李浩源 教授/博导
邮箱：lihaoyuan@shu.edu.cn
上海大学微电子学院
个人介绍：
主要从事材料多尺度模拟工作，探索机器学习方法在材料研究中的应用，进行计算软件开发。以第一/通讯作者在Nature Communications、Journal of the American Chemical Society、Angewandte Chemie International Edition、Energy & Environmental Science、National Science Review、Chemical Science、Advanced Functional Materials、ACS Materials Letters等期刊上发表论文30余篇，研究成果被Advanced Science News等新闻媒体选为亮点工作报导。入选上海市海外高层次人才计划、上海市“曙光计划”、上海市“启明星”计划、上海大学伟长学者、Chemical Science 15周年Leading Investigator、Journal of Materials Chemistry C 2022年度Emerging Investigator，主持国家自然科学基金委面上、青年等项目，担任《超越摩尔》期刊青年编委、中国机械工程学会半导体装备分会委员会委员、中国化学会电子信息化学品专业委员会委员，指导学生获得第十九届“挑战杯”全国大学生课外学术科技作品竞赛二等奖。
ORCID：https://orcid.org/0000-0002-2469-5842
谷歌学术：https://scholar.google.com/citations?user=x_z7k4QAAAAJ
主要研究手段：材料和工艺仿真、机器学习和AI Agent、机器人自动化材料制备
主要研究对象：光刻胶、二维聚合物、有机半导体器件
长期招收下列人员：
1. 硕士研究生/直博生（化学、材料、物理、光学、计算机、软件工程、机械工程等背景）
2. 博士研究生（具有机器学习、材料模拟等研究经验）
3. 博士后
4. 科研助理
教育背景：
2015年博士毕业于清华大学
2010年本科毕业于吉林大学
工作经历：
2020年11月–至今 上海大学 特聘教授
2020年1月–2020年10月 亚利桑那大学 研究科学家
2019年6月–2020年1月 佐治亚理工学院 研究科学家
2017年2月–2019年5月 佐治亚理工学院 博士后
2015年8月–2016年12月 阿卜杜拉国王科技大学 博士后
部分毕业生去向：
华为（2024年3名，2025年2名）
宇量昇(2024年1名)
上微（2024年1名）
中芯国际（2024年1名）
芯耀鑫（2025年1名）
香港科技大学（2024年1名）
代表性论文：
(1)Zhang, H.; Lin, N.; Evans, A.; Wang, T.; Pratik, S.; Bredas, J.-L., Li, H.* Hierarchical incremental learning deciphers molecular arrangements in multi-component materials. Nat. Commun., 2025, 16, 9324.
(2)Fu, C.; Xue, J.; Xin, H.; Zhang, J.; Li, H.* Mechanistic Insights into Acid Generation from Nonionic Photoacid Generators for Extreme Ultraviolet and Electron Beam Lithography. J. Phys. Chem. A 2025, 129 (50), 11502–11511.
(3)Xiong, L.; Fu, C.; Tian, J.; Geng, Y.; Han, L.; Zhang, H.; Li, H.* Intrinsic Mechanical Properties of Two-Dimensional Covalent Organic Frameworks. Chem. Sci. 2025, 16 (35), 15913.
(4)Shi, Y.; Tian, J.; Li, H.* MlCOFSyn: A Machine Learning Framework To Facilitate the Synthesis of 2D Covalent Organic Frameworks. J. Chem. Inf. Model. 2025, 65 (12), 6027–6037.
(5)Jiang, Y.; Zhang, H.*; Li, H.* Mechanisms of Li-Ion Transport in Two-Dimensional Covalent Organic Framework-Polyethylene Glycol Composite Electrolytes. Chem. Mater. 2025, 37 (12), 4363–4374.
(6)Wang, Z.; Du, H.; Xin, H.; Xue, J.; Zhang, J.; Li, H.* Microscopic Mechanisms of Reaction-Coupled Acid Diffusion in Chemically Amplified Photoresists. Chem. Mater. 2024, 36 (21), 10841–10849.
(7)Wang, Z.; Du, H.; Evans, A. M.*; Ni, X.; Bredas, J.-L.*; Li, H.* Growth of Two-Dimensional Covalent Organic Frameworks on Substrates: Insight from Microsecond Atomistic Simulations. Chem. Sci. 2024, 15 (42), 17629–17641.
(8)Tian, J.; Treaster, K. A.; Xiong, L.; Wang, Z.; Evans, A. M.*; Li, H.* Taming Two-Dimensional Polymerization by a Machine-Learning Discovered Crystallization Model. Angew. Chem. Int. Ed. 2024, 63 (39), e202408937.
(9)Fu, C.; Du, K.; Xue, J.; Xin, H.; Zhang, J.; Li, H.* Mechanisms of Acid Generation from Ionic Photoacid Generators for Extreme Ultraviolet and Electron Beam Lithography. Phys. Chem. Chem. Phys. 2024, 26 (27), 18547–18556.
