| Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning AF Zahrt, JJ Henle, BT Rose, Y Wang, WT Darrow, SE Denmark Science 363 (6424), eaau5631, 2019 | 535 | 2019 |
| Structural, kinetic, and computational characterization of the elusive arylpalladium (II) boronate complexes in the Suzuki–Miyaura reaction AA Thomas, H Wang, AF Zahrt, SE Denmark Journal of the American Chemical Society 139 (10), 3805-3821, 2017 | 187 | 2017 |
| Quantitative structure–selectivity relationships in enantioselective catalysis: past, present, and future AF Zahrt, SV Athavale, SE Denmark Chemical reviews 120 (3), 1620-1689, 2019 | 165 | 2019 |
| Elucidating the role of the boronic esters in the Suzuki–Miyaura reaction: structural, kinetic, and computational investigations AA Thomas, AF Zahrt, CP Delaney, SE Denmark Journal of the American Chemical Society 140 (12), 4401-4416, 2018 | 149 | 2018 |
| Development of a computer-guided workflow for catalyst optimization. descriptor validation, subset selection, and training set analysis JJ Henle, AF Zahrt, BT Rose, WT Darrow, Y Wang, SE Denmark Journal of the American Chemical Society 142 (26), 11578-11592, 2020 | 79 | 2020 |
| Dreams, false starts, dead ends, and redemption: a chronicle of the evolution of a chemoinformatic workflow for the optimization of enantioselective catalysts NI Rinehart, AF Zahrt, JJ Henle, SE Denmark Accounts of chemical research 54 (9), 2041-2054, 2021 | 50 | 2021 |
| A machine-learning tool to predict substrate-adaptive conditions for Pd-catalyzed C–N couplings NI Rinehart, RK Saunthwal, J Wellauer, AF Zahrt, L Schlemper, AS Shved, ... Science 381 (6661), 965-972, 2023 | 47 | 2023 |
| Machine-learning-guided discovery of electrochemical reactions AF Zahrt, Y Mo, KY Nandiwale, R Shprints, E Heid, KF Jensen Journal of the American Chemical Society 144 (49), 22599-22610, 2022 | 45 | 2022 |
| Continuous stirred-tank reactor cascade platform for self-optimization of reactions involving solids KY Nandiwale, T Hart, AF Zahrt, AMK Nambiar, PT Mahesh, Y Mo, ... Reaction Chemistry & Engineering 7 (6), 1315-1327, 2022 | 43 | 2022 |
| Cautionary guidelines for machine learning studies with combinatorial datasets AF Zahrt, JJ Henle, SE Denmark ACS Combinatorial Science 22 (11), 586-591, 2020 | 41 | 2020 |
| Evaluating continuous chirality measure as a 3D descriptor in chemoinformatics applied to asymmetric catalysis AF Zahrt, SE Denmark Tetrahedron 75 (13), 1841-1851, 2019 | 33 | 2019 |
| Computational methods for training set selection and error assessment applied to catalyst design: guidelines for deciding which reactions to run first and which to run next AF Zahrt, BT Rose, WT Darrow, JJ Henle, SE Denmark Reaction Chemistry & Engineering 6 (4), 694-708, 2021 | 24 | 2021 |
| A Conformer‐Dependent, Quantitative Quadrant Model AF Zahrt, NI Rinehart, SE Denmark European Journal of Organic Chemistry 2021 (17), 2343-2354, 2021 | 12 | 2021 |
| Machine Learning to Develop Peptide Catalysts─ Successes, Limitations, and Opportunities T Schnitzer, M Schnurr, AF Zahrt, N Sakhaee, SE Denmark, ... ACS Central Science 10 (2), 367-373, 2024 | 8 | 2024 |
| Leveraging machine learning for enantioselective catalysis: From dream to reality NI Rinehart, AF Zahrt, S Denmark Chimia 75 (7-8), 2021 | 7 | 2021 |
| Chemoinformatic Catalyst Selection Methods for the Optimization of Copper–Bis (oxazoline)-Mediated, Asymmetric, Vinylogous Mukaiyama Aldol Reactions CL Olen, AF Zahrt, SW Reilly, D Schultz, K Emerson, D Candito, X Wang, ... ACS Catalysis 14 (4), 2642-2655, 2024 | 5 | 2024 |
| Development and Validation of a Chemoinformatic Workflow for Predicting Reaction Yield for Pd-Catalyzed CN Couplings with Substrate Generalizability NI Rinehart, RK Saunthwal, J Wellauer, AF Zahrt, L Schlemper, AS Shved, ... | 3 | 2023 |
| Extrapolative prediction of enantioselectivity enabled by computer-driven workflow, new molecular representations and machine learning SE Denmark, AF Zahrt, JJ Henle, BT Rose, Y Wang, WT Darrow US Patent 11,664,093, 2023 | 2 | 2023 |
| Development and Validation of a Chemoinformatic Workflow for Predicting Reaction Yield for Pd-Catalyzed CN Couplings with Substrate Generalizability NI Rinehart, RK Saunthwal, J Wellauer, AF Zahrt, L Schlemper, AS Shved, ... ChemRxiv, 2022 | 2 | 2022 |
| Application of Chemoinformatics in Asymmetric Catalysis AF ZAHRT, JJ HENLE, BT ROSE, Y WANG, WT DARROW, SE DENMARK Science, 363, 2019 | 2 | 2019 |
