A dimensionless reaction coordinate for quantifying the lateness of transition states. - Thomas A. Manz; David S. Sholl (J. Comput. Chem., 2010)

The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture. - Anuroop Sriram; Sihoon Choi; Xiaohan Yu; Logan M. Brabson; Abhishek Das; Zachary W. Ulissi; Matt Uyttendaele; Andrew J. Medford; David S. Sholl (CoRR, 2023)