Comparison of localization and delocalization indices obtained with Hartree-Fock and conventional correlated methods: Effect of Coulomb correlation. - Yi-Gui Wang; Chérif F. Matta; Nick Henry Werstiuk (J. Comput. Chem., 2003)

A practical and efficient method to calculate AIM localization and delocalization indices at post-HF levels of theory. - Yi-Gui Wang; Nick Henry Werstiuk (J. Comput. Chem., 2003)

Conformational energies for 2-substituted butanes. - Kenneth B. Wiberg; Yi-Gui Wang (J. Comput. Chem., 2004)

The Reactivity of Ambident Nucleophiles: Marcus Theory or Hard and Soft Acids and Bases Principle? - Yi-Gui Wang; Ericka C. Barnes; Savas Kaya; Vinit Sharma (J. Comput. Chem., 2019)

Computational Study in a PUI using XSEDE Resources and ECSS Support. - Emily Z. Wang; Yi-Gui Wang (PEARC, 2020)