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Yi-Pei Li
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
6432021
Analysis of the reaction mechanism and catalytic activity of metal-substituted beta zeolite for the isomerization of glucose to fructose
YP Li, M Head-Gordon, AT Bell
Acs Catalysis 4 (5), 1537-1545, 2014
1672014
Evaluating scalable uncertainty estimation methods for deep learning-based molecular property prediction
G Scalia, CA Grambow, B Pernici, YP Li, WH Green
Journal of chemical information and modeling 60 (6), 2697-2717, 2020
1652020
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 Oscillatorá…
YP Li, J Gomes, S Mallikarjun Sharada, AT Bell, M Head-Gordon
The Journal of Physical Chemistry C 119 (4), 1840–1850, 2015
1582015
Unimolecular reaction pathways of a γ-ketohydroperoxide from combined application of automated reaction discovery methods
CA Grambow, A Jamal, YP Li, WH Green, J Zßdor, YV Suleimanov
Journal of the American Chemical Society 140 (3), 1035-1048, 2018
1012018
Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach
CA Grambow, YP Li, WH Green
The Journal of Physical Chemistry A 123 (27), 5826−5835, 2019
862019
Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics
M Kešeli, SN Elliott, YP Li, MS Johnson, C Cavallotti, Y Georgievskii, ...
Proceedings of the Combustion Institute 37 (1), 363-371, 2019
772019
Propene metathesis over supported tungsten oxide catalysts: A study of active site formation
JG Howell, YP Li, AT Bell
ACS Catalysis 6 (11), 7728-7738, 2016
712016
Computational Study of p-Xylene Synthesis from Ethylene and 2,5-Dimethylfuran Catalyzed by H-BEA
YP Li, M Head-Gordon, AT Bell
The Journal of Physical Chemistry C 118 (38), 22090-22095, 2014
712014
Self-evolving machine: A continuously improving model for molecular thermochemistry
YP Li, K Han, CA Grambow, WH Green
The Journal of Physical Chemistry A 123 (10), 2142-2152, 2019
542019
Experimental and Theoretical Study of n-Butanal Self-Condensation over Ti Species Supported on Silica
DG Hanna, S Shylesh, YP Li, S Krishna, M Head-Gordon, AT Bell
ACS catalysis 4 (9), 2908-2916, 2014
472014
Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules
YP Li, AT Bell, M Head-Gordon
Journal of chemical theory and computation 12 (6), 2861–2870, 2016
442016
Synergistic effects of Pt-embedded, MIL-53-derived catalysts (Pt@ Al2O3) and NaBH4 for water-mediated hydrogenolysis of biomass-derived furfural to 1, 5-pentanediol at neará…
JY Yeh, BM Matsagar, SS Chen, HL Sung, DCW Tsang, YP Li, KCW Wu
Journal of Catalysis 390, 46-56, 2020
422020
Diels‐Alder Conversion of Acrylic Acid and 2,5‐Dimethylfuran to para‐Xylene over Heterogeneous Bi‐BTC Metal‐Organic Framework (MOF) Catalysts under Mild Conditions
JY Yeh, SS Chen, SC Li, CH Chen, T Shishido, DCW Tsang, Y Yamauch, ...
Angewandte Chemie International Edition, 2020
27*2020
Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software
AG Dana, MS Johnson, JW Allen, S Sharma, S Raman, M Liu, CW Gao, ...
International Journal of Chemical Kinetics 55 (6), 300-323, 2023
242023
Explainable uncertainty quantifications for deep learning-based molecular property prediction
CI Yang, YP Li
Journal of Cheminformatics 15 (1), 13, 2023
242023
Learning to optimize molecular geometries using reinforcement learning
K Ahuja, WH Green, YP Li
Journal of Chemical Theory and Computation 17 (2), 818-825, 2021
242021
Proton-conductive cerium-based metal–organic frameworks
WH Ho, SC Li, YC Wang, TE Chang, YT Chiang, YP Li, CW Kung
ACS Applied Materials & Interfaces 13 (46), 55358-55366, 2021
232021
Theoretical Study of 4-(Hydroxymethyl)benzoic Acid Synthesis from Ethylene and 5-(Hydroxymethyl)furoic Acid Catalyzed by Sn-BEA
YP Li, M Head-Gordon, AT Bell
ACS Catalysis 6 (8), 5052–5061, 2016
212016
Understanding the catalytic activity of microporous and mesoporous zeolites in cracking by experiments and simulations
SC Li, YC Lin, YP Li
Catalysts 11 (9), 1114, 2021
162021
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