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AN ORTHOGONALIZATION-FREE PARALLELIZABLEFRAMEWORK FOR ALL-ELECTRON CALCULATIONS INDENSITY FUNCTIONAL THEORY Journal article
Bin Gao, Guanghui HU, Yang Kuang, Xin Liu. AN ORTHOGONALIZATION-FREE PARALLELIZABLEFRAMEWORK FOR ALL-ELECTRON CALCULATIONS INDENSITY FUNCTIONAL THEORY[J]. SIAM Journal on Scientific Computing, 2022, 44(3), B723-B745.
Authors:  Bin Gao;  Guanghui HU;  Yang Kuang;  Xin Liu
Favorite | TC[WOS]:6 TC[Scopus]:8  IF:3.0/3.2 | Submit date：2022/08/30
Density Functional Theory  All-electron Calculations  Total Energy Minimization  Orthogonalization-free  Scalability  
Electrochemical reduction of CO2 on single-atom catalysts anchored on N-terminated TiN (111): Low overpotential and high selectivity Journal article
Wu, Rucheng, Liu, Di, Geng, Jiazhong, Bai, Haoyun, Li, Feifei, Zhou, Pengfei, Pan, Hui. Electrochemical reduction of CO2 on single-atom catalysts anchored on N-terminated TiN (111): Low overpotential and high selectivity[J]. Applied Surface Science, 2022, 602, 154239.
Authors:  Wu, Rucheng;  Liu, Di;  Geng, Jiazhong;  Bai, Haoyun;  Li, Feifei; et al.
Favorite | TC[WOS]:5 TC[Scopus]:5  IF:6.3/5.9 | Submit date：2022/08/02
Density-functional-theory Calculations  Electrochemical Co2 Reduction Reaction (e-Co2rr)  N-terminated Tin  Single-atom Catalysts (Sacs)  
AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY Journal article
Gao, Bin, Hu, Guanghui, Kuang, Yang, Liu, Xin. AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY[J]. SIAM Journal on Scientific Computing, 2022, 44(3), B723-B745.
Authors:  Gao, Bin;  Hu, Guanghui;  Kuang, Yang;  Liu, Xin
Favorite | TC[WOS]:6 TC[Scopus]:8  IF:3.0/3.2 | Submit date：2022/08/05
All-electron Calculations  Density Functional Theory  Orthogonalization-free  Scalability  Total Energy Minimization  
Two-Dimensional Dirac Nodal Line Carbon Nitride to Anchor Single-Atom Catalyst for Oxygen Reduction Reaction Journal article
Li, Feifei, Ai, Haoqiang, Shen, Shiying, Geng, Jiazhong, Ho Lo, Kin, Pan, Hui. Two-Dimensional Dirac Nodal Line Carbon Nitride to Anchor Single-Atom Catalyst for Oxygen Reduction Reaction[J]. ChemSusChem, 2022, 15(6), e202102537.
Authors:  Li, Feifei;  Ai, Haoqiang;  Shen, Shiying;  Geng, Jiazhong;  Ho Lo, Kin; et al.
Favorite | TC[WOS]:12 TC[Scopus]:12  IF:7.5/8.4 | Submit date：2022/04/06
Carbon Nitride  Density Functional Calculations  Electrocatalysis  Oxygen Reduction Reaction  Semimetals  
Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia Journal article
Wang, Shuo, Li, Lei, Hui, Kwan San, Bin, Feng, Zhou, Wei, Fan, Xi, Zalnezhad, E., Li, Jing, Hui, Kwun Nam. Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia[J]. Advanced Engineering Materials, 2021, 23(10), 2100405.
Authors:  Wang, Shuo;  Li, Lei;  Hui, Kwan San;  Bin, Feng;  Zhou, Wei; et al.
Favorite | TC[WOS]:16 TC[Scopus]:17  IF:3.4/4.1 | Submit date：2022/08/25
Density Functional Theory Calculations  Electrocatalysis  Mxene  Nitrogen Reduction Reaction  Single-atom Catalysts  
Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia Journal article
Wang, Shuo, Li, Lei, Hui, Kwan San, Bin, Feng, Zhou, Wei, Fan, Xi, Zalnezhad, E., Li, Jing, Hui, Kwun Nam. Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia[J]. Advanced Engineering Materials, 2021, 23(10), 2100405.
