Prediction of hydrocarbon enthalpies of formation by various thermochemical schemes. - Brent R. Wilson; Nathan J. DeYonker; Angela K. Wilson (J. Comput. Chem., 2012)

Prediction of the reduction potential in transition-metal containing complexes: How expensive? For what accuracy? - Guangchao Liang; Nathan J. DeYonker; Xuan Zhao; Charles Edwin Webster (J. Comput. Chem., 2017)

Quantifying Inter-Residue Contacts through Interaction Energies. - Thomas J. Summers; Baty P. Daniel; Qianyi Cheng; Nathan J. DeYonker (J. Chem. Inf. Model., 2019)

Acylation and deacylation mechanism and kinetics of penicillin G reaction with Streptomyces R61 DD -peptidase. - Qianyi Cheng; Nathan J. DeYonker (J. Comput. Chem., 2020)

Computational Insight into the Rope-Skipping Isomerization of Diarylether Cyclophanes. - Thomas J. Summers; Hrishikesh Tupkar; Tyler M. Ozvat; Zoë Tregillus; Kenneth A. Miller; Nathan J. DeYonker (Symmetry, 2021)