Aqueous Diels-Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory. - Evan Walter Clark Spotte-Smith; Peiyuan Yu; Samuel M. Blau; Ravi S. Prasher; Anubhav Jain 001 (J. Comput. Chem., 2020)

Chemical reaction networks and opportunities for machine learning. - Mingjian Wen; Evan Walter Clark Spotte-Smith; Samuel M. Blau; Matthew J. McDermott; Aditi S. Krishnapriyan; Kristin A. Persson (Nat. Comput. Sci., 2023)

RNMC: kinetic Monte Carlo implementations for complex reaction networks. - Laura Zichi; Daniel Barter; Eric Sivonxay; Evan Walter Clark Spotte-Smith; Rohith Srinivaas Mohanakrishnan; Emory M. Chan; Kristin A. Persson; Samuel M. Blau (J. Open Source Softw., 2024)

HEPOM: Using Graph Neural Networks for the Accelerated Predictions of Hydrolysis Free Energies in Different pH Conditions. - Rishabh D. Guha; Santiago Vargas; Evan Walter Clark Spotte-Smith; Alexander Rizzolo Epstein; Maxwell C. Venetos; Ryan Kingsbury; Mingjian Wen; Samuel M. Blau; Kristin A. Persson (J. Chem. Inf. Model., 2025)