Internal coordinate density of state from molecular dynamics simulation. - Pin-Kuang Lai; Shiang-Tai Lin (J. Comput. Chem., 2015)

Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory. - Talapunur Vikramaditya; Shiang-Tai Lin (J. Comput. Chem., 2017)

Impact of non-empirically tuning the range-separation parameter of long-range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps. - Talapunur Vikramaditya; Jeng-Da Chai; Shiang-Tai Lin (J. Comput. Chem., 2018)

Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange. - Talapunur Vikramaditya; Shiang-Tai Lin (J. Comput. Chem., 2019)

New Data Structure for Computational Molecular Design with Atomic or Fragment Resolution. - Hsuan-Hao Hsu; Chen-Hsuan Huang; Shiang-Tai Lin (J. Chem. Inf. Model., 2019)

MARS Plus: An Improved Molecular Design Tool for Complex Compounds Involving Ionic, Stereo, and Cis-Trans Isomeric Structures. - Chen-Hsuan Huang; Shiang-Tai Lin (J. Chem. Inf. Model., 2023)

Physics-Embedded Machine Learning Model for Phase Equilibrium Prediction in Multicomponent Systems. - Yue Yang; Shiang-Tai Lin (J. Chem. Inf. Model., 2025)