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浏览/检索结果: 共115条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1) 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 171, 页码: 66-70 作者:  Lai, Junwen;  Li, Jiangxu;  Liu, Peitao;  Sun, Yan;  Chen, Xing-Qiu   |  收藏  |  浏览/下载：19/0  |  提交时间：2024/01/08 First-principles calculations  Density functional theory  Electronic structure  Superconductivity  Flat bands  Strongly correlated electrons   Engineering Cf/ZrB2-SiC-Y2O3 for Thermal Structures of Hypersonic Vehicles with Excellent Long-Term Ultrahigh Temperature Ablation Resistance 期刊论文  OAI收割 ADVANCED SCIENCE, 2023, 页码: 10 作者:  Chen, Bowen;  Ni, Dewei;  Bao, Weichao;  Liao, Chunjing;  Luo, Wei   |  收藏  |  浏览/下载：33/0  |  提交时间：2023/12/08 Density functional theory calculations  long-term multi-cycle ablation  Ceramic matrix composites   Electron emission mechanism of scandium-tungsten cathodes 期刊论文  OAI收割 INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 2022, 卷号: 105, 页码: 5 作者:  Cheng, Yin;  Sun, Yuan;  Zhou, Yizhou;  Wang, Shiyang;  Meng, Jie   |  收藏  |  浏览/下载：38/0  |  提交时间：2022/07/14 Thermoelectric materials  Crystal structure  Electronic structure  Density functional theory  First-principle calculations   AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY 期刊论文  OAI收割 SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2022, 卷号: 44, 期号: 3, 页码: B723-B745 作者:  Gao, Bin;  Hu, Guanghu;  Kuang, Yang;  Liu, Xin   |  收藏  |  浏览/下载：22/0  |  提交时间：2023/02/07 Key words  density functional theory  all-electron calculations  total energy minimization  orthogonalization-free  scalability   A parallel orbital-updating based optimization method for electronic structure calculations 期刊论文  OAI收割 JOURNAL OF COMPUTATIONAL PHYSICS, 2021, 卷号: 445, 页码: 17 作者:  Dai, Xiaoying;  Liu, Zhuang;  Zhang, Xin;  Zhou, Aihui   |  收藏  |  浏览/下载：31/0  |  提交时间：2022/04/02 Density functional theory  Electronic structure calculations  Kohn-Sham energy functional minimization problem  Parallel orbital-updating  Optimization method   Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia 期刊论文  OAI收割 ADVANCED ENGINEERING MATERIALS, 2021, 页码: 8 作者:  Wang, Shuo;  Li, Lei;  San Hui, Kwan;  Bin F(宾峰);  Zhou, Wei   |  收藏  |  浏览/下载：56/0  |  提交时间：2021/08/16 density functional theory calculations  electrocatalysis  MXene  nitrogen reduction reaction  single-atom catalysts   The mechanism of theta- to alpha-Al2O3 phase transformation 期刊论文  OAI收割 JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 863, 页码: 5 作者:  Huang, Yuanchao;  Peng, Xiao;  Chen, Xing-Qiu   |  收藏  |  浏览/下载：19/0  |  提交时间：2021/10/15 Aluminum oxide  Density functional theory  Synchro-shear phase transformation model  Alumina  Phase transformation  First-principles calculations   The mechanism of theta- to alpha-Al2O3 phase transformation 期刊论文  OAI收割 JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 863, 页码: 5 作者:  Huang, Yuanchao;  Peng, Xiao;  Chen, Xing-Qiu   |  收藏  |  浏览/下载：20/0  |  提交时间：2021/10/15 Aluminum oxide  Density functional theory  Synchro-shear phase transformation model  Alumina  Phase transformation  First-principles calculations   A Highly Efficient Fe-N-C Electrocatalyst with Atomically Dispersed FeN4 Sites for the Oxygen Reduction Reaction 期刊论文  OAI收割 CHEMCATCHEM, 2021, 页码: 9 作者:  Jin, Xinxin;  Xie, Yan;  Fu, Junhong;  Zhao, Chaoyue;  Xu, Yinghao   |  收藏  |  浏览/下载：36/0  |  提交时间：2021/10/15 Single atom electrocatalyst  N-doped carbon  Porous structure  Oxygen reduction reaction  Density functional theory calculations   Uniaxial Strain-Controlled Ground States in Manganite Films 期刊论文  OAI收割 NANO LETTERS, 2020, 卷号: 20 作者:  Jin, Feng;  Gu, Mingqiang;  Ma, Chao;  Guo, Er-Jia;  Zhu, Jin   |  收藏  |  浏览/下载：51/0  |  提交时间：2020/11/26 uniaxial strain engineering  manganite thin films  phase separation  scanning transmission electron microscopy  density functional theory calculations