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Chlorine vacancy-induced activation in two-dimensional transition metal dichlorides nanosheets for efficient CO electroreduction to C2+products 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2025, 卷号: 221, 页码: 36-45
作者:  Su, Qiwen;  Chen, Lei;  Yin, Lichang;  Zhao, Jingxiang
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Co electroreduction  Multicarbon products  2D metal dichlorides  Cl vacancy  DFT computations  
Exploring 1,3,4-Oxadiazole derivatives of 3,4-Dihydroxyphenylacetic acid as potent α-glucosidase inhibitors: Synthesis, structure-activity relationship, molecular docking, and DFT studies 期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2025, 卷号: 1327, 页码: 11
作者:  Khan, Hammad;  Jan, Faheem;  Aqsa;  Ullah, Qudrat;  Alasmari, Abdullah F.;  Alasmari, Fawaz;  Khan, Ajmal;  Ullah, Saeed;  Alam, Aftab;  Al-Harrasi, Ahmed;  Khan, Momin;  Ali, Shaukat
收藏  |  浏览/下载：4/0  |  提交时间：2025/04/27
Oxadiazole  & Acy  3,4-dihydroxyphenylacetic acid  Spectroscopy  Molecular docking and DFT  -glucosidase  
Water adsorption on ferroelectric PbTiO3 (001) surface: A density functional theory study 期刊论文
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2025, 卷号: 678, 页码: 984-991
作者:  Ali, Ijaz;  Liu, Jian-An;  Yin, Li-Chang;  Wang, Lianzhou;  Liu, Gang
收藏  |  浏览/下载：3/0  |  提交时间：2025/04/27
Water adsorption  Ferroelectric photocatalyst  Oxygen vacancy  DFT calculations  AIMD  PbTiO3  
Water adsorption on ferroelectric PbTiO3 (001) surface: A density functional theory study 期刊论文
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2025, 卷号: 678, 页码: 984-991
作者:  Ali, Ijaz;  Liu, Jian-An;  Yin, Li-Chang;  Wang, Lianzhou;  Liu, Gang
收藏  |  浏览/下载：4/0  |  提交时间：2025/04/27
Water adsorption  Ferroelectric photocatalyst  Oxygen vacancy  DFT calculations  AIMD  PbTiO3  
Water adsorption on ferroelectric PbTiO3 (001) surface: A density functional theory study 期刊论文
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2025, 卷号: 678, 页码: 984-991
作者:  Ali, Ijaz;  Liu, Jian-An;  Yin, Li-Chang;  Wang, Lianzhou;  Liu, Gang
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
Water adsorption  Ferroelectric photocatalyst  Oxygen vacancy  DFT calculations  AIMD  PbTiO3  
Synthesis and Multi-Target Inhibition of Bis-Schiff Bases of Barbituric Acid: in Vitro α-glucosidase, α-amylase Inhibitory Activities With Docking and DFT Studies 期刊论文
CHEMISTRYSELECT, 2025, 卷号: 10, 期号: 1, 页码: 16
作者:  Zahir, Mahnoor;  Alam, Aftab;  Jan, Faheem;  Khan, Ajmal;  Alasmari, Abdullah F.;  Alasmari, Fawaz;  Khan, Momin;  Al-Harrasi, Ahmed
收藏  |  浏览/下载：3/0  |  提交时间：2025/04/27
Anti-diabetic  Alpha-amylase inhibitions  Alpha-glucosidase  Barbituric acid  Molecular docking and dft  Spectroscopy  
Origin of the distinct site occupations of H atom in hcp Ti and Zr/Hf 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 91, 页码: 933-941
作者:  Yang, Fan-Xi;  Zhu, Yi-Fei;  Cao, Shuo;  Wang, Chao-Ming;  Ma, Ying-Jie;  Yang, Rui;  Hu, Qing-Miao
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
hcp metals  Hydrogen embrittlement  Hydrogen storage  DFT calculations  Site occupation of H  
Thiosemicarbazone derivatives as potent antidiabetic agents: Synthesis, in vitro, molecular docking and DFT investigations 期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2024, 卷号: 1311, 页码: 15
作者:  Jan, Faheem;  Idris, Sana;  Waheed, Mahnoor;  Alam, Aftab;  Alasmari, Abdullah F.;  Alasmari, Fawaz;  Khan, Momin
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
Thiosemicarbazones  Hydrazone-Schiff bases  Diabetes mellitus  alpha-glucosidase  alpha-amylase  DFT and molecular docking  
Insight into patina formed on beryllium-bronze after 29 years of exposure in an industrial environment and DFT research 期刊论文
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 2024, 卷号: 31, 页码: 3801-3811
作者:  Liu, Yuwei;  Xing, Chenzhi;  Yu, Guocai;  Wang, Chuan;  Cao, Gongwang;  Cao, Shuo;  Wang, Zhenyao
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
Beryllium-bronze  EIS  Polarization  XPS  Atmospheric corrosion  DFT  
Universal Enhancement Effect of Nonlinear Optical Response from Band Hybridization 期刊论文
ADVANCED OPTICAL MATERIALS, 2024, 页码: 8
作者:  Lai, Junwen;  Zhan, Jie;  Liu, Peitao;  Shirakawa, Tomonori;  Seiji, Yunoki;  Chen, Xing-Qiu;  Sun, Yan
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
band inversion  bulk photovoltaic effect  DFT calculations  shift current