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The structures, electronic properties, and chemical bonding of binary alloy boron–aluminum clusters series B4Aln 0/−/+ (n = 1–5) Journal article
Materials Today Communications, 2020,Volume: 24
Authors:  Wen,Limei;  Li,Guoliang;  Yang,Li Ming;  Pan,Hui;  Ganz,Eric
Favorite |  | TC[WOS]:3 TC[Scopus]:3 | Submit date:2021/03/09
AdNDP analysis  Boron–aluminum binary alloy clusters  CCSD(T)  Chemical bonding  Density functional theory (DFT)  
X-Ray Diffraction and Theoretical Calculation–Supported Formation of Polymorphic Cocrystals Discovered Through Thermal Methods: A Case Study Journal article
Journal of Pharmaceutical Sciences, 2019,Volume: 108,Issue: 10,Page: 3340-3347
Authors:  Zhou,Zhengzheng;  Calatayud,Mónica;  Contreras-García,Julia;  Li,Liang;  Tong,Henry H.Y.;  Zheng,Ying
Favorite |  | TC[WOS]:3 TC[Scopus]:5 | Submit date:2021/03/01
cocrystal  density functional theory (DFT)  modulated temperature DSC (MTDSC)  polymorphism  salicylic acid  thermal methods  
An Asymptotics-Based Adaptive Finite Element Method for Kohn–Sham Equation Journal article
Journal of Scientific Computing, 2019,Volume: 79,Issue: 1,Page: 464–492
Authors:  Yedan Shen;  Yang Kuang;  Guanghui Hu
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date:2019/06/03
Electronic Structure Calculation  Coarsening Mesh  Kohn–sham Density Functional Theory  Adaptive Finite Element Method  Ground State Energy  
Polyoxometalate-Derived Hexagonal Molybdenum Nitrides (MXenes) Supported by Boron, Nitrogen Codoped Carbon Nanotubes for Efficient Electrochemical Hydrogen Evolution from Seawater Journal article
Advanced Functional Materials, 2019,Volume: 29,Issue: 8
Authors:  Miao J.;  Lang Z.;  Zhang X.;  Kong W.;  Peng O.;  Yang Y.;  Wang S.;  Cheng J.;  He T.;  Amini A.;  Wu Q.;  Zheng Z.;  Tang Z.;  Cheng C.
Favorite |  | TC[WOS]:27 TC[Scopus]:34 | Submit date:2019/04/08
density functional theory calculations  doped carbon nanotubes  hydrogen evolution reaction  MXenes  polyoxometalate  
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
Energy Storage Materials, 2019
Authors:  Liu S.;  Yin Y.;  Ni D.;  Hui K.S.;  Ma M.;  Park S.;  Hui K.N.;  Ouyang C.-Y.;  Jun S.C.
Favorite |  | TC[WOS]:46 TC[Scopus]:47 | Submit date:2019/04/08
Co 2 MnO 4  Density functional theory calculations  Flexible quasi-solid-state asymmetric supercapacitor  Fluorine doping  Oxygen vacancies  
Introduction of benzotriazole into graphene oxide for highly selective coadsorption of An and Ln: Facile synthesis and theoretical study Journal article
Chemical Engineering Journal, 2018,Volume: 344,Page: 594-603
Authors:  Ding J.;  Tang S.;  Chen X.;  Ding M.;  Kang J.;  Wu R.;  Fu Z.;  Jin Y.;  Li L.;  Feng X.;  Wang R.;  Xia C.
Favorite |  | TC[WOS]:16 TC[Scopus]:16 | Submit date:2018/11/06
5-methylbenzotriazole  Actinides  Density Functional Theory  Graphene Oxide  Lanthanides  Selectivity  
Introduction of benzotriazole into graphene oxide for highly selective coadsorption of An and Ln: Facile synthesis and theoretical study Journal article
CHEMICAL ENGINEERING JOURNAL, 2018,Volume: 344,Page: 594-603
Authors:  Ding, Jie;  Tang, Siqun;  Chen, Xiao;  Ding, Mu;  Kang, Jinyang;  Wu, Rulei;  Fu, Zhihai;  Jin, Yongdong;  Li, Laicai;  Feng, Xiaojie;  Wang, Ruibing;  Xia, Chuanqin
Favorite |  | TC[WOS]:16 TC[Scopus]:16 | Submit date:2018/10/30
Graphene oxide  5-Methylbenzotriazole  Actinides  Lanthanides  Selectivity  Density functional theory  
A multilevel correction adaptive finite element method for Kohn-Sham equation Journal article
JOURNAL OF COMPUTATIONAL PHYSICS, 2018,Volume: 355,Page: 436-449
Authors:  Hu, Guanghui;  Xie, Hehu;  Xu, Fei
Favorite |  | TC[WOS]:7 TC[Scopus]:7 | Submit date:2018/10/30
Density functional theory  Kohn-Sham equation  Multilevel correction  Adaptive finite element method  
A multilevel correction adaptive finite element method for Kohn–Sham equation Journal article
Journal of Computational Physics, 2018,Volume: 355,Page: 436-449
Authors:  Hu G.;  Xie H.;  Xu F.
Favorite |  | TC[WOS]:7 TC[Scopus]:7 | Submit date:2019/02/13
Adaptive Finite Element Method  Density Functional Theory  Kohn–sham Equation  Multilevel Correction  
Stabilization of BeZnO alloy by S incorporation: A density functional theory investigation Journal article
Journal of Alloys and Compounds, 2016,Volume: 658,Page: 636-641
Authors:  Chen M.;  Yong D.;  Wu C.;  Shen Z.;  Chen A.;  Zhu Y.;  Pan B.;  Tang Z.
Favorite |  | TC[WOS]:7 TC[Scopus]:7 | Submit date:2019/04/08
Band-gap Engineering  Beznos  Density Functional Theory  Formation Energy