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李奕霈 副教授 / Yi-Pei Li Associate Professor

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李奕霈 副教授 / Yi-Pei Li Associate Professor

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計算化學研究室 Computational Chemistry Lab 二館 計算化學與反應工程 Computational Chemistry and Reaction Engineering (02)3366-3007 BLDG.II (02)3366-3055 yipeili@ntu.edu.tw N301 李奕霈 Yi-Pei Li 化工二館(鄭江樓) CheE BLDG.II 副教授 Associate Professor N416

  • Introduction

    • Education Background
      • National Taiwan University, B.S. in Chemical Engineering, 2009
      • University of California at Berkeley USA, Ph.D. in Chemical and Biomolecular Engineering, 2016
      • Department of Chemical Engineering Massachusetts Institute of Technology, Postdoctoral Associate，2016-2019.7

     

    • Research Topic
      • Computational Chemistry and Reaction Engineering
        The goal of our research is to develop algorithms to rapidly generate kinetic models that can accurately simulate reaction systems. Because a complex reaction system could potentially involve thousands of kinetically significant chemical species, it is difficult to experimentally derive a detailed kinetic model that incorporates all the important reaction channels. Therefore, models derived by experiments are often heavily simplified and may fail to predict detailed chemistry of a large reaction network. Computer-generation of kinetic models should allow us to overcome this problem since it can keep track of all the important species, and thus can help us to move beyond the resolution limitations of experimental techniques. By combining quantum mechanical calculations and machine learning algorithms, we are dedicated to making it practical to accurately predict the reaction activity and selectivity of complex systems, based on fundamental understanding of the detailed chemistry. The long-term goal of our research is to allow one to use simulations to quickly test many hypotheses in a high-throughput manner, and facilitates the development of reaction technology by replacing some of the many required experiments.

  • Honor

    2025 Outstanding Reviewer for RSC Digital Discovery
    2025 ACS Engineering Au’s Rising Stars in Chemical Engineering
    2025 R&D Service Platform Highlight Award (研發服務平台亮點成果獎), National Institutes of Applied Research, Taiwan
    2024 LCY Distinguished Young Professor Award (李長榮學術研究傑出青年教授獎), Taiwan Institute of Chemical Engineers
    2024 Academy Encouraged Award (學術勵進獎), Taiwan Institute of Chemical Engineers
    2024 Excellent Young Scholar (優秀年輕學者計畫), National Science and Technology Council, Taiwan
    2024 Readers’ Choice Award in Physical Sciences, International Journal of Chemical Kinetics
    2023 Young Scholar Award (優秀青年獎), Catalysis Society of Taiwan
    2022 Young Investigator Award, Taipei International Conference in Catalysis
    2019 NERSC Science Highlight, Department of Energy, USA
    2019 Outstanding Young Scholar Award (積極爭取國外優秀年輕學者獎), Foundation for the Advancement of Outstanding Scholarship, Taiwan
    2019 Young Scholar Fellowship (愛因斯坦計畫), Ministry of Science and Technology, Taiwan

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    Last Updated

    2026-06-12
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