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Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory 期刊论文
FRONTIERS IN CHEMISTRY, 2020, 卷号: 8, 页码: 590047
作者:  Cao PY(曹沛宇);  Fang J;  Gao XY;  Tian FY;  Song HF
Adobe PDF(1650Kb)  |  收藏  |  浏览/下载：213/33  |  提交时间：2021/02/09
first principles  Korringa-Kohn-Rostoker (KKR)  multiple scattering theory (MST)  full potential  elastic constants  
Anomalous mechanical materials squeezing three-dimensional volume compressibility into one dimension 期刊论文
NATURE COMMUNICATIONS, 2020, 卷号: 11, 期号: 1, 页码: 7
作者:  Jiang, Xingxing;  Molokeev, Maxim S;  Dong, Liyuan;  Dong, Zhichao;  Wang, Naizheng;  Kang, Lei;  Li, Xiaodong;  Li, Yanchun;  Tian, Chuan;  Peng SL(彭世镠);  Li, Wei;  Lin, Zheshuai
Adobe PDF(1911Kb)  |  收藏  |  浏览/下载：159/39  |  提交时间：2021/03/30
Efficient Hydrogen Peroxide (H2O2) Synthesis by CaSnO3 via Two-Electron Water Oxidation Reaction 期刊论文
ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 2020, 卷号: 8, 期号: 39, 页码: 15005-15012
作者:  Kang T;  Li B;  Hao QL;  Gao WJ;  Bin F(宾峰);  Hui KN;  Fu D;  Dou BJ
Adobe PDF(916Kb)  |  收藏  |  浏览/下载：447/255  |  提交时间：2020/11/30
CaSnO3 nanoparticles  in situ H2O2 generation  two-electron water oxidation reaction  DFT  vacancy oxygen  calcination  
Formation of Moire superstructure of epitaxial graphene on Pt(111): A molecular dynamic simulation investigation 期刊论文
MATERIALS CHEMISTRY AND PHYSICS, 2020, 卷号: 253, 页码: 9
作者:  Sun B;  欧阳文泽;  Gu JB;  Wang CJ;  Wang JJ;  Mi LW
Adobe PDF(4931Kb)  |  收藏  |  浏览/下载：220/73  |  提交时间：2020/11/30
Multi-scale analysis of the interaction in ultra-long carbon nanotubes and bundles 期刊论文
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 2020, 卷号: 142, 页码: 18
作者:  Liu MX;  Ye X(叶璇);  Bai YX;  Zhang RF;  Wei F;  Li XD
Adobe PDF(5956Kb)  |  收藏  |  浏览/下载：281/160  |  提交时间：2020/08/26
Ultra-long CNT/CNTB  Micro/nanoscale mechanical testing system (m/n-MTS)  Multi-scale analysis  Boundary effects  Dynamic friction  
Novel atomic-scale mechanism of incipient plasticity in a chemically complex CrCoNi medium-entropy alloy associated with inhomogeneity in local chemical environment 期刊论文
ACTA MATERIALIA, 2020, 卷号: 194, 页码: 283-294
作者:  Cao FH(曹富华);  Wang YJ(王云江);  Dai LH(戴兰宏)
Adobe PDF(6678Kb)  |  收藏  |  浏览/下载：450/234  |  提交时间：2020/08/26
Dislocation nucleation  Medium-entropy alloy  Local chemical order  Molecular dynamics  Density functional theory  
Maximization of Spatial Charge Density: An Approach to Ultrahigh Energy Density of Capacitive Charge Storage 期刊论文
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2020, 页码: 10
作者:  Ma HY;  Chen HW;  Wu MM;  Chi FY;  Liu F(刘峰);  Bai JX;  Cheng HH;  Li C;  Qu LT
Adobe PDF(6845Kb)  |  收藏  |  浏览/下载：377/251  |  提交时间：2020/08/26
capacitive energy storage  in situ Raman spectroscopy  ion sieving effect  spatial charge density  zinc ion hybrid capacitor  
Atomic segregation at twin boundaries in a Mg-Ag alloy 期刊论文
SCRIPTA MATERIALIA, 2020, 卷号: 178, 页码: 193-197
作者:  Chen XF(陈雪飞);  Xiao LR;  Ding ZG;  Liu W;  Zhu YT;  Wu XL(武晓雷)
浏览  |  Adobe PDF(2575Kb)  |  收藏  |  浏览/下载：267/66  |  提交时间：2020/04/07
Segregation  Twin boundary  Magnesium alloy  HAADF-STEM  
Reaction Mechanism of the Aluminum Nanoparticle: Physicochemical Reaction and Heat/Mass Transfer 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 卷号: 124, 期号: 6, 页码: 3886-3894
作者:  Chu QZ;  Shi BL;  Liao LJ(廖丽涓);  Zou XR;  Luo KH;  Wang NF
Adobe PDF(4138Kb)  |  收藏  |  浏览/下载：338/173  |  提交时间：2020/05/18
Predicting equilibrium intramolecular isotope distribution within a large organic molecule by the cutoff calculation 期刊论文
GEOCHIMICA ET COSMOCHIMICA ACTA, 2020, 卷号: 269, 页码: 292-302
作者:  He YY(何雨旸);  Bao HM;  Liu Y
Adobe PDF(2359Kb)  |  收藏  |  浏览/下载：227/57  |  提交时间：2020/03/11
Reduced partition function ratio  Position-specific isotope composition  KIE  Solvent effect  CoA