Neil Qiang Su, Weitao Yang, Paula Mori-Sánchez, Xin Xu*, ‘Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals’, J. Phys. Chem. A, 2014, 118(39), 9201-9211. DOI: 10.1021/jp5029992.

Neil Qiang Su, 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, 2014, 119(9), 1590-1599, DOI: 10.1021/jp507711t.

Igor Ying Zhang, Jun Jiang, Bin Gao, Xin Xu*, Yi Luo*, ‘RRS-PBC: A Molecular Approach for Periodic Systems’, Sci. China, Ser. B, 2014, 57, 1399-1404. (Special issue of Jean-Marie Andre’s 70th anniversary)

Naixia Lu, Jingcong Tao*, Xin Xu*, ‘NO Adsorption and Transformation on the BaO Surfaces from Density Functional Theory Calculations’, Theor. Chem. Acc., 2014, 133, 1565. DOI: 10.1007/s00214-014-1565-7.

Neil Qiang Su, Xin Xu*, ‘Construction of a Parameter-Free Doubly Hybrid Density Functional from Adiabatic Connection’, J. Chem. Phys. A, 2014, 140(18), 18A512. DOI: 10.1063/1.4866457.(Invited contribution for DFT50)

Wenping Guo, Carine Michel, Renate Schwiedernoch, Raphael Wischert, Xin Xu*, Philippe Sautet*, ‘Formation of Acrylates from Ethylene and CO₂ on Ni Complexes: A Mechanistic Viewpoint from a Hybrid DFT Approach’, Organometallics, 2014, 33(22), 6369-6380. DOI: 10.1021/om5006808.

Xianyong Yu*, Lin Deng, Baishu Zheng, Birong Zeng, Pinggui Yi*, Xin Xu*, ‘A Spectroscopic Study on the Coordination and Solution Structures of the Interaction Systems Between Biperoxidovanadate Complexes and the Pyrazolylpyridine-Like Ligands’, Dalton Trans., 2014, 43(4), 1524. DOI: 10.1039/C3DT51986D.

Tonghao Shen, Neil Qiang Su, Anan Wu, Xin Xu*, ‘Perturbative Treatment of Anharmonic Vibrational Effects on Bond Distances: An Extended Langevin Dynamics Method’, J. Comput. Chem., 2014, 35, 467-478. DOI: 10.1002/jcc.23516.

Yanliang Ren, Bo Chi, Osama Melhem, Ke Wei, Lingling Feng, Yongjian Li, Xinya Han, Ding Li, Ying Zhang, Jian Wan*, Xin Xu*, Minghui Yang, ‘Understanding the Electronic Energy Transfer Pathways in the Trimeric and Hexameric Aggregation State of Cyanobacteria Phycocyanin within the Framework of Förster Theory’, J. Comput. Chem., 2013, 34(12), 1005-1012. DOI: 10.1002/jcc.23221. (inside cover)

Sai Duan, Yongfei Ji, Pingping Fang, Yanxia Chen, Xin Xu, Yi Luo*, Zhongqun Tian*, ‘Density Functional Theory Study on the Adsorption and Decomposition of the Formic Acid Catalyzed by Highly Active Mushroom-like Au@Pd@Pt Tri-Metallic Nanoparticles’, Phys. Chem. Chem. Phys., 2013, 15(13), 4625-4633. DOI: 10.1039/C3CP44053B.

Meng Sun, Igor Ying Zhang, Anan Wu*, Xin Xu*, ‘Accurate Prediction of Nuclear Magnetic Resonance Shielding Constants: Towards the Accuracy of CCSD(T) Complete Basis Set Limit’, J. Chem. Phys., 2013, 138(12), 124113. DOI: 10.1063/1.4796485.

Li Rao, Igor Ying Zhang, Wenping Guo, Eric Meggers, Xin Xu*, ‘Nonfitting Protein-Ligand Interaction Scoring Function Based on First-Principles Theoretical Chemistry Methods: Development and Application on Kinase Inhibitors’, J. Comput. Chem., 2013, 34(19), 1636-1646. DOI: 10.1002/jcc.23303.

Neil Qiang Su, Igor Ying Zhang, Xin Xu*, ‘Analytic Derivatives for the XYG3 Type of Doubly Hybrid Density Functionals: Theory, Implementation, and Assessment’, J. Comput. Chem., 2013, 34(20), 1759-1774. DOI: 10.1002/jcc.23312.

Jun Chen, Xin Xu, Xin Xu, Donghui Zhang*, ‘A Global Potential Energy Surface for the H₂ + OH ↔ H₂O + H Reaction Using Neural Networks’, J. Chem. Phys., 2013, 138(15), 154301. DOI: 10.1063/1.4801658.

Igor Ying Zhang, Xin Xu*, ‘Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional’, J. Phys. Chem. Lett., 2013, 4(10), 1669-1675. DOI: 10.1021/jz400695u.

Sai Duan, Xin Xu, Yi Luo*, Zhongqun Tian, ‘Thermal Effects on Electronic Properties of CO/Pt(111) in Water’, Phys. Chem. Chem. Phys., 2013, 15(32), 13619-13627. DOI: 10.1039/C3CP51545A.

Jun Chen, Xin Xu, Xin Xin, Dong Zhang*, ‘An Accurate Global Potential Energy Surface for the OH + CO → H + CO₂ Reaction Using Neural Networks’, J. Chem. Phys., 2013, 138(22), 221104. DOI: 10.1063/1.4811109.

Xinlan Wang, Sai Duan, Xin Xu*, ‘Oxidation Mechanism of Si(111)‑7 × 7 by Water: A Theoretical Study’, J. Phys. Chem. C, 2013, 117(30), 15763-15772. DOI: 10.1021/jp4051879.

Neil Qiang Su, Carlo Adamo, Xin Xu*, ‘A Comparison of Geometric Parameters from the PBE-Based Doubly Hybrid Density Functionals PBE0-DH, PBE0-2 and xDH-PBE0’, J. Chem. Phys., 2013, 139(17), 174106. DOI: 10.1063/1.4827024.

Neil Qiang Su, Xin Xu*, ‘Recent Progress of the XYG3 Type of Doubly Hybrid Functionals: From Energy Calculations to Analytic Geometry Optimizations’, Sci. Sin. Chim., 2013, 43(12), 1761-1779. DOI: 10.1360/032013-258. (in Chinese)