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科研机构
北京大学 [16]
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期刊论文 [16]
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2017 [1]
2016 [3]
2013 [2]
2010 [1]
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内容类型:期刊论文
专题:北京大学
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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
Enhanced Adsorption of Hydroxyl- and Amino-Substituted Aromatic Chemicals to Nitrogen-Doped Multiwall Carbon Nanotubes: A Combined Batch and Theoretical Calculation Study
期刊论文
ENVIRONMENTAL SCIENCE & TECHNOLOGY, 2016
Zuo, Linzi
;
Guo, Yong
;
Li, Xiao
;
Fu, Heyun
;
Qu, Xiaolei
;
Zheng, Shourong
;
Gu, Cheng
;
Zhu, Dongqiang
;
Alvarez, Pedro J. J.
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
SURFACE MODIFICATION
ORGANIC-CHEMICALS
AQUEOUS-SOLUTIONS
ACTIVATED CARBON
WATER-VAPOR
GRAPHITE
PHENOL
MECHANISMS
MANOTUBES
CHEMISTRY
An electron injection promoted highly efficient electrocatalyst of FeNi3@GR@Fe-NiOOH for oxygen evolution and rechargeable metal-air batteries
期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2016
Wang, Xin
;
Liu, Xiangye
;
Tong, Chuan-Jia
;
Yuan, Xiaotao
;
Dong, Wujie
;
Lin, Tianquan
;
Liu, Li-Min
;
Huang, Fuqiang
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
SPECTROSCOPIC CHARACTERIZATION
RAMAN-SPECTROSCOPY
WATER
OXIDE
CATALYSTS
GRAPHENE
STORAGE
HYBRID
FILMS
Big picture of relativistic molecular quantum mechanics
期刊论文
NATIONAL SCIENCE REVIEW, 2016
Liu, Wenjian
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/04
relativistic quantum mechanics
quantum electrodynamics
relativistic Hamiltonian
electron correlation
magnetic property
DENSITY-FUNCTIONAL THEORY
COMPLEX-COORDINATE ROTATION
ORDER REGULAR APPROXIMATION
EXCITATION-ENERGIES
NMR PARAMETERS
HYLLERAAS-CI
ELECTRON
SYSTEMS
HAMILTONIANS
CHEMISTRY
Theoretical study of low-lying excited states of molecular aggregates. I. Development of linear-scaling TD-DFT
期刊论文
science china chemistry, 2013
Liu WenJian
;
Ma Jing
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/11
linear-scaling TD-DFT
from fragments to molecule
spin-orbit coupling
renormalized excitions
fragment-based solvent model
luminsescent molecular material
DENSITY-FUNCTIONAL THEORY
QUANTUM-MECHANICAL CALCULATION
EXCITATION-ENERGIES
ORBITAL METHOD
FRACTIONATION
CAPS
An Acetylene-Containing Perylene Diimide Copolymer for High Mobility n-Channel Transistor in Air
期刊论文
macromolecules, 2013
Zhao, Xingang
;
Ma, Lanchao
;
Zhang, Lei
;
Wen, Yugeng
;
Chen, Jianming
;
Shuai, Zhigang
;
Liu, Yunqi
;
Zhan, Xiaowei
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/11
FIELD-EFFECT TRANSISTORS
THIN-FILM TRANSISTORS
CONJUGATED POLYMERS
NAPHTHALENE BISIMIDE
ORGANIC ELECTRONICS
OFET APPLICATIONS
SOLAR-CELLS
TRANSPORT
SEMICONDUCTORS
DENSITY
噻唑衍生物电子光谱和二阶非线性光学性质的理论研究
期刊论文
高等学校化学学报, 2010
谭回
;
马小华
;
梁然
;
艾希成
;
孙萌涛
;
张建平
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/12
噻唑
电子吸收光谱
一阶超极化率
密度泛函理论
Thiazole
Electron absorption spectrum
First-order hyperpolarizability
Density functional theory
First-principles calculation on the conductance of ruthenium-quasi cumulene-ruthenium molecular junctions
期刊论文
frontiers of physics in china, 2009
Ning, Jing
;
Shen, Xin
;
Shen, Zi-yong
;
Zhao, Xing-yu
;
Hou, Shi-min
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/13
molecular electronic devices
density functional theory
non-equilibrium Green&apos
carbon monatomic chains
ELECTRON-TRANSPORT
DEVICES
s function
First-principles calculation on the conductance of a single 1,4-diisocyanatobenzene molecule with single-walled carbon nanotubes as the electrodes
期刊论文
journal of chemical physics, 2007
Qian, Zekan
;
Hou, Shimin
;
Ning, Jing
;
Li, Rui
;
Shen, Ziyong
;
Zhao, Xingyu
;
Xue, Zengquan
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/11
TRANSPORT
JUNCTIONS
First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction
期刊论文
nanotechnology, 2007
Ning, Jing
;
Li, Rui
;
Shen, Xin
;
Qian, Zekan
;
Hou, Shimin
;
Rocha, A. R.
;
Sanvito, S.
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/16
DENSITY-FUNCTIONAL THEORY
ELECTRON-TRANSPORT
ENERGY
FORMALISM
ORBITALS
EXCHANGE
DEVICES
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