Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity. - Yunwen Tao; Wenli Zou; Dieter Cremer; Elfi Kraka (J. Comput. Chem., 2018)

A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory. - Niraj Verma; Yunwen Tao; Wenli Zou; Xia Chen; Xin Chen; Marek Freindorf; Elfi Kraka (Sensors, 2020)

Equilibrium Geometries, Adiabatic Excitation Energies and Intrinsic C=C/C-H Bond Strengths of Ethylene in Lowest Singlet Excited States Described by TDDFT. - Yunwen Tao; Linyao Zhang; Wenli Zou; Elfi Kraka (Symmetry, 2020)

Comment on "Exploring nature and predicting strength of hydrogen bonds: A correlation analysis between atoms-in-molecules descriptors, binding energies, and energy components of symmetry-adapted perturbation theory". - Sadisha Nanayakkara; Yunwen Tao; Elfi Kraka (J. Comput. Chem., 2021)