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Yi-Pei Li
Yi-Pei Li
Подтвержден адрес электронной почты в домене ntu.edu.tw - Главная страница
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Процитировано
Год
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
8442021
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
2072020
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 …
YP Li, J Gomes, S Mallikarjun Sharada, AT Bell, M Head-Gordon
The Journal of Physical Chemistry C 119 (4), 1840–1850, 2015
1892015
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
1792014
Unimolecular reaction pathways of a γ-ketohydroperoxide from combined application of automated reaction discovery methods
CA Grambow, A Jamal, YP Li, WH Green, J Zádor, YV Suleimanov
Journal of the American Chemical Society 140 (3), 1035-1048, 2018
1092018
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
992019
Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics
M Keçeli, SN Elliott, YP Li, MS Johnson, C Cavallotti, Y Georgievskii, ...
Proceedings of the Combustion Institute 37 (1), 363-371, 2019
862019
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
792016
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
722014
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
612019
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 near …
JY Yeh, BM Matsagar, SS Chen, HL Sung, DCW Tsang, YP Li, KCW Wu
Journal of Catalysis 390, 46-56, 2020
512020
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
492014
Explainable uncertainty quantifications for deep learning-based molecular property prediction
CI Yang, YP Li
Journal of Cheminformatics 15 (1), 13, 2023
432023
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
432016
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
342023
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
322021
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
312021
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
30*2020
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
222021
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
222016
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