李奕霈 助理教授 / Yi-Pei Li Assistant Professor

Index
李奕霈 助理教授
Yi-Pei Li
電話:(02)3366-3007
傳真:(02)2362-3040
電子郵件:yipeili@ntu.edu.tw
辦公室:化工二館(鄭江樓北棟)N416
研究室資料

計算化學研究室

化工二館(鄭江樓北棟)N415
(02)3366-3031
  • 學經歷

國立台灣大學 化工學士2009
美國加州大學柏克萊分校化學及生物分子工程學系 化工博士2016
麻省理工學院 博士後研究員 2016-2019.7

  • 研究主題

計算化學與反應工程
 
本團隊研究目標為開發電腦演算法生成精準動力學模型並預測化學反應結果。由於複雜反應系統可能包含上千個中間產物,直接使用實驗推導反應機制極其困難。故傳統的動力學模擬經常使用大幅簡化後的反應機制,因此限制了模擬結果的準確度。然而,使用電腦演算法自動生成反應機制可以追蹤所有中間產物,因此可以突破實驗解析度的限制並建立詳盡的動力學模型。本團隊使用量子力學計算及機器學習方法以快速開發精準動力學模型,藉此了解複雜的大型反應系統,並預測反應活性及選擇性。本團隊長期研究目標為利用電腦計算取代部分實驗,模擬不同反應條件、反應物、催化物的反應結果,以降低開發新反應技術所需之時間及實驗成本。

  • 最新研究
  • 榮譽獎項
  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)