Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries. - Haoyu S. Yu; Lucas J. Fiedler; I. M. Alecu; Donald G. Truhlar (Comput. Phys. Commun., 2017)

Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory. - Haoyu S. Yu; Mark A. Watson; Art D. Bochevarov (J. Chem. Inf. Model., 2018)

Generation of Tautomers Using Micro-pKa's. - Mark A. Watson; Haoyu S. Yu; Art D. Bochevarov (J. Chem. Inf. Model., 2019)

Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics. - Haoyu S. Yu; Cen Gao; Dmitry Lupyan; Yujie Wu; Takayuki Kimura; Chuanjie Wu; Leif D. Jacobson; Edward Harder; Robert Abel; Lingle Wang (J. Chem. Inf. Model., 2019)

Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. - Janet L. Paulsen; Haoyu S. Yu; Dan Sindhikara; Lingle Wang; Todd Appleby; Armando G. Villaseñor; Uli Schmitz; Devleena Shivakumar (J. Chem. Inf. Model., 2020)

Pattern-free generation and quantum mechanical scoring of ring-chain tautomers. - Daniel S. Levine 003; Mark A. Watson; Leif D. Jacobson; Claire E. Dickerson; Haoyu S. Yu; Art D. Bochevarov (J. Comput. Aided Mol. Des., 2021)