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兰州理工大学 [15]
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期刊论文 [48]
会议论文 [3]
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2020 [51]
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Chemistry [5]
Physics [2]
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Influence of lattice distortion on stacking fault energies of CoCrFeNi and Al-CoCrFeNi high entropy alloys
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2020, 卷号: 846, 页码: 10
作者:
Qiu, Shi
;
Zhang, Xue-Chun
;
Zhou, Jian
;
Cao, Shuo
;
Yu, Hui
收藏
  |  
浏览/下载:127/0
  |  
提交时间:2021/02/02
High entropy alloys
Stacking fault energy
Lattice distortion
Density functional theory
Resolving the Mechanism Complexity of Oxidative Dehydrogenation of Hydrocarbons on Nanocarbon by Microkinetic Modeling
期刊论文
ACS CATALYSIS, 2020, 卷号: 10, 期号: 23, 页码: 14006-14014
作者:
Lian, Zan
;
Si, Chaowei
;
Jan, Faheem
;
Yang, Min
;
Li, Bo
收藏
  |  
浏览/下载:90/0
  |  
提交时间:2021/03/15
oxidative dehydrogenation
carbon catalysis
microkinetic modeling
radical reaction
reaction mechanism
density functional theory
Experimental and calculation studies on the relationship between the hygroscopic behavior and lubrication properties of ionic liquids
期刊论文
Applied Surface Science, 2020, 卷号: 529
作者:
Ba, Zhaowen
;
Huang, Guowei
;
Qiao, Dan
;
Feng, Dapeng
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2022/02/17
Additives
Chlorine compounds
Corrosion
Density functional theory
Friction
Ionic liquids
Physicochemical properties
Surface analysis
Tribology
Wear resistance
Coefficients of friction
Development and applications
Film-forming abilities
Good film forming ability
Lubricating properties
Tribological performance
Tribological properties
Water absorption behavior
Experimental and calculation studies on the relationship between the hygroscopic behavior and lubrication properties of ionic liquids
期刊论文
Applied Surface Science, 2020, 卷号: 529
作者:
Ba, Zhaowen
;
Huang, Guowei
;
Qiao, Dan
;
Feng, Dapeng
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2020/11/14
Additives
Chlorine compounds
Corrosion
Density functional theory
Friction
Ionic liquids
Physicochemical properties
Surface analysis
Tribology
Wear resistance
Coefficients of friction
Development and applications
Film-forming abilities
Good film forming ability
Lubricating properties
Tribological performance
Tribological properties
Water absorption behavior
Computational Identification of a New Adsorption Site of CO(2)on the Ag (211) Surface
期刊论文
CHEMISTRYSELECT, 2020, 卷号: 5, 期号: 37, 页码: 11503-11509
作者:
Guo, Shuai
;
Li, Yao
;
Liu, Lei
;
Liu, Licheng
;
Zhang, Xiangping
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2021/03/29
Electrocatalysis
CO(2)adsorption
Silver
Density functional theory
1D porous tubular g-C3N4 capture black phosphorus quantum dots as 1D/0D metal-free photocatalysts for oxytetracycline hydrochloride degradation and hexavalent chromium reduction
期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2020, 卷号: 273, 页码: 13
作者:
Wang, Wenjun
;
Niu, Qiuya
;
Zeng, Guangming
;
Zhang, Chen
;
Huang, Danlian
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  |  
浏览/下载:36/0
  |  
提交时间:2020/08/24
BPQDs
Tubular g-C3N4
Cr(VI) reduction
Oxytetracycline hydrochloride
Density functional theory
The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
期刊论文
COMPUTER PHYSICS COMMUNICATIONS, 2020, 卷号: 254, 页码: 9
作者:
Shang, Honghui
;
Xu, Lei
;
Wu, Baodong
;
Qin, Xinming
;
Zhang, Yunquan
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2020/12/10
Density-functional theory
Hartree-Fock
Hybrid functionals
Numeric atomic orbitals
Linear scaling
MPI
Comparative study on the adsorption behaviors of O and Cl on Fe(110) surfaces with different Cr content
期刊论文
MATERIALS TODAY COMMUNICATIONS, 2020, 卷号: 24, 页码: 8
作者:
Yin, Xiaoran
;
Wang, Haitao
;
Sun, Sheng
;
Han, En-Hou
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2021/02/02
Oxygen adsorption
Cl-induced corrosion
Cr doping
Implicit solvation model
Joint density functional theory
The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation
期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2020, 页码: 8
作者:
Ali, Sajjad
;
Khan, Muhammad Baber Azam
;
Khan, Said Alam
;
Noora
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2021/02/02
acetylene hydrochlorination
defected carbon
density functional theory
metal-free catalyst
Evidence for pseudospin-chiral quartet bands in the presence of octupole correlations
期刊论文
PHYSICS LETTERS B, 2020, 卷号: 807, 页码: 6
作者:
Guo, S.
;
Petrache, C. M.
;
Mengoni, D.
;
Qiang, Y. H.
;
Wang, Y. P.
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  |  
浏览/下载:14/0
  |  
提交时间:2021/12/15
Nuclear structure
Pseudospin
Chirality
Octupole correlation
Reflection-asymmetric particle rotor model
Tilted axis cranking covariant density functional theory
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