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浏览/检索结果: 共132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   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：40/0  |  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;  Zhang, Xin;  Zhou, Aihui   |  收藏  |  浏览/下载：32/0  |  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   Anion Photoelectron Spectroscopy and Theoretical Study of HAuCN and [HAuCN](-): Spin-Orbit Coupling and Low-Lying Excited States 期刊论文  OAI收割 JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 23, 页码: 4712-4719 作者:  Xiong, XG;  Liu, HT   |  收藏  |  浏览/下载：45/0  |  提交时间：2021/09/06 CORRELATED MOLECULAR CALCULATIONS  ORDER REGULAR APPROXIMATION  NATURAL RESONANCE THEORY  GAUSSIAN-BASIS SETS  GOLD CHEMISTRY  VALENCE INDEXES  ELECTRONIC-STRUCTURE  STATISTICAL AVERAGE  PERTURBATION-THEORY  BOND ORDER   A mathematical aspect of Hohenberg-Kohn theorem 期刊论文  OAI收割 SCIENCE CHINA-MATHEMATICS, 2019, 卷号: 62, 期号: 1, 页码: 63-68 作者:  Zhou, Aihui   |  收藏  |  浏览/下载：35/0  |  提交时间：2019/03/05 density functional theory  electronic structure  unique continuation principle  Hohenberg-Kohn theorem   Infrared Spectroscopic and Theoretical Studies of the 3d Transition Metal Oxyfluoride Molecules 期刊论文  OAI收割 INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 15, 页码: 9796-9810 作者:     |  收藏  |  浏览/下载：43/0  |  提交时间：2020/10/16 DENSITY-FUNCTIONAL CALCULATIONS  2ND-ORDER PERTURBATION-THEORY  COUPLED-CLUSTER THEORY  MATRIX-ISOLATION  OXYGEN DIFLUORIDE  BENCHMARK CALCULATIONS  ELECTRONIC-STRUCTURE  VIBRATIONAL-SPECTRA  TRIPLE EXCITATIONS  CORRELATION-ENERGY   Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials 期刊论文  OAI收割 ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2018, 卷号: 74, 页码: 705-711 作者:  Cheng, Shi-Bo;  Huang, Jin-Dou;  Zhao, Jinfeng;  Yu, Kun;  Huang, Xiaohua   |  收藏  |  浏览/下载：44/0  |  提交时间：2019/06/20 indeno[1,2-b] fluorene-6,12-dione-based molecules  intrinsic hole mobility  intrinsic electron mobility  electronic spectra  density functional theory (DFT)  structure-function relationship   Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials 期刊论文  iSwitch采集 Acta crystallographica section b-structural science crystal engineering and materials, 2018, 卷号: 74, 页码: 705-711 作者:  Huang, Jin-Dou;  Zhao, Jinfeng;  Yu, Kun;  Huang, Xiaohua;  Cheng, Shi-Bo 收藏  |  浏览/下载：68/0  |  提交时间：2019/05/08 Indeno[1,2-b] fluorene-6,12-dione-based molecules  Intrinsic hole mobility  Intrinsic electron mobility  Electronic spectra  Density functional theory (dft)  Structure-function relationship   Kinetics and mechanisms of the formation of chlorinated and oxygenated polycyclic aromatic hydrocarbons during chlorination 期刊论文  OAI收割 CHEMICAL ENGINEERING JOURNAL, 2018, 卷号: 351, 页码: 248-257 作者:  Wei, Zongsu;  Wang, Donghong;  Wang, Zijian;  Li, Qiang;  Fu, Thomas   |  收藏  |  浏览/下载：51/0  |  提交时间：2019/06/24 Disinfection  Chlorinated PAH  Oxygenated PAH  Electronic structure theory  "Tailor-made" reference compounds