Prof. Yi Liu | Anti-Microbial Materials | Excellence in Research

Professor at Shanghai University, China

Prof. Liu Yi is a distinguished materials scientist specializing in data-driven materials design. His research integrates high-throughput computation (DFT and MD), AI/machine learning, and high-throughput experimental approaches to develop advanced materials, including alloys, catalysts, nanomaterials, and combustion-related materials. He has extensive international experience, having worked in China, the US, Canada, Germany, and Japan.

Publication Profile 

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Educational Background 🎓

• Ph.D. in Materials Science – Institute of Metal Research, Chinese Academy of Sciences, China (1993-1997)
• M.S. in Materials Science – Northeastern University, China (1992-1995)
• B.S. in Materials Science – Northeastern University, China (1988-1992)

Professional Experience 💼

• Shanghai University, China – Professor (2015–Present)
• University of Shanghai for Science and Technology, China – Professor (2012–2015)
• California Institute of Technology, US – Senior Researcher (2006–2012)
• University of Western Ontario, Canada – Postdoctoral Researcher (2003–2005)
• Juelich Research Center, Germany – Postdoctoral Researcher (2002–2003)
• Nagoya University, Japan – Postdoctoral Researcher (1997–2002)

Research Interests 🔬

• Data-driven materials design
• High-throughput computational methods (DFT, MD)
• AI and machine learning in materials science
• High-throughput experimentation
• Development of alloys, catalysts, combustion materials, and nanomaterials

Conclusion🌟

Prof. Liu Yi is an accomplished researcher with a strong academic background and extensive global experience in materials science. His work in AI-driven materials discovery and high-throughput experimentation has contributed to advancements in alloys, nanomaterials, and catalysts. With numerous high-impact publications, he remains a leading expert in computational and experimental materials research.

Publications 📚

📗 Green solid-state synthesis of Cu₄O₃/biochar composites with high antimicrobial activity
📰 Green Chemistry | 📅 2025 | 📄 Journal article
🔗 DOI: 10.1039/D4GC04616A
👨‍🔬 Contributors: Ke Sun, Wenyi Yang, Yiheng Shen, Zihan Wang, Yindian Wang, Hongxia Chen, Yi Liu

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📘 Re enhancement effects: Development of a ReaxFFNiAlRe reactive force field for Ni-based superalloys
📰 Acta Materialia | 📅 2025-02 | 📄 Journal article
🔗 DOI: 10.1016/j.actamat.2025.120712
👨‍🔬 Contributors: Wan Du, Xue Fan, Bin Xiao, Junxi Sun, Qingqing Wang, Yuchao Tang, Limin Zhang, William A. Goddard, Yi Liu

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📕 Accelerating materials discovery for electrocatalytic water oxidation via center-environment deep learning in spinel oxides
📰 Journal of Materials Chemistry A | 📅 2024 | 📄 Journal article
🔗 DOI: 10.1039/D4TA02771J
👨‍🔬 Contributors: Yihang Li, Xinying Zhang, Tao Li, Yingying Chen, Yi Liu, Lingyan Feng

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📙 Reconstructive metal–semiconductor phase transition between nonlayered and layered tungsten dinitride
📰 Applied Physics Letters | 📅 2024-09-23 | 📄 Journal article
🔗 DOI: 10.1063/5.0216526
👨‍🔬 Contributors: Xiaoting Tang, Shijie Wang, Jun Zhou, Lee A. Burton, Yuanping Feng, Yi Liu

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📒 Detailed Reaction Kinetics for Hydrocarbon Fuels: The Development and Application of the ReaxFFCHO-S22 Force Field for C/H/O Systems with Enhanced Accuracy
📰 The Journal of Physical Chemistry A | 📅 2024-06-27 | 📄 Journal article
🔗 DOI: 10.1021/acs.jpca.4c01924
👨‍🔬 Contributors: Qingqing Wang, Qi He, Bin Xiao, Dong Zhai, Yiheng Shen, Yi Liu, William A. Goddard III

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📓 Element-configuration dependent first-principles machine learning studies of multiple alloying effects on the structure stability of Co₃(Al, W)
📰 Computational Materials Science | 📅 2024-01 | 📄 Journal article
🔗 DOI: 10.1016/j.commatsci.2023.112767
👨‍🔬 Contributors: Jing Guo, Bin Xiao, Yuchao Tang, Yihang Li, Dong Zhai, Xue Fan, Yi Liu

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📔 Carbon nanowires made by the insertion-and-fusion method toward carbon–hydrogen nanoelectronics
📰 Nanoscale | 📅 2023 | 📄 Journal article
🔗 DOI: 10.1039/D3NR00386H
👨‍🔬 Contributors: Fu Liu, Qingqing Wang, Yuchao Tang, Wan Du, Weiwei Chang, Zewei Fu, Xinluo Zhao, Yi Liu

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📜 A literature-mining method of integrating text and table extraction for materials science publications
📰 Computational Materials Science | 📅 2023-10 | 📄 Journal article
🔗 DOI: 10.1016/j.commatsci.2023.112441
👨‍🔬 Contributors: Rui Zhang, Jiawang Zhang, Qiaochuan Chen, Bing Wang, Yi Liu, Quan Qian, Deng Pan, Jinhua Xia, Yinggang Wang, Yuexing Han

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📄 One-pot green solid-state synthesis of Cu₂O/microcrystalline cellulose composite with high anti-pathogenic activity
📰 Preprint | 📅 2023-09-22
🔗 DOI: 10.21203/rs.3.rs-3361171/v1
👨‍🔬 Contributors: Yi Liu, Ke Sun, Han Hu, Zirong He, Zhuojun Xiao, Xiaoqian Jin, Chen Zheng

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📑 Anti-Stokes Raman Scattering of the Smallest Carbon Nanowires Made of Long Linear Carbon Chains Inserted inside Single-Walled Carbon Nanotubes
📰 The Journal of Physical Chemistry C | 📅 2023-06-29 | 📄 Journal article
🔗 DOI: 10.1021/acs.jpcc.3c00949
👨‍🔬 Contributors: Weiwei Chang, Tao Luo, Tianxiang Zhu, Qianqian Li, Bo Lu, Zhen-Yan Deng, Yi Liu, Takahiro Maruyama, Xinluo Zhao

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📊 Center-environment deep transfer machine learning across crystal structures: from spinel oxides to perovskite oxides
📰 npj Computational Materials | 📅 2023-06-22 | 📄 Journal article
🔗 DOI: 10.1038/s41524-023-01068-7
👨‍🔬 Contributors: Yihang Li, Ruijie Zhu, Yuanqing Wang, Lingyan Feng, Yi Liu

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📜 Development of a Ni–Al reactive force field for Ni-based superalloy: revealing electrostatic effects on mechanical deformation
📰 Journal of Materials Research and Technology | 📅 2023-05 | 📄 Journal article
🔗 DOI: 10.1016/j.jmrt.2023.04.038
👨‍🔬 Contributors: Wan Du, Xue Fan, Hui Li, Dong Zhai, Yi Liu

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📘 Lattice-Directed Selective Synthesis of Acetylenic and Diacetylenic Organometallic Polyynes
📰 Chemistry of Materials | 📅 2022-02-22 | 📄 Journal article
🔗 DOI: 10.1021/acs.chemmater.1c04015
👨‍🔬 Contributors: Xin Yu, Qiang Sun, Mengxi Liu, Wan Du, Yi Liu, Liangliang Cai, Zeqi Zha, Jinliang Pan, Faming Kang, Wenze Gao et al.

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