Basis set dependence of solute-solvent interaction energy of benzene in water: A HF/DFT study. - Laban Bondesson; Elias Rudberg; Yi Luo 003; Pawel Salek (J. Comput. Chem., 2008)

An efficient first-principle approach for electronic structures calculations of nanomaterials. - Bin Gao 002; Jun Jiang; Kai Liu; Ziyu Wu; Wei Lu; Yi Luo 003 (J. Comput. Chem., 2008)

Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional. - Igor Ying Zhang; Jianming Wu; Yi Luo 003; Xin Xu 004 (J. Comput. Chem., 2011)

Erratum: Basis set dependence of solute-solvent interaction energy of benzene in water: A HF/DFT study. - Laban Bondesson; Elias Rudberg; Yi Luo 003; Pawel Salek (J. Comput. Chem., 2012)

A deep learning model for predicting selected organic molecular spectra. - Zihan Zou; Yujin Zhang; Lijun Liang; Mingzhi Wei; Jiancai Leng; Jun Jiang; Yi Luo 003; Wei Hu (Nat. Comput. Sci., 2023)