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北京大学 [4]
湖南大学 [2]
厦门大学 [1]
江苏大学 [1]
金属研究所 [1]
化学研究所 [1]
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期刊论文 [13]
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Direct Atomic Observation of Reversible Orientation Switch in Monoatomic-Layered Gold Membrane Conducted by Dynamic Vortex
期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2022, 页码: 8
作者:
Chen, Chunjin
;
Wang, Xuelu
;
Hao, Shuhui
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2022/09/16
reversible switch
spin splitting dynamic vortex
TEM
AIMD
Generalized Hirshfeld Partitioning with Oriented and Promoted Proatoms
期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2018, 卷号: Vol.34 No.5, 页码: 514-518
作者:
Ayers,PW
;
Heidar-Zadeh,F
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/24
Hirshfeld
partitioning
Stockholder
atoms
in
molecules
Nonspherical
proatoms
Information
theory
Degenerate
ground
states
Promoted
atomic
reference
states
Electron
density
Conceptual
density
functional
theory
Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory study
期刊论文
Molecular Physics, 2018, 卷号: Vol.116 No.43654, 页码: 956-968
作者:
Deng, Youer
;
Yu, Donghai
;
Cao, Xiaofang
;
Liu, Lianghong
;
Rong, Chunying
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/12/26
The Selectivity for Sulfur Removal from Oils: An Insight from Conceptual Density Functional Theory
期刊论文
AICHE JOURNAL, 2016, 卷号: 62, 期号: 6, 页码: 2087-2100
作者:
Li, Hongping[1]
;
Zhu, Wenshuai S.[2]
;
Zhu, Siwen[3]
;
Xia, Jiexiang[4]
;
Chang, Yonghui[5]
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/12/24
selectivity
hydrodesulfurization
adsorptive desulfurization
oxidative desulfurization
extractive desulfurization
conceptual density functional theory
Shaping Single-Crystalline Trimetallic Pt-Pd-Rh Nanocrystals toward High-Efficiency C-C Splitting of Ethanol in Conversion to CO2
期刊论文
acs catalysis, 2015
Zhu, Wei
;
Ke, Jun
;
Wang, Si-Bo
;
Ren, Jie
;
Wang, Hong-Hui
;
Zhou, Zhi-You
;
Si, Rui
;
Zhang, Ya-Wen
;
Yan, Chun-Hua
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/10
trimetallic Pt-Pd-Rh nanocrystals
ethanol electro-oxidation reaction
controllable syntheses
in situ FTIR
C-C bond splitting
DFT calculations
SULFURIC-ACID-SOLUTIONS
IN-SITU FTIR
TRANSFORM INFRARED-SPECTROSCOPY
CORE-SHELL NANOPARTICLES
FUEL-CELL
OXIDIZING ETHANOL
ANODE CATALYSTS
ONLINE DEMS
TIN OXIDE
OXIDATION
Shaping Single-Crystalline Trimetallic Pt-Pd-Rh Nanocrystals toward High-Efficiency C-C Splitting of Ethanol in Conversion to CO2
期刊论文
ACS CATALYSIS, 2015, 卷号: 5, 期号: 3, 页码: 1995—2008
作者:
Zhu, W
;
Ke, J
;
Wang, SB
;
Ren, J
;
Wang, HH
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2015/12/09
SULFURIC-ACID-SOLUTIONS
IN-SITU FTIR
TRANSFORM INFRARED-SPECTROSCOPY
CORE-SHELL NANOPARTICLES
FUEL-CELL
OXIDIZING ETHANOL
ANODE CATALYSTS
ONLINE DEMS
TIN OXIDE
OXIDATION
First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2014, 卷号: 141, 期号: 24
作者:
Li, Zhendong
;
Suo, Bingbing
;
Liu, Wenjian
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2019/04/09
Resolving the nature of the reactive sites of phenylsulfinate (PhSO2-) with a single general-purpose reactivity indicator
期刊论文
computational and theoretical chemistry, 2014
Anderson, James S. M.
;
Ayers, Paul W.
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/10
Conceptual density functional theory
Fukui function
Hard/soft acid/base principle
General purpose reactivity indicator
Reactivity transition table
DENSITY-FUNCTIONAL THEORY
HARD/SOFT ACID/BASE PRINCIPLE
DESCRIBING CHEMICAL-REACTIONS
MOLECULAR ELECTROSTATIC POTENTIALS
INTERMOLECULAR ORBITAL THEORY
LOCAL HARDNESS
FUKUI FUNCTION
SOFT ACIDS
VARIATIONAL-PRINCIPLES
GLOBAL HARDNESS
First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels
期刊论文
journal of chemical physics, 2014
Li, Zhendong
;
Suo, Bingbing
;
Liu, Wenjian
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/11
CORRELATED MOLECULAR CALCULATIONS
DENSITY-FUNCTIONAL THEORY
GAUSSIAN-BASIS SETS
ENERGY DERIVATIVES
RESPONSE FUNCTIONS
WAVE-FUNCTIONS
PROGRAM PACKAGE
QUASI-ENERGY
BDF
SERS and DFT study of water on metal cathodes of silver, gold and platinum nanoparticles
期刊论文
2010
Li, Jian-Feng
;
Huang, Yi-Fan
;
Duan, Sai
;
Pang, Ran
;
Wu, De-Yin
;
吴德印
;
Ren, Bin
;
Xu, Xin
;
Tian, Zhong-Qun
;
田中群
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2011/04/26
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