buyuxiang
Professor
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Scientific Research
Working-Papers
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Paper Publications
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薛利娟. Symmetry-Breaking Manipulated Channel Ergodicity in Intramolecular Singlet Fission Uncovered Statistically by Molecular Dynamics Samplings. Journal of chemical theory and computation, 3806, 2024.
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薛利娟. Dynamic cooperativity of chromophores in promoting singlet fission in perylenediimide crystals. J. Mater. Chem. C, 15322, 2024.
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王方坤. A Ground-State Dual-Descriptor Strategy for Screening Efficient Singlet Fission Systems. J. Phys. Chem. Lett., 7198, 2024.
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高亮. Competitive Hydration Versus Migration of Pre-hydrated Electrons for CO2 Reduction in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulation. Advanced Theory and Simulations, 2200938, 2024.
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黄海北. Hydrated electrons as nodes in porous clathrate hydrates. THE JOURNAL OF CHEMICAL PHYSICS, 114504, 2024.
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冯逸伟. Modulating electron distributions by integrating ligands with metal molecules in THF. Journal of Molecular Liquids , 123290, 2024.
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郑翔云. Hydrogen-Bonding-Assisted Substituent Engineering for Modulating Magnetic Spin Couplings and Switching in <i>m</i>-Phenylene Nitroxide Diradicals. JOURNAL OF PHYSICAL CHEMISTRY A, 127, 7443, 2024.
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Malik, Rabia. Magnetic coupling modulation in <i>meta</i>-nitroxide-functionalized isoalloxazine magnets with redox-active units as efficient side-modulators. Phys. Chem. Chem. Phys。, 25, 16991, 2024.
Patents
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Published Books
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Research Projects
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单态裂分非平衡结构效应分子动力学模拟研究, 2024-08-23-2028-12-31
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光能转化材料分子设计及功能机制模拟, 2022-05-01-2025-04-30
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污水成分定量分析模块开发, 2021-08-01-2023-08-01
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电磁功能导向的石墨烯衍生物功能化修饰与结构性质表征, 2013-10-01-2016-10-31
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电子包合水合物冰晶材料磁性及调控理论研究, 2018-08-16-2022-12-31
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生物介质中溶剂化电子的结构、动力学及反应性理论研究, 2015-08-17-2019-12-31
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基于核碱修饰的磁性DNA分子设计及其磁耦合机制理论探索, 2013-08-15-2017-12-31
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与生物体中离子跨膜传输相关的钙泵及钙通道机制研究 25, 2006-01-01-2008-12-01
Research Team
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