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浏览/检索结果: 共162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发表日期升序发表日期降序提交时间升序提交时间降序作者升序作者降序 An efficient scheme for accelerating the calculation of stacking fault energy in multi-principal element alloys 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 175, 页码: 204-211 作者:  Sun, Haoran;  Ding, Zhigang;  Sun, Hao;  Zhou, Junjun;  Ren, Ji-Chang   |  收藏  |  浏览/下载：93/0  |  提交时间：2024/01/08 Multi-principal element alloys  Stacking fault energy  Density functional theory  High-throughput calculation   Tuning interfacial ion distribution to improve energy density of supercapacitors 期刊论文  OAI收割 NANO ENERGY, 2022, 卷号: 102, 页码: 10 作者:  Chen, Yunyi;  Qing, Leying;  Liu, Tongtong;  Zhao, Shuangliang;  Han, Yongsheng   |  收藏  |  浏览/下载：44/0  |  提交时间：2023/02/24 Supercapacitor  Capacitance  Ions distribution  Energy density  Density functional theory   Selective Hydrogenation of Crotonaldehyde on SiO2-Supported Pt Clusters: A DFT Study 期刊论文  OAI收割 Advanced Theory and Simulations, 2022, 卷号: 5, 期号: 10 作者:  Song, Yang;  Hu, Chaoquan;  Li, Chang;  Ma, Meng   |  收藏  |  浏览/下载：0/0  |  提交时间：2023/06/26 Density functional theory - Free energy - Hydrogenation - Nanoclusters - Probability density function - Product design - Silicon   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：26/0  |  提交时间：2023/02/07 Key words  density functional theory  all-electron calculations  total energy minimization  orthogonalization-free  scalability   Effect of FeCo2S4 on electrocatalytic I-3(-) reduction: Theoretical and experimental aspects 期刊论文  OAI收割 CHEMICAL ENGINEERING JOURNAL, 2021, 卷号: 424 作者:  Zhang, Xiaoyun;  Chen, Pin;  Yang, Fan;  Wang, Lian;  Yin, Jie   |  收藏  |  浏览/下载：73/0  |  提交时间：2022/01/10 FeCo2S4  Catalysis  Stability  Energy conversion  Density functional theory   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：37/0  |  提交时间：2022/04/02 Density functional theory  Electronic structure calculations  Kohn-Sham energy functional minimization problem  Parallel orbital-updating  Optimization method   Investigating the property and strength of intermolecular interaction in saturated and unsaturated cyclic cations constructed ionic liquids 期刊论文  OAI收割 Journal of Molecular Liquids, 2021, 卷号: 335 作者:  Zhang, Tao;  Ding, Wei-Lu;  Zhang, Yaqin;  Bi, Kailun;  Lu, Yumiao   |  收藏  |  浏览/下载：0/0  |  提交时间：2023/06/21 Density functional theory - Hydrogen bonds - Negative ions - Binding energy - Positive ions - Ionic strength - Molecular dynamics - Binding sites   Effects of Ionic Liquids on the Thermodynamics of Hydrogen Activation by Frustrated Lewis Pairs: A Density Functional Theory Study** 期刊论文  OAI收割 ChemPhysChem, 2021, 卷号: 22, 期号: 10, 页码: 968-974 作者:  Liu, Xiaoqing;  Li, Xue;  Yao, Xiaoqian;  Zhao, Weizhen;  Liu, Lei   |  收藏  |  浏览/下载：0/0  |  提交时间：2023/06/21 Density functional theory - Chemical activation - Solvents - Electronic structure - Hydrogen - Hydrogen bonds - Gibbs free energy - Density of liquids - Molecular structure   Influence of lattice distortion on stacking fault energies of CoCrFeNi and Al-CoCrFeNi high entropy alloys 期刊论文  OAI收割 JOURNAL OF ALLOYS AND COMPOUNDS, 2020, 卷号: 846, 页码: 10 作者:  Qiu, Shi;  Zhang, Xue-Chun;  Zhou, Jian;  Cao, Shuo;  Yu, Hui   |  收藏  |  浏览/下载：115/0  |  提交时间：2021/02/02 High entropy alloys  Stacking fault energy  Lattice distortion  Density functional theory   Enhancing CO2 catalytic activation and direct electroreduction on in-situ exsolved Fe/MnOx nanoparticles from (Pr,Ba)(2)Mn2-yFeyO5+delta layered perovskites for SOEC cathodes 期刊论文  OAI收割 APPLIED CATALYSIS B-ENVIRONMENTAL, 2020, 卷号: 268, 页码: 1-8 作者:  Zhu, Jianxin;  Zhang, Wenqiang;  Li, Yifeng;  Yue, Wangxu;  Geng, Ga   |  收藏  |  浏览/下载：53/0  |  提交时间：2021/09/03 Solid oxide electrolysis cell  In-situ Fe growth  Direct CO2 electrolysis  Density functional theory  Energy barrier