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科研机构
北京大学 [81]
内容类型
期刊论文 [75]
其他 [6]
发表日期
2017 [9]
2016 [10]
2015 [6]
2014 [6]
2013 [8]
2012 [7]
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专题:北京大学
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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
Toward Bi3+ Red Luminescence with No Visible Reabsorption through Manageable Energy Interaction and Crystal Defect Modulation in Single Bi3+-Doped ZnWO4 Crystal
期刊论文
CHEMISTRY OF MATERIALS, 2017
Han, Jin
;
Li, Lejing
;
Peng, Mingying
;
Huang, Bolong
;
Pan, Fengjuan
;
Kang, Fengwen
;
Li, Liyi
;
Wang, Jing
;
Lei, Bingfu
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
PARTICLE-DIAGNOSIS APPROACH
DENSITY-FUNCTIONAL THEORY
LIGHT-EMITTING-DIODES
CONVERTED WHITE LEDS
TUNABLE EMISSION
PHOSPHOR
COLOR
BAND
MN2+
EU2+
Biomimetically inspired asymmetric total synthesis of (+)-19-dehydroxyl arisandilactone A
期刊论文
Nature Communications, 2017
Han, Yi-Xin
;
Jiang, Yan-Long
;
Li, Yong
;
Yu, Hai-Xin
;
Tong, Bing-Qi
;
Niu, Zhe
;
Zhou, Shi-Jie
;
Liu, Song
;
Lan, Yu
;
Chen, Jia-Hua
;
Yang, Zhen
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2017/12/03
SCHISANDRA-ARISANENSIS
TRITERPENOIDS
ESTERS
FRUITS
FAMILY
Comparing the effects of different oxygen-containing functional groups on sulfonamides adsorption by carbon nanotubes: Experiments and theoretical calculation
期刊论文
CHEMICAL ENGINEERING JOURNAL, 2017
Wei, Jingmiao
;
Sun, Weiling
;
Pan, Weiyi
;
Yu, Xiangquan
;
Sun, Geng
;
Jiang, Hong
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
Adsorption
Sulfonamides
Carbon nanotubes
Density functional theory
MULTI-WALLED CARBON
REDUCED GRAPHENE OXIDES
CAPILLARY-ZONE-ELECTROPHORESIS
COMPETITIVE ADSORPTION
AROMATIC-COMPOUNDS
ORGANIC-COMPOUNDS
RESISTANT-BACTERIA
CU(II) ADSORPTION
ACTIVATED CARBONS
AQUEOUS-SOLUTIONS
1,3,5-三氨基-2,4,6-三硝基苯伽马辐照下变色机制
期刊论文
含能材料, 2017
敖银勇
;
陈捷
;
宋宏涛
;
刘渝
;
石建敏
;
陈洪兵
;
李久强
;
彭静
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
1,3,5-三氨基-2,4,6-三硝基苯(TATB)
密度泛函理论(DFT)
分子结构
热力学参数
变色
1,3,5-triamino-2,4,6-trinitrobenzene(TATB)
density functional theory(DFT)
molecular structure
thermodynamic parameter
colour change
Fast selective homogeneous extraction of UO22+ with carboxyl-functionalised task-specific ionic liquids
期刊论文
SCIENTIFIC REPORTS, 2017
Ao, Yinyong
;
Chen, Jian
;
Xu, Min
;
Peng, Jing
;
Huang, Wei
;
Li, Jiuqiang
;
Zhai, Maolin
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2017/12/03
ENERGY-ADJUSTED PSEUDOPOTENTIALS
SOLUBILIZING METAL-OXIDES
RARE-EARTH-ELEMENTS
SOLVENT-EXTRACTION
NITRIC-ACID
BETAINIUM BIS(TRIFLUOROMETHYLSULFONYL)IMIDE
RADIOLYTIC PRODUCTS
URANYL COMPLEXES
PHASE-BEHAVIOR
BASIS-SETS
Sediments inhibit adsorption of 17 beta-estradiol and 17 alpha-ethinylestradiol to carbon nanotubes and graphene oxide
期刊论文
ENVIRONMENTAL SCIENCE-NANO, 2017
Sun, Weiling
;
Li, Menglin
;
Zhang, Wei
;
Wei, Jingmiao
;
Chen, Ben
;
Wang, Conghe
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
DIFFERENT SIZE FRACTIONS
CARE PRODUCTS PPCPS
POROUS-MEDIA
BISPHENOL-A
SULFONAMIDES ADSORPTION
THEORETICAL CALCULATION
EMERGING CONTAMINANTS
AGGREGATION KINETICS
ORGANIC CONTAMINANTS
CU(II) ADSORPTION
First-Principles Study: Tuning the Redox Behavior of Lithium-Rich Layered Oxides by Chlorine Doping
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2017
Yan, Huijun
;
Li, Biao
;
Yu, Zhen
;
Chu, Wangsheng
;
Xia, Dingguo
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
HIGH-PRESSURE SYNTHESIS
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
LI-ION BATTERIES
CATHODE MATERIALS
ELECTROCHEMICAL PERFORMANCE
ELECTRONIC-STRUCTURE
ANIONIC REDOX
METAL-OXIDES
RECHARGEABLE BATTERIES
Dynamic evolutions of electron properties: A theoretical study for condensed-phase beta-HMX under shock loading
期刊论文
CHEMICAL PHYSICS LETTERS, 2017
He, Zheng-Hua
;
Chen, Jun
;
Wu, Qiang
;
Ji, Guang-Fu
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
DFT calculation
Shock loading
beta-HMX
Electron properties
HIGH-PRESSURE
INITIAL DECOMPOSITION
1ST-PRINCIPLES
NITROMETHANE
MECHANISM
TATB
Exact two-component relativistic energy band theory and application
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2016
Zhao, Rundong
;
Zhang, Yong
;
Xiao, Yunlong
;
Liu, Wenjian
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
PLANE-WAVE METHOD
DENSITY-FUNCTIONAL CALCULATIONS
GENERALIZED GRADIENT APPROXIMATION
POTENTIAL LCAO METHOD
ELECTRONIC-STRUCTURE
SILVER-HALIDES
CHEMISTRY
SOLIDS
MOLECULES
PRESSURES
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