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李奕霈 副教授 / Yi-Pei Li Associate Professor
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台大化工系網站英文版
Home
About Us
History
Introduction
Overview
Statistics
Tseng Jiang Hall
Statistical table of number of students and graduates
Member
Department Chair
Faculty
Staff
Prospective Student
Undergraduate Program
Master Program
Ph.D. Program
Transferring to Our Department
International Students
School Transfer Exam
Education
Education
Undergraduate Program Course Overview
Graduate Program Course Overview
English Courses
Advisee
Fellowship Opportunity
Software
Teaching Labs
International Exchange Activities
For High School Students
Department Introduction
Admission Methods
Course Intoduction
Research Introduction
Department Outer Activities
Department Inner Activities
Future Outlook
High school students visiting
Common Questions
Meeting Room Reservation & Research Labs
Meeting Room Reservation
Research Labs
Equipments
Equipment Information
Reservation & Announcement
Registriation Forms
Fee & Rules
Forms
Forms
Safety Documents
ChE Alumni
Latest News
About Us
Outstanding Alumni
Activities
Contact
Donation
Perpetual Fund
Department Development
Alumni Association Fund
Chemical Engineering Building Renovation Project
Contact
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李奕霈 副教授 / Yi-Pei Li Associate Professor
李奕霈 副教授 / Yi-Pei Li Associate Professor
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教授資料
李奕霈 副教授
Yi-Pei Li
PHONE.
(02)3366-3007
FAX.
(02)2362-3040
EMAIL.
yipeili@ntu.edu.tw
OFFICE.
化工二館
(鄭江樓北棟)N416
LAB
計算化學研究室
LOCATION.
化工二館(鄭江樓北棟)N415
PHONE.
(02)3366-3031
Introduction
Honor
Publications
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
指導學生李世晟同學,獲得堉璘獎學金 (2019)
論文被美國能源部選為NERSC Science Highlight (2019)
Outstanding Scholar Award, Foundation for the Advancement of Outstanding Scholarship, Taiwan (2019)
Graduate Division Conference Travel Grant Award, UC Berkeley (2015)
Publications
檢視近五年著作詳細資訊,請點我!
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)
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)
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)
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)
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)
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)
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)
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)