| Noncovalent interactions in organocatalysis and the prospect of computational catalyst design SE Wheeler, TJ Seguin, Y Guan, AC Doney Accounts of chemical research 49 (5), 1061-1069, 2016 | 339 | 2016 |
| Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost PCS John, Y Guan, Y Kim, S Kim, RS Paton Nature communications 11 (1), 1-12, 2020 | 204 | 2020 |
| AARON: An Automated Reaction Optimizer for New Catalysts Y Guan, VM Ingman, BJ Rooks, SE Wheeler Journal of chemical theory and computation 14 (10), 5249-5261, 2018 | 133 | 2018 |
| Message-passing neural networks for high-throughput polymer screening PC St. John, C Phillips, TW Kemper, AN Wilson, Y Guan, MF Crowley, ... The Journal of chemical physics 150 (23), 234111, 2019 | 105 | 2019 |
| Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors Y Guan, CW Coley, H Wu, R Duminda, E Heid, TJ Struble, L Pattanaik, ... Chemical Science, 2020 | 101 | 2020 |
| Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules PCS John, Y Guan, Y Kim, BD Etz, S Kim, RS Paton Scientific Data 7 (1), 1-6, 2020 | 71 | 2020 |
| Multi‐Responsive Polypeptidosome: Characterization, Morphology Transformation, and Triggered Drug Delivery G Liu, L Zhou, Y Guan, Y Su, CM Dong Macromolecular rapid communications 35 (19), 1673-1678, 2014 | 66 | 2014 |
| Real-time prediction of 1 H and 13 C chemical shifts with DFT accuracy using a 3D graph neural network Y Guan, SVS Sowndarya, LC Gallegos, PCS John, RS Paton Chemical Science 12 (36), 12012-12026, 2021 | 64 | 2021 |
| Automated Quantum Mechanical Predictions of Enantioselectivity in a Rhodium‐Catalyzed Asymmetric Hydrogenation Y Guan, SE Wheeler Angewandte Chemie International Edition 56 (31), 9101-9105, 2017 | 51 | 2017 |
| Evaluating and clustering retrosynthesis pathways with learned strategy Y Mo, Y Guan, P Verma, J Guo, ME Fortunato, Z Lu, CW Coley, KF Jensen Chemical Science 12 (4), 1469-1478, 2021 | 49 | 2021 |
| Predicting Infrared Spectra with Message Passing Neural Networks C McGill, M Forsuelo, Y Guan, WH Green Journal of Chemical Information and Modeling, 2021 | 45 | 2021 |
| Stacked homodimers of substituted contorted hexabenzocoronenes and their complexes with C 60 fullerene D Sepúlveda, Y Guan, U Rangel, SE Wheeler Organic & biomolecular chemistry 15 (28), 6042-6049, 2017 | 17 | 2017 |
| The Single‐Component Flavin Reductase/Flavin‐Dependent Halogenase AetF is a Versatile Catalyst for Selective Bromination and Iodination of Arenes and Olefins Y Jiang, HM Snodgrass, YS Zubi, CV Roof, Y Guan, D Mondal, ... Angewandte Chemie, 2022 | 16 | 2022 |
| Conformational behavior and stacking interactions of contorted polycyclic aromatics Y Guan, ML Jones, AE Miller, SE Wheeler Physical Chemistry Chemical Physics 19 (28), 18186-18193, 2017 | 16 | 2017 |
| Disulfide‐centered star‐shaped polypeptide‐PEO block copolymers for reduction‐triggered drug release X Chang, L Liu, Y Guan, CM Dong Journal of Polymer Science Part A: Polymer Chemistry 52 (14), 2000-2010, 2014 | 16 | 2014 |
| Hyperbranched polylysine: Synthesis, mechanism and preparation for NIR-absorbing gold nanoparticles Y Ge, P Li, Y Guan, CM Dong Chinese Chemical Letters 30 (7), 1428-1431, 2019 | 13 | 2019 |
| Intercolumnar Interactions Control the Local Orientations within Columnar Stacks of Sumanene and Sumanene Derivatives Y Guan, SE Wheeler The Journal of Physical Chemistry C 121 (15), 8541-8547, 2017 | 11 | 2017 |
| SNAr Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical Threshold Y Guan, T Lee, K Wang, S Yu, JC McWilliams Journal of Chemical Information and Modeling 63 (12), 3751-3760, 2023 | 6 | 2023 |
| Experimental and computational studies of the production of 1, 3-butadiene from 2, 3-butanediol using SiO2-supported H3PO4 derivatives JV Alegre-Requena, GR Hafenstine, X Huo, Y Guan, J Stunkel, ... Chemical Engineering Journal 466, 143346, 2023 | 1 | 2023 |
| Experimental and computational studies of the production of 1, 3-butadiene from bio-2, 3-butanediol using SiO2-supported H3PO4derivatives JVA Requena, S Kim, Y Guan, X Huo, J Stunkel, D Vardon, R Paton ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
