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科研机构
武汉理工大学 [43]
内容类型
期刊论文 [42]
会议论文 [1]
发表日期
2019 [3]
2018 [13]
2017 [8]
2016 [2]
2015 [7]
2014 [4]
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专题:武汉理工大学
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Understanding the zinc incorporation into silicate clinker during waste co-disposal of cement kiln: A density functional theory study
期刊论文
Journal of Cleaner Production, 2019, 卷号: 232, 页码: 329-336
作者:
Tao, Yong
;
Li, Neng
;
Zhang, Wenqin*
;
Wang, Fazhou*
;
Hu, Shuguang
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2019/12/04
Silicate clinker
Zinc doping
Crystal stability
Density functional theory
Adsorption of CO2, O-2, NO and CO on s-triazine-based g-C3N4 surface
期刊论文
CATALYSIS TODAY, 2019, 卷号: 335, 页码: 117-127
作者:
Zhu, Bicheng
;
Wageh, S.
;
Al-Ghamdi, Ahmed A.*
;
Yang, Shuibin*
;
Tian, Zhengfang
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/04
g-C3N4
Density functional theory
Adsorption
Dramatically reduced lattice thermal conductivity of Mg 2 Si thermoelectric material from nanotwinning
期刊论文
Acta Materialia, 2019, 卷号: 169, 页码: 9-14
作者:
Li, Guodong
;
He, Jiangang
;
An, Qi
;
Morozov, Sergey I.
;
Hao, Shigiang
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2019/12/04
Density functional theory
Mg 2 Si thermoelectric material
Nanotwinning
Thermal conductivity
Antiplatelet activity, molecular docking and QSAR study of novel N′-arylmethylidene-3-methyl-1-phenyl-6-p-chlorophenyl-1H-pyrazolo[3,4-b] pyridine-4-carbohydrazides
期刊论文
Medicinal Chemistry Research, 2018, 卷号: 27, 期号: 2, 页码: 388-405
作者:
Ramzan, Ayesha
;
Siddiqui, Sara
;
Irfan, Ahmad
;
Al-Sehemi, Abdullah G.
;
Ahmad, Aftab
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/04
Acyl Hydrazone
Density Functional Theory
Electrostatic Potential̇
Physiochemical Properties
Graphene-Based Nanocomposites for Efficient Photocatalytic Hydrogen Evolution: Insight into the Interface toward Separation of Photogenerated Charges
期刊论文
ACS Applied Materials and Interfaces, 2018, 卷号: 10, 期号: 50, 页码: 43760-43767
作者:
Li, Yuan
;
Wang, Xiaoyang
;
Gong, Jie
;
Xie, Yahong
;
Wu, Xiaoyong*
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/12/04
SrTiO3
density functional theory study
electron screening effect
photocatalytic hydrogen evolution
rGO-based heterogeneous photocatalysts
separation of photogenerated charges
Ab Initio Simulation Explains the Enhancement of Catalytic Oxygen Evolution on CaMnO3
期刊论文
ACS Catalysis, 2018, 卷号: 8, 期号: 3, 页码: 2218-2224
作者:
Qiu, Tian
;
Tu, Bingtian
;
Saldana-Greco, Diomedes
;
Rappe, Andrew M.*
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/12/04
aqueous surface phase diagram
calcium manganite
density functional theory
electrocatalysis
oxygen evolution
A fundamental DFT study of chalcopyrite surface evolution due to impurity divalent ions during leaching process
期刊论文
Minerals Engineering, 2018, 卷号: 121, 页码: 205-211
作者:
Li, Yubiao*
;
Wei, Zhenlun
;
Xiao, Qing
;
Gao, Huimin
;
Song, Shaoxian
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2019/12/04
Chalcopyrite
Surface
Passivation layer
Divalent ions
Density functional theory
Synergistic coupling of lamellar MoSe2 and SnO2 nanoparticles via chemical bonding at interface for stable and high-power sodium-ion capacitors
期刊论文
Chemical Engineering Journal, 2018, 卷号: 354, 页码: 1164-1173
作者:
Zhao, Xu
;
Zhao, Yundong
;
Liu, Zihang
;
Yang, Ying
;
Sui, Jiehe
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/04
Density functional theory calculations
Hybrid sodium ion capacitors
Pseudocapacitive charge storages
Sodium ion batteries
Incorporating spin-orbit effects into surface hopping dynamics using the diagonal representation: a linear-response time-dependent density functional theory implementation with applications to 2-thiouracil.
期刊论文
Physical Chemistry Chemical Physics, 2018, 卷号: 20, 期号: 22, 页码: 15445-15454
作者:
Duan, Jun-Xin
;
Zhou, Yun
;
Xie, Zhi-Zhong
;
Sun, Tao-Lei*
;
Cao, Jun*
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/04
Mechanistic insight into the enhanced photocatalytic activity of single-atom Pt, Pd or Au-embedded g-C3N4
期刊论文
Applied Surface Science, 2018, 卷号: 433, 页码: 1175-1183
作者:
Tong, Tong
;
Zhu, Bicheng
;
Jiang, Chuanjia
;
Cheng, Bei*
;
Yu, Jiaguo(余家国)
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2019/12/04
Density functional theory
Graphitic carbon nitride
Interlayer charge carrier transfer
Noble metal
Photocatalysis
Single atom
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