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Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 页码: 8
Authors:  Hou, Chaofeng;  Zhang, Chenglong;  Ge, Wei;  Wang, Lei;  Han, Lin;  Pang, Jianmin
Favorite  |  View/Download:45/0  |  Submit date:2020/03/24
petascale  molecular dynamics  crystalline silicon  fastest simulation  high performance  SW26010  
First-Principles Calculations on the Energetics, Electronic Structures and Magnetism of SrFeO2 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 卷号: 30, 期号: 16, 页码: 2684-2693
Authors:  Huang, Wen Lai;  Huang, WL
Adobe PDF(810Kb)  |  Favorite  |  View/Download:118/0  |  Submit date:2013/11/28
Density Functional Theory  Srfeo2  Electronic Structure  Magnetism  Oxygen Vacancy  
Electronic Structures and Optical Properties of BiOX (X = F, Cl, Br, I) via DFT Calculations 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 卷号: 30, 期号: 12, 页码: 1882-1891
Authors:  Huang, Wen Lai;  Huang, WL
Adobe PDF(606Kb)  |  Favorite  |  View/Download:117/0  |  Submit date:2013/12/05
Density Functional Theory  Bismuth Oxyhalide  Band Structure  Density Of States  Optical Properties  
DFT Calculations on the Electronic Structures of BiOX (X = F, Cl, Br, I) Photocatalysts With and Without Semicore Bi 5d States 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 卷号: 30, 期号: 2, 页码: 183-190
Authors:  Huang, Wen Lai;  Zhu, Qingshan;  Huang, WL
Adobe PDF(508Kb)  |  Favorite  |  View/Download:479/0  |  Submit date:2013/12/11
Density Functional Theory  Bismuth Oxyhalide  Band Structure  Density Of States  Photocatalyst  
SARS-CoV protease inhibitors design using virtual screening method from natural products libraries 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 卷号: 26, 期号: 5, 页码: 484-490
Authors:  Liu, B;  Zhou, JJ
Adobe PDF(277Kb)  |  Favorite  |  View/Download:143/0  |  Submit date:2013/10/25
Sars  Virtual Screening  Molecular Docking  Marine Natural Products  Traditional Chinese Medicines