| 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 | 907 | 2021 |
| 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 | 213 | 2020 |
| 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 | 199 | 2015 |
| 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 | 180 | 2014 |
| 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 | 112 | 2018 |
| 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 | 103 | 2019 |
| 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 | 87 | 2019 |
| 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 | 79 | 2016 |
| 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 | 73 | 2014 |
| 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 | 63 | 2019 |
| 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 | 56 | 2020 |
| 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 | 49 | 2014 |
| Explainable uncertainty quantifications for deep learning-based molecular property prediction CI Yang, YP Li Journal of Cheminformatics 15 (1), 13, 2023 | 44 | 2023 |
| 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 | 44 | 2016 |
| 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 | 37 | 2023 |
| 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 | 35 | 2021 |
| 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 | 34* | 2020 |
| 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 | 31 | 2021 |
| 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 | 22 | 2021 |
| 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 | 22 | 2016 |
William H. GreenHoyt C. Hottel Professor of Chemical Engineering, MITVerified email at mit.edu