(10)Du, K.; Ying, J.; Han, L.; Xue, J.; Xin, H.; Zhang, J.; Li, H.* Accurate and Efficient Evaluation of the Ionization Potentials of Extreme Ultraviolet Photoresists Using Density Functionals and Semi-Empirical Methods. Moore More 2024, 1 (1), 3.
(11)Du, K.; Xiong, L.; Fu, C.; Ni, X.*; Bredas, J.-L.*; Li, H.* Impact of Structural Defects on the Electronic Properties of Two-Dimensional Covalent Organic Frameworks. ACS Mater. Lett. 2024, 6 (2), 335–344.
(12)Pelkowski, C. E.; Natraj, A.; Malliakas, C. D.; Burke, D. W.; Bardot, M. I.; Wang, Z.; Li, H.*; Dichtel, W. R.* Tuning Crystallinity and Stacking of Two-Dimensional Covalent Organic Frameworks through Side-Chain Interactions. J. Am. Chem. Soc. 2023, 145 (40), 21798–21806.
(13)Zhang, H.; Geng, Y.; Huang, J.; Wang, Z.; Du, K.; Li, H.* Charge and Mass Transport Mechanisms in Two-Dimensional Covalent Organic Frameworks (2D COFs) for Electrochemical Energy Storage Devices. Energy Environ. Sci. 2023, 16 (3), 889–951.
(14)Zhang, H.; Li, H.* Lithium-Ion Distribution and Motion in Two-Dimensional Covalent Organic Frameworks: The Example of TAPB-PDA COF. J. Mater. Chem. C 2022, 10 (37), 13834–13843.
(15)Li, H.; Bredas, J.-L.* Impact of Structural Defects on the Elastic Properties of Two-Dimensional Covalent Organic Frameworks (2D COFs) under Tensile Stress. Chem. Mater. 2021, 33 (12), 4529–4540.
(16)Li, H.; Evans, A. M.; Dichtel, W. R.; Bredas, J.-L.* Quantitative Description of the Lateral Growth of Two-Dimensional Covalent Organic Frameworks Reveals Self-Templation Effects. ACS Mater. Lett. 2021, 3 (4), 398–405.
(17)Li, H.; Bredas, J.-L.* Developing Molecular-Level Models for Organic Field-Effect Transistors. Natl. Sci. Rev. 2021, 8 (4), nwaa167.
(18)Li, H.; Sini, G.; Sit, J.; Moulé, A. J.; Bredas, J.-L.* Understanding Charge Transport in Donor/Acceptor Blends from Large-Scale Device Simulations Based on Experimental Film Morphologies. Energy Environ. Sci. 2020, 13 (2), 601–615.
(19)Li, H.; Evans, A. M.; Castano, I.; Strauss, M. J.; Dichtel, W. R.*; Bredas, J.-L.* Nucleation–Elongation Dynamics of Two-Dimensional Covalent Organic Frameworks. J. Am. Chem. Soc. 2020, 142 (3), 1367–1374.
(20)Li, H.; Bredas, J.-L.* Nanoscrolls Formed from Two-Dimensional Covalent Organic Frameworks. Chem. Mater. 2019, 31 (9), 3265–3273.
(21)Li, H.; Bredas, J.-L.* Large Out-of-Plane Deformations of Two-Dimensional Covalent Organic Framework (COF) Sheets. J. Phys. Chem. Lett. 2018, 9 (15), 4215–4220.
(22)Li, H.; Bredas, J.-L.* Modeling of Actual‐Size Organic Electronic Devices from Efficient Molecular‐Scale Simulations. Adv. Funct. Mater. 2018, 28 (29), 1801460.
(23)Li, H.; Tessler, N.; Bredas, J.-L.* Assessment of the Factors Influencing Charge-Carrier Mobility Measurements in Organic Field-Effect Transistors. Adv. Funct. Mater. 2018, 28 (39), 1803096.
(24)Li, H.; Bredas, J.-L.* Quasi-One-Dimensional Charge Transport Can Lead to Nonlinear Current Characteristics in Organic Field-Effect Transistors. J. Phys. Chem. Lett. 2018, 9 (22), 6550–6555.
(25)Li, H.; Bredas, J.-L.* Kinetic Monte Carlo Modeling of Charge Carriers in Organic Electronic Devices: Suppression of the Self-Interaction Error. J. Phys. Chem. Lett. 2017, 8 (11), 2507–2512.
(26)Li, H.; Li, Y.; Li, H.; Bredas, J.-L.* Organic Field‐Effect Transistors: A 3D Kinetic Monte Carlo Simulation of the Current Characteristics in Micrometer‐Sized Devices. Adv. Funct. Mater. 2017, 27 (9), 1605715.
(27)Li, H.; Chavez, A. D.; Li, H.; Li, H.; Dichtel, W. R.*; Bredas, J.-L.* Nucleation and Growth of Covalent Organic Frameworks from Solution: The Example of COF-5. J. Am. Chem. Soc. 2017, 139 (45), 16310–16318.
