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浏览/检索结果: 共232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:     |  收藏  |  浏览/下载：28/0  |  提交时间：2024/01/08 First-principles calculations  Density functional theory  Electronic structure  Superconductivity  Flat bands  Strongly correlated electrons   Prediction of chemical short-range order in high-/medium-entropy alloys 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 169, 页码: 115-123 作者:  Cao, Pei-Yu;  Wang, Jing;  Jiang, Ping;  Wang, Yun-Jiang;  Yuan, Fu-Ping   |  收藏  |  浏览/下载：82/0  |  提交时间：2023/10/10 Short-range order  High-entropy alloy  Microstructure  First-principles calculation  Gibbs free energy  Local electronic density of states   Accelerating CO2 reduction on novel double perovskite oxide with sulfur, carbon incorporation: Synergistic electronic and chemical engineering 期刊论文  OAI收割 CHEMICAL ENGINEERING JOURNAL, 2022, 卷号: 446, 页码: 11 作者:  Raziq, Fazal;  Khan, Khakemin   |  收藏  |  浏览/下载：54/0  |  提交时间：2022/07/14 CO 2 conversion  Chemical engineering  Electronic engineering  Novel double perovskite  Density functional theory   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：47/0  |  提交时间：2022/07/14 Thermoelectric materials  Crystal structure  Electronic structure  Density functional theory  First-principle calculations   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   |  收藏  |  浏览/下载：39/0  |  提交时间：2022/04/02 Density functional theory  Electronic structure calculations  Kohn-Sham energy functional minimization problem  Parallel orbital-updating  Optimization method   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   Local structure of uranium in polycrystalline alpha-U2N3+delta film probed by X-ray absorption spectroscopy 期刊论文  OAI收割 JOURNAL OF NUCLEAR MATERIALS, 2020, 卷号: 542, 页码: - 作者:  Bao, HL;  Zhong, HP;  Hu, Y;  Lin, J;  Yu, HS   |  收藏  |  浏览/下载：43/0  |  提交时间：2021/09/06 ELECTRONIC-STRUCTURE  NITROGEN  NITRIDE  PHASE  METAL  CARBIDES  DENSITY  OXIDES  UN   Macroscopic two-dimensional monolayer films of gold nanoparticles: fabrication strategies, surface engineering and functional applications 期刊论文  OAI收割 NANOSCALE, 2020, 卷号: 12, 期号: 14, 页码: 7433-7460 作者:  Song, Liping;  Huang, Youju;  Nie, Zhihong;  Chen, Tao   |  收藏  |  浏览/下载：100/0  |  提交时间：2020/12/16 ENHANCED RAMAN-SPECTROSCOPY  SINGLE-MOLECULE FLUORESCENCE  CORE-SHELL NANOPARTICLES  PLASMON RESONANCE  AU NANOPARTICLES  HOT-SPOTS  HIGH-DENSITY  ELECTRONIC CONDUCTIVITY  PESTICIDE-RESIDUES  RAPID DETECTION   Largely Enhanced Seebeck Coefficient and Thermoelectric Performance by the Distortion of Electronic Density of States in Ge2Sb2Te5 期刊论文  OAI收割 ACS APPLIED MATERIALS & INTERFACES, 2019, 卷号: 11, 期号: 37, 页码: 34046 作者:  Hu, Ping;  Wei, Tian-Ran;  Qiu, Pengfei;  Cao, Yan;  Yang, Jiong   |  收藏  |  浏览/下载：76/0  |  提交时间：2019/12/26 thermoelectric  Ge2Sb2Te5  electronic density of states  resonant level  bonding character   A TD-DFT investigation of the photo-induced excited state intramolecular proton transfer dynamics for the novel 5,5 '-(9,9-dihexyl-9H-fluorene-2,7-diyl)bis(2-benzo[d]thiazol-2-yl)phenol) system 期刊论文  OAI收割 JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 页码: 7 作者:  Yang, Dapeng;  Song, Xiaoyan;  Zhang, Tianjie;  Gao, Haiyan   |  收藏  |  浏览/下载：62/0  |  提交时间：2019/12/02 charge density difference  dual hydrogen bonds  electronic densities  infrared vibrational spectra  potential energy surfaces