0
  |  
提交时间:2017/12/03
密度泛函理论
立方结构氧化物
状态方程
机械性质
density functional theory
cubic structural oxides
equation of state
mechanical properties
Steering Surface Reaction at Specific Sites with Self-Assembly Strategy
期刊论文
ACS NANO, 2017
Zhou, Xiong
;
Bebensee, Fabian
;
Yang, Mingmei
;
Bebensee, Regine
;
Cheng, Fang
;
He, Yang
;
Shen, Qian
;
Shang, Jian
;
Liu, Zhirong
;
Besenbacher, Flemming
;
Linderoth, Trolle R.
;
Wu, Kai
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2017/12/03
steering surface reaction
self-assembly strategy
active site
Ullmann coupling
scanning tunneling microscopy
ULLMANN COUPLING REACTION
SCANNING TUNNELING MICROSCOPE
DENSITY-FUNCTIONAL THEORY
AUGMENTED-WAVE METHOD
GRAPHENE NANORIBBONS
HYBRID CHAINS
C-C
HALOGEN
NANOARCHITECTURES
POLYMERIZATION
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
In Situ Electron Driven Carbon Nanopillar-Fullerene Transformation through Cr Atom Mediation
期刊论文
NANO LETTERS, 2017
Zhao, Liang
;
Ta, Huy Q.
;
Dianat, Arezoo
;
Soni, Akash
;
Fediai, Artem
;
Yin, Wajian
;
Gemming, Thomas
;
Trzebicka, Barbara
;
Cuniberti, Gianaurelio
;
Liu, Zhongfan
;
Bachmatiuk, Alicja
;
Rummeli, Mark H.
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
In situ TEM
pillared graphene
Cr atoms
carbon nanotube
dynamic transformations
SPACE GAUSSIAN PSEUDOPOTENTIALS
C-60 INTERCALATED GRAPHITE
PILLARED GRAPHENE
IRRADIATION
NANOTUBES
PEAPODS
DIAMOND
NANOSTRUCTURES
DYNAMICS
ONIONS
Oxime-Based and Catalyst-Free Dynamic Covalent Polyurethanes
期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2017
Liu, Wen-Xing
;
Zhang, Chi
;
Zhang, Huan
;
Zhao, Ning
;
Yu, Zhi-Xiang
;
Xu, Jian
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
CROSS-LINKED POLYMERS
BLOCKED ISOCYANATES
PHENYL ISOCYANATE
CLICK CHEMISTRY
NETWORKS
BONDS
TEMPERATURE
MECHANISM
SYSTEMS
PERFORMANCE
Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2017
Suo, Bingbing
;
Shen, Kaiyuan
;
Li, Zhendong
;
Liu, Wenjian
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2017/12/03
DENSITY-FUNCTIONAL THEORY
MULTIREFERENCE PERTURBATION-THEORY
GAUSSIAN-BASIS SETS
GENERALIZED-GRADIENT-APPROXIMATION
CORRELATED MOLECULAR CALCULATIONS
CONFIGURATION-INTERACTION METHOD
POTENTIAL-ENERGY SURFACES
MODEL-SPACE COEFFICIENTS
COUPLED-CLUSTER METHOD
ANO BASIS-SETS
Synthesis of Quinoline Derivatives via Cu-Catalyzed Cascade Annulation of Heterocumulenes, Alkynes, and Diaryliodonium Salts
期刊论文
ORGANIC LETTERS, 2017
Chi, Yen
;
Yan, Haihan
;
Zhang, Wen-Xiong
;
Xi, Zhenfeng
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
MULTIPLY SUBSTITUTED QUINOLINES
CONTROLLED SELECTIVE SYNTHESIS
2+2+2 CYCLOADDITION REACTIONS
KHAND-TYPE REACTION
ONE-POT SYNTHESIS
QUINAZOLINE DERIVATIVES
ENYNE-CARBODIIMIDES
H BONDS
N-H
CONSTRUCTION
Strong Adlayer-Substrate Interactions "Break" the Patching Growth of h-BN onto Graphene on Re(0001)
期刊论文
ACS NANO, 2017
Qi, Yue
;
Han, Nannan
;
Li, Yuanchang
;
Zhang, Zhepeng
;
Zhou, Xiebo
;
Deng, Bing
;
Li, Qiucheng
;
Liu, Mengxi
;
Zhao, Jijun
;
Liu, Zhongfan
;
Zhang, Yanfeng
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2017/12/03
graphene and hexagonal boron nitride heterostructures
ultra-high-vacuum scanning tunneling microscopy/spectroscopy
preferable nucleation
edges of Re steps and graphene domains
HEXAGONAL BORON-NITRIDE
DER-WAALS HETEROSTRUCTURES
CHEMICAL-VAPOR-DEPOSITION
LIGHT-EMITTING-DIODES
INPLANE HETEROSTRUCTURES
ELECTRONIC-PROPERTIES
MOLYBDENUM-DISULFIDE
ATOMIC LAYERS
INTERFACE
BOUNDARY
Band gaps and photocurrent responses of two novel alkaline earth metal(II) complexes based on 4,5-di(4'-carboxylphenyl)benzene
期刊论文
JOURNAL OF SOLID STATE CHEMISTRY, 2017
Meng, Jiang Ping
;
Yan, Zhi Shuo
;
Long, Ji Ying
;
Gong, Yun
;
Lin, Jian Hua
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2017/12/03
Band structure
Photocurrent
Electrochemistry
X-ray crystallography
Complex
ORGANIC FRAMEWORKS
COORDINATION POLYMERS
FUNCTIONAL-PROPERTIES
ENERGY-PRODUCTION
ROOM-TEMPERATURE
ANIONS
PHOTOLUMINESCENCE
2,2&apos
RECOGNITION
CHEMISTRY
-BIPYRIDINE
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