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Yi-Pei Li - Publications

Affiliations: 
2019 Chemical Engineering Massachusetts Institute of Technology, Cambridge, MA, United States 
 2019- Chemical Engineering National Taiwan University, Taipei, Taipei City, Taiwan 
Area:
Computational Chemistry, Machine Learning
Website:
http://www.che.ntu.edu.tw/che/?p=6891&lang=en
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13 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Li YP, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.396
2021 Ahuja K, Green WH, Li YP. Learning to Optimize Molecular Geometries Using Reinforcement Learning. Journal of Chemical Theory and Computation. PMID 33470813 DOI: 10.1021/acs.jctc.0c00971  0.502
2020 Scalia G, Grambow CA, Pernici B, Li YP, Green WH. Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction. Journal of Chemical Information and Modeling. PMID 32243154 DOI: 10.1021/Acs.Jcim.9B00975  0.758
2019 Grambow CA, Li YP, Green WH. Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach. The Journal of Physical Chemistry. A. PMID 31246465 DOI: 10.1021/Acs.Jpca.9B04195  0.768
2019 Li YP, Han K, Grambow CA, Green WH. Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry. The Journal of Physical Chemistry. A. PMID 30758953 DOI: 10.1021/Acs.Jpca.8B10789  0.699
2017 Grambow CA, Jamal A, Li YP, Green WH, Zádor J, Suleimanov YV. Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods. Journal of the American Chemical Society. PMID 29271202 DOI: 10.1021/Jacs.7B11009  0.735
2016 Li YP, Bell AT, Head-Gordon M. Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules. Journal of Chemical Theory and Computation. PMID 27182658 DOI: 10.1021/Acs.Jctc.5B01177  0.581
2016 Howell JG, Li Y, Bell AT. Propene Metathesis over Supported Tungsten Oxide Catalysts: A Study of Active Site Formation Acs Catalysis. 6: 7728-7738. DOI: 10.1021/Acscatal.6B01842  0.424
2016 Li Y, Head-Gordon M, Bell AT. Theoretical Study of 4-(Hydroxymethyl)benzoic Acid Synthesis from Ethylene and 5-(Hydroxymethyl)furoic Acid Catalyzed by Sn-BEA Acs Catalysis. 6: 5052-5061. DOI: 10.1021/Acscatal.6B01160  0.429
2015 Li YP, Gomes J, Sharada SM, Bell AT, Head-Gordon M. 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 Journal of Physical Chemistry C. 119: 1840-1850. DOI: 10.1021/Jp509921R  0.563
2014 Li YP, Head-Gordon M, Bell AT. Computational study of p -xylene synthesis from ethylene and 2,5-dimethylfuran catalyzed by H-BEA Journal of Physical Chemistry C. 118: 22090-22095. DOI: 10.1021/Jp506664C  0.538
2014 Hanna DG, Shylesh S, Li YP, Krishna S, Head-Gordon M, Bell AT. Experimental and theoretical study of n -butanal self-condensation over ti species supported on silica Acs Catalysis. 4: 2908-2916. DOI: 10.1021/Cs500704B  0.526
2014 Li YP, Head-Gordon M, Bell AT. Analysis of the reaction mechanism and catalytic activity of metal-substituted beta zeolite for the isomerization of glucose to fructose Acs Catalysis. 4: 1537-1545. DOI: 10.1021/Cs401054F  0.551
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