Tag: data science

Designing solvent systems using self-evolving solubility databases and graph neural networks, Yeonjoon Kim, Hojin Jung, Sabari Kumar, Robert S. Paton, Seonah Kim†, Chem. Sci., 15, 923-939 (2024)

Physics-informed graph neural networks for predicting cetane number with systematic data quality analysis, Yeonjoon Kim, Jaeyoung Cho, Nimal Naser, Sabari Kumar, Keunhong Jeong, Robert L. McCormick, Peter C. St. John, Seonah Kim^†, Proc. Comb. Inst., 39, 4, 4969-4978 (2023)

A perspective on biomass-derived biofuels: from catalyst design principles to fuel properties, Yeonjoon Kim, Anna E. Thomas, David J. Robichaud, Kristiina Iisa, Peter C. St. John, Brian D. Etz, Gina M. Fioroni, Abhijit Dutta, Robert L. McCormick, Calvin Mukarakate^†, Seonah Kim^†, J. Haz. Mat., 400, 5, 123198 (2020)

Prediction of gas-phase homolytic bond dissociation energies at near chemical accuracy with sub-second computational cost, Peter C. St. John^†, Yanfei Guan, Yeonjoon Kim, Seonah Kim^†, Robert S. Paton^†, Nature Comm., 11, 2328 (2020).

Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules, Peter St. John^†, Yanfei Guan, Yeonjoon Kim, Brian D. Etz, Seonah Kim^†, Robert S. Paton^†, Scientific Data, 7, 244 (2020).

Development of a data-derived sooting index including oxygen-containing fuel components, Peter St. John, Seonah Kim, Robert L. McCormick, Energy & Fuels, 33, 10, 10290-10296 (2019)

Measuring and Predicting Sooting Tendencies of Oxygenates, Alkanes, Alkenes, Cycloalkanes, and Aromatics on a Unified Scale, Dhruhajyoti D. Das, Peter St. John, Charles S. McEnally, Seonah Kim, Lisa D. Pfefferle, Combustion and Flame, 190, 349-364 (2018).

A quantitative model for the prediction of sooting tendency from molecular structure, Peter C. St John, Paul Kairys, Dhrubajyoti D. Das, Charles S. McEnally, Lisa D. Pfefferle, David J. Robichaud, Mark R. Nimlos, Bradley T. Zigler, Robert L. McCormick, Thomas D. Foust, Yannick J. Bomble, and Seonah Kim†, Energy & Fuels, 31 (9), 9983-9990 (2017).