See Google Scholar for the most up-to-date listing of publications
Johnson, M. S.; McGill, C. J.; Green, W. H. Transitory Sensitivity in Automatic Chemical Kinetic Mechanism Analysis. International Journal of Chemical Kinetics. October, 2024. Link
Koscher, B. A.; Canty, R. B.; McDonald, M. A.; Greenman, K. P.; McGill, C. J.; Bilodeau, C. L.; Jin, W.; Wu, H.; Vermeire, F. H.; Jin, B.; Hart, T.; Kulesza, T.; Li, S.-C.; Jaakkola, T. S.; Barzilay, R.; Gómez-Bombarelli, R.; Green, W. H.; Jensen, K. F. Autonomous, Multiproperty-Driven Molecular Discovery: From Predictions to Measurements and Back. Science 2023, 382 (6677), eadi1407. Link
Heid, E.; Greenman, K. P.; Chung, Y.; Li, S.-C.; Graff, D. E.; Vermeire, F. H.; Wu, H.; Green, W. H.; McGill, C. J. Chemprop: A Machine Learning Package for Chemical Property Prediction. J. Chem. Inf. Model. 2023, acs.jcim.3c01250. Link
Heid, E.*; McGill, C. J.*; Vermeire, F. H.; Green, W. H. Characterizing Uncertainty in Machine Learning for Chemistry. J. Chem. Inf. Model. 2023, 63 (13), 4012–4029. Link
Liu, Y.; McGill, C. J.; Green, W. H.; Deshlahra, P. Effects of Surface Species and Homogeneous Reactions on Rates and Selectivity in Ethane Oxidation on Oxide Catalysts. AIChE J. 2021, July, 1–15. Link
McGill, C.; Forsuelo, M.; Guan, Y.; Green, W. H. Predicting Infrared Spectra with Message Passing Neural Networks. J. Chem. Inf. Model. 2021, 61 (6), 2594–2609. Link
Clark, J. A.; Thacker, P. J.; McGill, C. J.; Miles, J. R.; Westmoreland, P. R.; Efimenko, K.; Genzer, J.; Santiso, E. E. DFT Analysis of Organotin Catalytic Mechanisms in Dehydration Esterification Reactions for Terephthalic Acid and 2,2,4,4-Tetramethyl-1,3-Cyclobutanediol. J. Phys. Chem. A 2021, 125 (23), 4943–4956. Link
McGill, C. J.; Westmoreland, P. R. Molecular Carbonyl Insertion as the Homogeneous Catalysis Mechanism for Transesterification of Dimethyl Terephthalate with Ethylene Glycol. Ind. Eng. Chem. Res. 2021, 60 (14), 5090–5101. Link
McGill, C. J.; Westmoreland, P. R. Monosaccharide Isomer Interconversions Become Significant at High Temperatures. J. Phys. Chem. A 2019, 123 (1), 120–131. Link
Mangalum, A.; Morgan, B. P.; Hanley, J. M.; Jecen, K. M.; McGill, C. J.; Robertson, G. A.; Smith, R. C. Interchromophore Orientation Scaffolding by M-Terphenyl Oxacyclophanes. Chem. Commun. (Camb). 2010, 46 (28), 5136–5138. Link