Authors:  Wang, Shuo;  Li, Lei;  Hui, Kwan San;  Bin, Feng;  Zhou, Wei; et al.
Favorite | TC[WOS]:16 TC[Scopus]:17  IF:3.4/4.1 | Submit date：2021/09/10
Density Functional Theory Calculations  Electrocatalysis  Mxene  Nitrogen Reduction Reaction  Single-atom Catalysts  
New insight into the effect of fluorine doping and oxygen vacancies on electrochemical performance of Co 2 MnO 4 for flexible quasi-solid-state asymmetric supercapacitors Journal article
Shude Liu, Ying Yin, Dixing Ni, Kwan San Hui, Ming Ma, Sewon Park, Kwun Nam Hui, Chu-Ying Ouyang, Seong Chan Jun. New insight into the effect of fluorine doping and oxygen vacancies on electrochemical performance of Co 2 MnO 4 for flexible quasi-solid-state asymmetric supercapacitors[J]. Energy Storage Materials, 2019, 22, 384-396.
Authors:  Shude Liu;  Ying Yin;  Dixing Ni;  Kwan San Hui;  Ming Ma; et al.
Favorite | TC[WOS]:208 TC[Scopus]:212  IF:18.9/18.4 | Submit date：2019/04/08
Fluorine Doping  Oxygen Vacancies  Co2mno4  Flexible Quasi-solid-state Asymmetric Supercapacitor  Density Functional Theory Calculations  
Polyoxometalate-Derived Hexagonal Molybdenum Nitrides (MXenes) Supported by Boron, Nitrogen Codoped Carbon Nanotubes for Efficient Electrochemical Hydrogen Evolution from Seawater Journal article
Jun Miao, Zhongling Lang, Xinyu Zhang, Weiguang Kong, Ouwen Peng, Ye Yang, Shuangpeng Wang, Jiaji Cheng, Tingchao He, Abbas Amini, Qingyin Wu, Zhiping Zheng, Zikang Tang, Chun Cheng. Polyoxometalate-Derived Hexagonal Molybdenum Nitrides (MXenes) Supported by Boron, Nitrogen Codoped Carbon Nanotubes for Efficient Electrochemical Hydrogen Evolution from Seawater[J]. Advanced Functional Materials, 2019, 29(8).
Authors:  Jun Miao;  Zhongling Lang;  Xinyu Zhang;  Weiguang Kong;  Ouwen Peng; et al.
Favorite | TC[WOS]:100 TC[Scopus]:115 | Submit date：2019/04/08
Density Functional Theory Calculations  Doped Carbon Nanotubes  Hydrogen Evolution Reaction  Mxenes  Polyoxometalate  
Elucidating the Structure-Reactivity Correlations of Phenothiazine-Based Fluorescent Probes toward ClO- Journal article
Wang, Shichao, Zhang, Boyu, Wang, Wenjing, Feng, Gang, Yuan, Daqiang, Zhang, Xuanjun. Elucidating the Structure-Reactivity Correlations of Phenothiazine-Based Fluorescent Probes toward ClO-[J]. CHEMISTRY-A EUROPEAN JOURNAL, 2018, 24(32), 8157-8166.
Authors:  Wang, Shichao;  Zhang, Boyu;  Wang, Wenjing;  Feng, Gang;  Yuan, Daqiang; et al.
Favorite | TC[WOS]:24 TC[Scopus]:25  IF:3.9/4.1 | Submit date：2018/10/30
Density Functional Calculations  Fluorescent Probes  Hypochlorous Acid  Imaging  Phenothiazine  
Elucidating the Structure-Reactivity Correlations of Phenothiazine based Fluorescent Probes toward ClO- Journal article
Wang, S., Zhang, B., Wang, W., Feng, G., Yuan, D., Zhang, X.. Elucidating the Structure-Reactivity Correlations of Phenothiazine based Fluorescent Probes toward ClO-[J]. Chem. Eur. J., 2018, 8157-8166.
Authors:  Wang, S.;  Zhang, B.;  Wang, W.;  Feng, G.;  Yuan, D.; et al.
Favorite | TC[WOS]:24 TC[Scopus]:25  IF:3.9/4.1 | Submit date：2022/07/27
Density Functional Calculations  Fluorescent Probes  Hypochlorous Acid  Imaging  Phenothiazine