2015-2016

► 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.

► Neil Qiang Su and Xin Xu*, The XYG3 type of doubly hybrid density functionals. Wiley Interdisciplinary Reviews: Computational Molecular Science 2016, 6, 721-747. 

► 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, 12, 2285-2297.

► 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, 32, 119-130.

► 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, 1567-1577.

► L. Rao, B. Chi, Y. Ren, Y. Li, X. Xu,* J. Wan*, 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.

► Brémond, É.; Savarese, M.; Su, N. Q.; Pérez-Jiménez, Á. J.; Xu, X.; Sancho-García, J. C.; Adamo, C.*: Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules. J. Chem. Theory Comput., 2016, 12, 459-465.

► 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. 143, 187101 (2015)]”, J. Chem. Phys., 143 (2015) 187102. DOI: 10.1063/1.4934820.

► 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. Chem. Phys., 2015, 17, 12698-12707.

► 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, J. Chem. Theory Comput. 2015, 11, 832-838, DOI: 10.1021/ct500986b.

► 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, J. Comput. Chem. 2015, 36, 891–900

► 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 Aggregation State of Cyanobacteria Allophycocyanin within the Framework of F€orster Theory, J. Comput. Chem. 2015, 36, 137–145

► 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., 2015, 115, 1021-1031

► 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, 4677-4688

► 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., 2015, 142, 084107

► 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, 1590−1599