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	Energy-Transfer Enabled 1,4-Aryl Migration 期刊论文 ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2025, 卷号: 64, 期号: 3 作者: Shu-Ya Wen; Jun-Jie Chen; Yu Zheng; Jia-Xun Han; Huan-Ming Huang Adobe PDF(1372Kb) \| 收藏 \| 浏览/下载：279/9 \| 提交时间：2024/11/04 Radical Energy transfer catalysis Aryl migration Functional group translocation Rearrangement
	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：284/6 \| 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
	Full-potential screened spherical wave based muffin-tin orbital method for density functional theory 期刊论文 PHYSICAL REVIEW B, 2024, 卷号: 110, 期号: 15 作者: Zhang, Aixia; Zhang, Qingyun; Zhang, Yu; Chen, Zhiyi; Wu, Yong Adobe PDF(669Kb) \| 收藏 \| 浏览/下载：277/7 \| 提交时间：2024/11/04 Electron density measurement Hamiltonians Lattice constants Lattice theory Negative ions Orbital calculations Positive ions Spheres Terbium alloys Accurate calculations Density-functional-theory Electron density functional theories Hamiltonian energy High-accuracy Orbital method Orbitals Spherical waves Tight binding Total energy
	Substantial Energy Band Modulation of Semiconducting Hexagonal GaTe Quantum Wells by Layer Thickness and Mirror Twin Boundaries 期刊论文 ACS NANO, 2024, 卷号: 18, 期号: 31, 页码: 20591-20599 作者: Quan, Wenzhi; Lu, Yue; Wu, Qilong; Cheng, Yujin; Hu, Jingyi Adobe PDF(8504Kb) \| 收藏 \| 浏览/下载：288/3 \| 提交时间：2024/08/09 Defects Density functional theory Electronic properties Energy gap Mirrors Molecular beams Quantum theory Scanning tunneling microscopy Semiconductor doping Semiconductor quantum wells Van der Waals forces Hexagonal gate Mirror twin boundary Molecular-beam epitaxy Quantum-well state Quantum-wells Scanning tunneling microscopy/spectroscopy Substantial energy Twin boundaries Ultra-thin Van der Waal
	Understanding 2p core-level excitons of late transition metals by analysis of mixed-valence copper in a metal-organic framework 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 卷号: 26, 期号: 15, 页码: 11980-11987 作者: Wang, Han; Su, Gregory M.; Barnett, Brandon R.; Drisdell, Walter S.; Long, Jeffrey R. Adobe PDF(806Kb) \| 收藏 \| 浏览/下载：223/4 \| 提交时间：2024/04/26 Binding energy Copper Decay (organic) Density functional theory Excited states Excitons X ray absorption Absorption onset Early-transition metals Energy High oxidation state Late transition metals Metalorganic frameworks (MOFs) Mixed-valence copper Spectra's Time dependent density functional theory calculations X-ray absorption spectrum
	Popping and Locking: Balanced Rigidity and Porosity of Zeolitic Imidazolate Frameworks for High-Productivity Methane Purification 期刊论文 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2024, 卷号: 146, 期号: 16, 页码: 11225-11234 作者: Tongtong Xu; Wentao Jiang; Yu Tao; Mahmoud Abdellatief; Kyle E. Cordova Adobe PDF(9375Kb) \| 收藏 \| 浏览/下载：356/14 \| 提交时间：2024/04/07 Binding energy Density functional theory Economic and social effects Gas adsorption Hydrogen bonds Locks (fasteners) Methane Porosity Porous materials Rigidity Single crystals X ray diffraction Biogas upgrading CH 4 Designability Dynamic limits High productivity Locking mechanism Pressure swing adsorption Separation performance Trade off Zeolitic imidazolate frameworks
	Confinement of CsPbBr3 Perovskite Nanocrystals into Extra-large-pore Zeolite for Efficient and Stable Photocatalytic Hydrogen Evolution 期刊论文 ANGEWANDTE CHEMIE - INTERNATIONAL EDITION, 2024, 卷号: 63, 期号: 15 作者: Gao, Shiqin; Wang, Bolun; Chen, Feijian; He, Guangyuan; Zhang, Tianjun Adobe PDF(1507Kb) \| 收藏 \| 浏览/下载：217/0 \| 提交时间：2024/03/08 Density functional theory Design for testability Energy gap Energy harvesting Lead compounds Metal halides Nanocrystals Perovskite Photocatalytic activity Zeolites Active site Catalytic efficiencies Extra-large pores H 2 evolution Halide perovskites Hydrogen evolution reactions Nanoconfinements Optoelectronics property Photocatalytic hydrogen evolution Pore zeolites
	Emergence of quantum confinement in topological kagome superconductor CsV3Sb5 期刊论文 COMMUNICATIONS MATERIALS, 2024, 卷号: 5, 期号: 1 作者: Cai, Yongqing; Wang, Yuan; Hao, Zhanyang; Liu, Yixuan; Sui, Xuelei Adobe PDF(6714Kb) \| 收藏 \| 浏览/下载：601/116 \| 提交时间：2024/04/12 Band structure Density functional theory Electronic structure Photoelectron spectroscopy Quantum confinement Semiconductor quantum wells Superconducting materials Topology Angle resolved photoemission spectroscopy Continuous energy Density functional theory simulations Discrete energy levels Electronic.structure Motion of electrons Spectroscopy measurements Structures and properties Surface electronic structures Two-dimensional
	Anisotropic Charge Migration on Perovskite Oxysulfide for Boosting Photocatalytic Overall Water Splitting 期刊论文 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2024, 卷号: 146, 期号: 6, 页码: 4068-4077 作者: Zhang, Jiaming; Liu, Kaiwei; Zhang, Boyang; Zhang, Jifang; Liu, Meng Adobe PDF(8305Kb) \| 收藏 \| 浏览/下载：267/8 \| 提交时间：2024/02/23 Anisotropy Conversion efficiency Density functional theory Electric fields Hydrogen production Light absorption Nanosheets Perovskite Solar energy conversion Solar power generation Solid state reactions Charge migration Charge-separation Co catalysts Narrow bandgap Photo-catalytic Photo-deposition Solar energy conversions Solid-state reactions Synthesised Water splitting
	Computational Screening of Single-Atom Doped In2O3 Catalysts for the Reverse Water Gas Shift Reaction 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 卷号: 26, 期号: 1, 页码: 381-389 作者: Yuchen Wang; Shenggang Li Adobe PDF(2176Kb) \| 收藏 \| 浏览/下载：344/1 \| 提交时间：2023/12/01 Adsorption Atoms Catalyst activity Chemical shift Computation theory Density functional theory Dissociation Energy barriers Indium compounds Iridium compounds Nickel oxide Oxygen vacancies Water gas shift Cubic phase Density-functional theory calculations Metal sites Metal-doped Oxygen vacancy formation energies Reverse water-gas shift reaction Single-atoms Site screening Valuable chemicals ]+ catalyst

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