A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of Si12C12 nanostructure. - Zhifeng Lin; Tian Lu 003; Xun-Lei Ding (J. Comput. Chem., 2017)

Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory. - Xiaofang Cao; Chunying Rong; Aiguo Zhong; Tian Lu 003; Shubin Liu 002 (J. Comput. Chem., 2018)

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. - Saeedreza Emamian; Tian Lu 003; Holger Kruse; Hamidreza Emamian (J. Comput. Chem., 2019)

Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems. - Tian Lu 003; Qinxue Chen (J. Comput. Chem., 2022)