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科研机构
北京大学 [40]
内容类型
期刊论文 [36]
其他 [4]
发表日期
2016 [2]
2015 [3]
2014 [5]
2013 [5]
2012 [2]
2011 [2]
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专题:北京大学
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Chirality recognition in concerted proton transfer process for prismatic water clusters
期刊论文
NANO RESEARCH, 2016
Wang, Bo
;
Jiang, Wanrun
;
Gao, Yang
;
Teo, Boon K.
;
Wang, Zhigang
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
water cluster
chirality
proton transfer
circular dichroism spectrum
density functional theory calculation
METAL-ORGANIC FRAMEWORKS
VIBRATIONAL CIRCULAR-DICHROISM
DENSITY FUNCTIONALS
CYCLIC WATER
AB-INITIO
ELECTRON-DENSITY
BINDING-ENERGIES
HYDROGEN-BONDS
IONIZED WATER
(H2O)(N)
High adsorption capacity of heavy metals on two-dimensional MXenes: an ab initio study with molecular dynamics simulation
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016
Guo, Xun
;
Zhang, Xitong
;
Zhao, Shijun
;
Huang, Qing
;
Xue, Jianming
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2017/12/03
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
TITANIUM CARBIDE
LEAD ADSORPTION
STORAGE
INTERCALATION
DIFFUSION
TI3ALC2
The reconstructed edges of the hexagonal BN
期刊论文
NANOSCALE, 2015
Zhao, Ruiqi
;
Gao, Junfeng
;
Liu, Zhongfan
;
Ding, Feng
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
BORON-NITRIDE NANORIBBONS
SCANNING-TUNNELING-MICROSCOPY
CHEMICAL-VAPOR-DEPOSITION
ELECTRONIC-PROPERTIES
GRAPHENE NANORIBBONS
CORRUGATED MONOLAYER
AB-INITIO
GROWTH
ENERGY
FILMS
Understanding the Microsolvation of Salts in Molecular Clusters
期刊论文
国际量子化学杂志, 2015
Liu, Cheng-Wen
;
Gao, Yi Qin
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/10
integrated tempering sampling
quantum calculation
alkali-halide ion pairs
salt-water clusters
microsolvation mechanisms
ANION PHOTOELECTRON-SPECTROSCOPY
AB-INITIO CALCULATIONS
TEMPERATURE-DEPENDENCE
AQUEOUS-SOLUTIONS
WATER CLUSTERS
SIMULATIONS
STABILITY
DYNAMICS
CHLORIDE
Exploring atomic defects in molybdenum disulphide monolayers
期刊论文
nature communications, 2015
Hong, Jinhua
;
Hu, Zhixin
;
Probert, Matt
;
Li, Kun
;
Lv, Danhui
;
Yang, Xinan
;
Gu, Lin
;
Mao, Nannan
;
Feng, Qingliang
;
Xie, Liming
;
Zhang, Jin
;
Wu, Dianzhong
;
Zhang, Zhiyong
;
Jin, Chuanhong
;
Ji, Wei
;
Zhang, Xixiang
;
Yuan, Jun
;
Zhang, Ze
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/13
FIELD-EFFECT TRANSISTORS
CHEMICAL-VAPOR-DEPOSITION
LARGE-AREA
VALLEY POLARIZATION
TRANSPORT-PROPERTIES
MOS2 TRANSISTORS
HIGH-QUALITY
GRAPHENE
MOBILITY
GROWTH
High-pressure behavior of Fe3P and the role of phosphorus in planetary cores
期刊论文
earth and planetary science letters, 2014
Gu, Tingting
;
Fei, Yingwei
;
Wu, Xiang
;
Qin, Shan
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/10
iron phosphides
schreibersite
first-principles calculation
phase transitions
planetary cores
high-pressure
EARTHS INNER-CORE
CRYSTAL-STRUCTURE
AB-INITIO
PHASE-RELATIONS
IRON
STATE
DIFFRACTION
CHONDRITES
TRANSITION
METEORITE
Localization of Molecular Orbitals: From Fragments to Molecule
期刊论文
accounts of chemical research, 2014
Li, Zhendong
;
Li, Hongyang
;
Suo, Bingbing
;
Liu, Wenjian
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/16
HARTREE-FOCK ORBITALS
BASIS-SETS
AB-INITIO
ELONGATION METHOD
WAVE-FUNCTIONS
ENERGY
OPTIMIZATION
MATRICES
BLOCK
Syntheses and properties of a family of new compounds RE3Sb3Co2O14 (RE=La, Pr, Nd, Sm-Ho) with an ordered pyrochlore structure
期刊论文
journal of solid state chemistry, 2014
Li, Kuo
;
Hu, Yufei
;
Wang, Yingxia
;
Kamiyama, Takashi
;
Wang, Bingwu
;
Li, Zhaofei
;
Lin, Jianhua
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/10
Pyrochlore
Kagome
Rare earth
Neutron diffraction
FRUSTRATED MAGNETS
SOLID-SOLUTION
RARE-EARTH
ZIRCONOLITE
ZIRKELITE
DISORDER
PHASES
OXIDES
ZR
CO
Effect of H2O on the hydrolysis of UF6 in the gas phase
期刊论文
分子结构杂志, 2014
Hu, Shao-Wen
;
Lin, Hao
;
Wang, Xiang-Yun
;
Chu, Tai-Wei
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/10
Uranium hexafluoride
Hydrolysis
Relativistic density functional theory calculation
Water catalysis mechanism
URANIUM HEXAFLUORIDE
AB-INITIO
THEORETICAL MECHANISM
THERMODYNAMICS
WATER
ATMOSPHERE
PARTICLES
CHEMISTRY
DFT
Investigation on random charging/discharging of single oxide trap in SiO2: An ab-initio study
其他
2014-01-01
Ji, Jingwei
;
Wang, Runsheng
;
Qiu, Yingxin
;
Huang, Ru
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/13
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