| Year |
Citation |
Score |
| 2025 |
Chang HC, Tsai MH, Li YP. Enhancing Activation Energy Predictions under Data Constraints Using Graph Neural Networks. Journal of Chemical Information and Modeling. PMID 39862160 DOI: 10.1021/acs.jcim.4c02319 |
0.367 |
|
| 2024 |
Li SC, Wu H, Menon A, Spiekermann KA, Li YP, Green WH. When Do Quantum Mechanical Descriptors Help Graph Neural Networks to Predict Chemical Properties? Journal of the American Chemical Society. PMID 39106041 DOI: 10.1021/jacs.4c04670 |
0.517 |
|
| 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 |
0.395 |
|
| 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 |
0.498 |
|
| 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 |
0.761 |
|
| 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 |
0.771 |
|
| 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 |
0.701 |
|
| 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 |
0.737 |
|
| 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 |
0.579 |
|
| 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 |
0.423 |
|
| 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 |
0.427 |
|
| 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 |
0.561 |
|
| 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 |
0.535 |
|
| 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 |
0.524 |
|
| 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 |
0.549 |
|
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