Yi-Pei Li Assistant Professor

李奕霈 助理教授
Yi-Pei Li
email: yipeili@ntu.edu.tw
office: Tseng Jiang Hall(N)N416
Lab Info

Computational Chemistry Laboratory

Tseng Jiang Hall(N)N415
  • Education Background

B.S. in Chemical Engineering, National Taiwan University, 2009
Ph.D. in Chemical and Biomolecular Engineering, University of California at Berkeley USA, 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.

  • Recent Research Topic
  • Honor
  1. 指導學生李世晟同學,獲得堉璘獎學金 (2019)
  2. 論文被美國能源部選為NERSC Science Highlight (2019)
  3. Outstanding Scholar Award, Foundation for the Advancement of Outstanding Scholarship, Taiwan (2019)
  4. Graduate Division Conference Travel Grant Award, UC Berkeley (2015)
  1. C. A. Grambow, Y.-P. Li and W. H. Green, “Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach”, The Journal of Physical Chemistry A, 123(27), 5826−5835, 2019(Jun)
  2. M. Keçeli, S. N. Elliott, Y.-P. Li, M. S. Johnson, C. Cavallotti, Y. Georgievskii, W. H. Green, M. Pelucchi, J. M. Wozniak and A. W. Jasper, “Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics”, Proceedings of the Combustion Institute, 37(1), 363-371, 2019(Aug)
  3. Y.-P. Li, K. Han, C. A. Grambow and W. H. Green, “Self-evolving machine: A continuously improving model for molecular thermochemistry”, The Journal of Physical Chemistry A, 123(10), 2142-2152, 2019(Feb)
  4. C. A. Grambow, A. Jamal, Y.-P. Li, W. H. Green, J. Zador and Y. V. Suleimanov, “Unimolecular reaction pathways of a γ-ketohydroperoxide from combined application of automated reaction discovery methods”, Journal of the American Chemical Society, 140(3), 1035-1048, 2018(Dec)
  5. J. G. Howell, Y.-P. Li and A. T. Bell, “Propene metathesis over supported tungsten oxide catalysts: A study of active site formation”, ACS Catalysis, 6(11), 7728-7738, 2016(Oct)
  6. Y.-P. Li, A. T. Bell and M. Head-Gordon, “Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules”, Journal of chemical theory and computation, 12(6), 2861–2870, 2016(May)
  7. Y.-P. Li, M. Head-Gordon and A. T. Bell, “Theoretical Study of 4-(Hydroxymethyl)benzoic Acid Synthesis from Ethylene and 5-(Hydroxymethyl)furoic Acid Catalyzed by Sn-BEA”, ACS Catalysis, 6(8), 5052–5061, 2016(Jun)
  8. Y.-P. Li, J. Gomes, S. Mallikarjun Sharada, A. T. Bell and M. Head-Gordon, “Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies”, The Journal of Physical Chemistry C, 119(4), 1840–1850, 2015(Dec)