Computation of large systems with an economic basis set: Structures and reactivity indices of nucleic acid base pairs from density functional theory. - W. J. Fan; R. Q. Zhang; Shubin Liu 002 (J. Comput. Chem., 2007)

Combined Application of Cheminformatics- and Physical Force Field-Based Scoring Functions Improves Binding Affinity Prediction for CSAR Data Sets. - Jui-Hua Hsieh; Shuangye Yin; Shubin Liu 002; Alexander Sedykh; Nikolay V. Dokholyan; Alexander Tropsha (J. Chem. Inf. Model., 2011)

Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-Based Pose Scoring and Physical Force Field-Based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening. - Jui-Hua Hsieh; Shuangye Yin; Xiang S. Wang; Shubin Liu 002; Nikolay V. Dokholyan; Alexander Tropsha (J. Chem. Inf. Model., 2012)

Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory. - Xiaofang Cao; Chunying Rong; Aiguo Zhong; Tian Lu; Shubin Liu 002 (J. Comput. Chem., 2018)

Information Theory Meets Quantum Chemistry: A Review and Perspective. - Yilin Zhao; Dongbo Zhao; Chunying Rong; Shubin Liu 002; Paul W. Ayers (Entropy, 2025)