Igor Ying Zhang, Neil Qiang Su, Éric A. G. Brémond, Carlo Adamo, Xin Xu*，Reply to “Comment on “Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0” [J. Chem. Phys.

Zu-Yong Gong, Sai Duan*, Guangjun Tian, Jun Jinag, Xin Xu*, and Yi Luo, Infrared spectra of small anionic water clusters from density functional theory and wavefunction theory calculations, Phys. Chem

Michael Wykes*, Neil Qiang Su, Xin Xu, Carlo Adamo, and Juan-Carlos Sancho-García, Double hybrid functionals and the π-system bond-length-alternation challenge: Rivalling accuracy of post-HF methods,

Xu Zhang, Xiaodi Yang,* Hua Geng, Guangjun Nan, Xingwen Sun, Jinyang Xi, and Xin Xu*, Theoretical Comparative Studies on Transport Properties of Pentacene, Pentathienoacene, and 6,13-Dichloropentacene

Yanliang Ren, Osama Melhem, Yongjian Li, Bo Chi, Xinya Han, Hao Zhu, Lingling Feng, Jian Wan,* and Xin Xu* Clarifying and Illustrating the Electronic Energy Transfer Pathways in Trimeric and Hexameric

Jianming Wu, Yuwei Zhou, and Xin Xu*, The X1 Family of Methods that Combines B3LYP with Neural Network Corrections for an Accurate Yet Efficient Prediction of Thermochemistry, Int. J. Quant. Chem., 20

Neil Qiang Su and Xin Xu*, Toward the Construction of Parameter-Free Doubly Hybrid Density Functionals, Int. J. Quant. Chem., 2015, 115, 589-595

Neil Qiang Su and Xin Xu*, Integration Approach at the Second-Order Perturbation Theory: Applications to Ionization Potential and Electron Affinity Calculations， J. Chem. Theory Comput., 2015, 11, 467

Neil Qiang Su and Xin Xu*, H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals，J. Chem. Phys., 20

Neil Qiang Su and Xin Xu*, Error Accumulations in Adhesive Energies of Dihydrogen Molecular Chains: Performances of the XYG3 Type of Doubly Hybrid Density Functionals, J. Phys. Chem. A, 2015, 119, 159

Neil Qiang Su and Xin Xu*, Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals. Chem. Commun. 2016, 52, 13840-13860.

Yuwei Zhou; Jianming Wu; Xin Xu*, How well can B3LYP heats of formation be improved by dispersion correction models? Theor. Chem. Acc. 2016, 135, 44.

Yuwei Zhou; Jianming Wu; Xin Xu*, Improving B3LYP heats of formation with three‐dimensional molecular descriptors. J. Comput. Chem. 2016, 37, 1175-1190.

Jinyang Xi; Xin Xu*, Understanding the anion-[small pi] interactions with tetraoxacalix[2]arene[2]triazine. Phys. Chem. Chem. Phys., 2016, 18, 6913-6924.

Neil Qiang Su and Xin Xu*, A comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid density functionals. Molecular Physics 2016, 114, 1207-1217.

Neil Qiang Su and Xin Xu*, Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations. J. Chem. Theory Comput., 2016, 1

Neil Qiang Su, Jun Chen, Xin Xu*, Donghui Zhang*, Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces. Acta Physico-Chimica Sinica 2016,

Li Rao, Xin Xu, Carlo Adamo*, Theoretical Investigation on the Role of the Central Carbon Atom and Close Protein Environment on the Nitrogen Reduction in Mo Nitrogenase. ACS Catalysis 2016, 6, 1567-15

Rao, L.; Chi, B.; Ren, Y.; Li, Y.; Xu, X.*; Wan, J.*: DOX: A new computational protocol for accurate prediction of the protein–ligand binding structures. J. Comput. Chem. 2016, 37, 336-344.

Yingdi Jin, Neil Qiang Su, Xin Xu, Hao Hu*, Self-consistent field for fragmented quantum mechanical model of large molecular systems. J. Comput. Chem. 2016, 37, 321-326.