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物质科学与技术学院 [11]

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	First-principles-based microkinetic modeling of methanol steam reforming over Cu(111) and Cu(211): structure sensitive activity and selectivity 期刊论文 DALTON TRANSACTIONS, 2024, 卷号: 53, 期号: 42, 页码: 17190-17199 作者: Zhang, Xinyi; Yang, Bo Adobe PDF(2058Kb) \| 收藏 \| 浏览/下载：240/6 \| 提交时间：2024/10/14 Dehydrogenation Carbon emissions Cu(1 1 1) Density-functional theory calculations Energy emissions First principles Hydrogen Energy Methanol-steam reforming Microkinetic modeling Reaction mechanism Structure-sensitive
	Superconducting Ternary Hydridies in Ca-U-H under High Pressure 预印本 2023 作者: Wu, Juefei; Zhu, Bangshuai; Ding, Chi; Pei, Cuiying; Wang, Qi Adobe PDF(2665Kb) \| 收藏 \| 浏览/下载：149/0 \| 提交时间：2024/06/03 ternary hydrides high pressure superconductivity structure predictions first-principles calculations
	Two pairs of topological Shockley surface bands in the ternary compound SnSb2Te4 期刊论文 PHYSICAL REVIEW B, 2022, 卷号: 106, 期号: 4 作者: Qian, H. J.; Wang, J. M.; Wang, D. Y.; Jiang, Q.; Zha, H. M. Adobe PDF(5166Kb) \| 收藏 \| 浏览/下载：461/0 \| 提交时间：2022/08/08 Antimony compounds Bismuth compounds Photoelectron spectroscopy Tellurium compounds Ternary systems Tin compounds Topology Angle resolved photoemission spectroscopy Bending structures Experimental investigations First principles Spectroscopy measurements Surface bands Ternary compounds Theoretical investigations Tight-binding calculations Type structures
	First-principles study of two new boron nitride structures: C12-BN and O16-BN 期刊论文 CHINESE PHYSICS B, 2022, 卷号: 31, 期号: 2 作者: Wang, Hao; Yin, Yaru; Yang, Xiong; Guo, Yanrui; Zhang, Ying Adobe PDF(1556Kb) \| 收藏 \| 浏览/下载：279/1 \| 提交时间：2022/02/11 new boron nitride phase first-principles calculations mechanical properties electric properties
	Enhanced orbital anisotropy through the proximity to a SrTi O3 layer in the perovskite iridate superlattices 期刊论文 PHYSICAL REVIEW B, 2021, 卷号: 104, 期号: 7 作者: Huang, Wencheng; Liu, Wanling; Shao, Yu-Cheng; Feng, Xuefei; Zhang, Nian Adobe PDF(3021Kb) \| 收藏 \| 浏览/下载：713/215 \| 提交时间：2021/12/03 Anisotropy Binary alloys Calculations Charge transfer Degrees of freedom (mechanics) Electronic structure Perovskite Strontium titanates X ray absorption spectroscopy X rays First principles calculation Measurement geometry Orbital degree of freedom Orbital hybridization Out of plane compression Photon polarization Soft x ray absorption spectroscopies Structural constraints
	Heterostructures of MXenes and CoN x-Graphene as highly active electrocatalysts for hydrogen evolution reaction in alkaline media 期刊论文 JOURNAL OF APPLIED ELECTROCHEMISTRY, 2021, 卷号: 51, 期号: 6, 页码: 871-878 作者: Li, Shaoyu; Wang, Ya; Wang, Hua; Zhang, Qingyun; Zhang, Zhengzhong Adobe PDF(1528Kb) \| 收藏 \| 浏览/下载：274/1 \| 提交时间：2021/12/03 Calculations Charge transfer Dissociation Electrocatalysts Electrolysis Energy conversion Graphene Hybrid materials Hydrogen evolution reaction Molecules Monolayers Titanium compounds Charge transfer kinetics Dissociation barrier First principles calculation Hydrogen based energy sources Interfacial couplings Rate limiting steps Two dimensional materials Water dissociation Hydrogen evolution Heterostructures CoNx-Graphene/MXenes Density functional theory Codoped graphene
	Surface charge induced Dirac band splitting in a charge density wave material (TaSe4)2 i 期刊论文 PHYSICAL REVIEW RESEARCH, 2021, 卷号: 3, 期号: 1 作者: Yi, Hemian; Huang, Zengle; Shi, Wujun; Min, Lujin; Wu, Rui Adobe PDF(7226Kb) \| 收藏 \| 浏览/下载：576/189 \| 提交时间：2021/12/03 Calculations Charge density Charge density waves Metal insulator boundaries Metal insulator transition Photoelectron spectroscopy Selenium compounds Surface charge Tantalum compounds Topology Angle resolved photoemission spectroscopy Characteristic temperature Charge density wave material First Brillouin zone First principles calculation Metal insulator phase transition Quasi one dimensional Topological properties
	The effects of impurities on the generalized stacking fault energy of InP by first-principles calculation 期刊论文 MATERIALS LETTERS, 2021, 卷号: 287, 页码: #VALUE! 作者: Wang, Chengru; Wu, Han; Zhu, Hong; Sun, Yan-Ting; Xie, Chaoying Adobe PDF(1387Kb) \| 收藏 \| 浏览/下载：363/5 \| 提交时间：2021/04/01 Indium phosphide Impurity Stacking faults First-principles calculations
	On-Surface Synthesis of All-cis Standing Phenanthrene Polymers upon Selective C-H Bond Activation 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2020, 卷号: 11, 期号: 13, 页码: 5022-5028 作者: Du, Qingyang; Pu, Weiwen; Sun, Zhaoru; Yu, Ping Adobe PDF(5934Kb) \| 收藏 \| 浏览/下载：434/7 \| 提交时间：2020/07/30 Activation analysis Anthracene Calculations Chemical activation Conformations Conjugated polymers Molecular structure Molecules Synthesis (chemical)CH-bond activation Cis configurations Conjugated structures First-principles calculation Molecular architecture Molecular frameworks Molecule substrate interactions Precise fabrications
	Ab initio investigation of pressure-induced structural transitions and electronic evolution of Th3N4 期刊论文 HIGH PRESSURE RESEARCH, 2020, 卷号: 40, 期号: 2, 页码: 267-282 作者: Zhang, Yue; Guo, Yongliang; Liao, Zhiguang; Liu, Changdong; Huai, Ping 收藏 \| 浏览/下载：322/0 \| 提交时间：2020/06/01 Structure prediction phase transitions mechanical properties electronic properties first-principles calculations

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