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Cationic-ratio-regulated surface chloride adsorption of layered double hydroxides Journal article
Yu Qinglu, Ming Xing, Huo Peixian, SUN GUOXING. Cationic-ratio-regulated surface chloride adsorption of layered double hydroxides[J]. Cement and Concrete Research, 2024, 185, 107643.
Authors:  Yu Qinglu;  Ming Xing;  Huo Peixian;  SUN GUOXING
Favorite | TC[WOS]:0 TC[Scopus]:0  IF:10.9/14.4 | Submit date：2024/09/02
Chloride Adsorption  Density Functional Theory  Deprotonation  Layered Double Hydroxides  Pore Solution  
Band alignment engineering of 2D/3D halide perovskite lateral heterostructures Journal article
Feng, Mengjia, Kong, Lingkun, Chen, Jinlian, Ma, Huifang, Zha, Chenyang, Zhang, Linghai. Band alignment engineering of 2D/3D halide perovskite lateral heterostructures[J]. Journal of Chemical Physics, 2024, 161(2), 024703.
Authors:  Feng, Mengjia;  Kong, Lingkun;  Chen, Jinlian;  Ma, Huifang;  Zha, Chenyang; et al.
Favorite | TC[WOS]:0 TC[Scopus]:0  IF:3.1/3.6 | Submit date：2024/08/05
Density Functional Theory  Electronic Band Structure  Heterostructures  Quantum Wells  Optoelectronic Properties  Atomic Structure  Optical Absorption  Perovskites  Charge Transfer  
Chlorination-improved adsorption capacity of microplastics for antibiotics: A combined experimental and molecular mechanism investigation Journal article
Peng Hu, Yuanyuan Dou, Bohua Ji, Manhong Miao, Yao Li, Tianwei Hao. Chlorination-improved adsorption capacity of microplastics for antibiotics: A combined experimental and molecular mechanism investigation[J]. Journal of Hazardous Materials, 2024, 467, 133734.
Authors:  Peng Hu;  Yuanyuan Dou;  Bohua Ji;  Manhong Miao;  Yao Li; et al.
Favorite | TC[WOS]:6 TC[Scopus]:7  IF:12.2/11.9 | Submit date：2024/02/18
Microplastics  Antibiotics  Disinfection  Molecular Dynamics Simulation  Density Functional Theory  
Rapid Discovery of Gas Response in Materials Via Density Functional Theory and Machine Learning Journal article
Gao, Shasha, Cheng, Yongchao, Chen, Lu, Huang, Sheng. Rapid Discovery of Gas Response in Materials Via Density Functional Theory and Machine Learning[J]. Energy and Environmental Materials, 2024.
Authors:  Gao, Shasha;  Cheng, Yongchao;  Chen, Lu;  Huang, Sheng
Favorite | TC[WOS]:1 TC[Scopus]:1  IF:13.0/14.1 | Submit date：2024/09/03
Density Functional Theory  Gas-sensitive Materials  Machine Learning  
Insight into coupled Ni-Co dual-metal atom catalysts for efficient synergistic electrochemical CO2 reduction Journal article
Zhang, Qingchun, Liu, Di, Zhang, Yaping, Guo, Zhiliang, Chen, Minpeng, Chen, Yuyun, Jin, Bo, Song, Yingze, Pan, Hui. Insight into coupled Ni-Co dual-metal atom catalysts for efficient synergistic electrochemical CO2 reduction[J]. Journal of Energy Chemistry, 2023, 87, 509-517.
Authors:  Zhang, Qingchun;  Liu, Di;  Zhang, Yaping;  Guo, Zhiliang;  Chen, Minpeng; et al.
Favorite | TC[WOS]:25 TC[Scopus]:30  IF:14.0/12.3 | Submit date：2024/01/02
Co2 Reduction Reaction  Coupled Dual-metal Atom Catalysts  Density Functional Theory  Electrocatalysts  
A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron Kohn-Sham Model Journal article
Shen, Yedan, Wang, Ting, Zhou, Jie, Hu, Guanghui. A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron Kohn-Sham Model[J]. Numerical Mathematics: Theory, Methods and Applications, 2023, 16(3), 597-621.
Authors:  Shen, Yedan;  Wang, Ting;  Zhou, Jie;  Hu, Guanghui
Favorite | TC[WOS]:5 TC[Scopus]:2  IF:1.9/1.3 | Submit date：2023/08/31
Kohn-sham Density Functional Theory  Gradient Flow Model  Structure-preserving  Linear Scheme  Convergence Analysis  
Interfacial bonding mechanism and joint weakness area of brazed SiC and Nb with AuNi filler alloy: First-principles and experimental perspective Journal article
Li,Peixin, Yan,Yaotian, Lin,Jinghuang, Chen,Yicheng, Wang,Pengcheng, Wang,Zeyu, Tu,Jinchun, Qiao,Liang, Zhong,Zhengxiang, Cao,Jian, Qi,Junlei. Interfacial bonding mechanism and joint weakness area of brazed SiC and Nb with AuNi filler alloy: First-principles and experimental perspective[J]. Journal of the American Ceramic Society, 2023, 106(10), 6255-6267.
Authors:  Li,Peixin;  Yan,Yaotian;  Lin,Jinghuang;  Chen,Yicheng;  Wang,Pengcheng; et al.
Favorite | TC[WOS]:5 TC[Scopus]:6  IF:3.5/3.7 | Submit date：2023/08/03
Auni Alloy  Density Functional Theory  Interfacial Behavior  Sic  Weakness Area  
An SAV Method for Imaginary Time Gradient Flow Model in Density Functional Theory Journal article
Wang, Ting, Zhou, Jie, Hu, Guanghui. An SAV Method for Imaginary Time Gradient Flow Model in Density Functional Theory[J]. Advances in Applied Mathematics and Mechanics, 2023, 15(3), 719-736.
Authors:  Wang, Ting;  Zhou, Jie;  Hu, Guanghui
Favorite | TC[WOS]:4 TC[Scopus]:4  IF:1.5/1.1 | Submit date：2023/07/19
Density Functional Theory  Gradient Flow  Orthonormalization Free  Scalar Auxiliary Variable  Unconditional Energy Stability  
How water molecules occupying the active site of a single-atom catalyst affect the electrochemical reduction of carbon dioxide Journal article
Zhao,Jia, Liu,Di, Wei,Fenfei, Ip,Weng Fai, Pan,Hui, Lin,Sen. How water molecules occupying the active site of a single-atom catalyst affect the electrochemical reduction of carbon dioxide[J]. Nano Research, 2023, 16(7), 9091-9098.
Authors:  Zhao,Jia;  Liu,Di;  Wei,Fenfei;  Ip,Weng Fai;  Pan,Hui; et al.
Favorite | TC[WOS]:14 TC[Scopus]:12  IF:9.5/9.0 | Submit date：2023/08/03
Ab Initio Molecular Dynamics  Density Functional Theory  Electrocatalytic Co2 Reduction  Single-atom Catalysis  Solvent Effect  
A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the Kohn-Sham Density Functional Theory Journal article
Hu, Guanghui, Wang, Ting, Zhou, Jie. A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the Kohn-Sham Density Functional Theory[J]. East Asian Journal on Applied Mathematics, 2023, 13(2), 299-319.
Authors:  Hu, Guanghui;  Wang, Ting;  Zhou, Jie
Favorite | TC[WOS]:3 TC[Scopus]:3  IF:1.2/1.0 | Submit date：2024/02/23
Adaptive Strategy  Gradient Flow Model  Kohn-sham Density Functional Theory  Linear Scheme  Structure-preserving