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Zheng Liu, Song-Yuan Ding, Zhao-Bin Chen, Xiang Wang, Jing-Hua Tian, Jason R. Anema, Xiao-Shun Zhou, De-Yin Wu, Bing-Wei Mao, Xin Xu, Bin Ren & Zhong-Qun Tian, Revealing the molecular structure of sin
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Song-Yuan Ding , Bi-Ju Liu , Qing-Ning Jiang , De-Yin Wu , Bin Ren , Xin Xu and Zhong-Qun Tian*, Cations-modified cluster model for density-functional theory simulation of potential dependent Ram
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S. Duan*, X. Xu, Z. Q. Tian, Y. Luo, Hybrid molecular dynamics and first-principles study on the work function of a Pt(111) electrode immersed in aqueous solution at room temperature, Physical Review
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Xian-Yong Yu , Ping-Gui Yi , Dan-Hong Ji , Bi-Rong Zeng , Xiao-Fang Li and Xin Xu*, Study of the coordination and solution structures for the interaction systems between diperoxidovanadate complex
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Zheng Chen; Zhe-ning Chen; An-an Wu*; Zhi-tao Xiong*; Ping Chen; Xin Xu,Theoretical Studies on Dehydrogenation Reactions in Mg2(BH4)2(NH2)2 Compounds, Chin. J. Chem. Phys. 25(2012), 676-680
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Igor Ying Zhang, and Xin Xu*, A New Generation Density Functional XYG3,Progress in Chemistry, 24(06), 2012, 1023-1037 (Invited Contribution)
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Hongping Li., Gang Fu, and Xin Xu*, A new insight into the initial step in the Fischer-Tropsch synthesis: CO dissociation on Ru surfaces. Phys. Chem. Chem. Phys., 2012, 14, 16686-16694. Themed collect
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Z.N. Chen, G. Fu, X. Xu*, ‘Theoretical studies on Grignard reagent formation: radical mechanism versus non-radical mechanism’, Organic & Bionolecular Chemistry, 10(2012),9491-9500
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Igor Ying Zhang, and Xin Xu*, XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures, Phys. Chem. Chem. Phys., 14(2012), 12554-12570
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Igor Ying Zhang, Neil Qiang Su, Éric A. G. Brémond, Carlo Adamo*, and Xin Xu*, Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0, J. Chem. Phys. 136, 174103 (201
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Igor Ying Zhang, and Xin Xu*, Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fischer-Tropsch Synthesis, ChemPhysChem. 13 (2012), 1486-1494 (Very Impor
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Anan Wu, Xin Xu*, DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules, J. Comput. Chem
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Wenping Guo, Anan Wu, Igor Ying Zhang, and Xin Xu*, XO: An Extended ONIOM Method for Accurate and Efficient Modeling of Large Systems, , J. Comput. Chem., 33(2012)2142 (Cover Paper) DOI: 10.1002/jcc.2
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Gang Fu, Xin Xu, and Philippe Sautet*,Vanadium Distribution in Four-Component Mo-V-Te-Nb Mixed-Oxide Catalysts from First Principles: How to Explore the Numerous Configurations? Angew. Chem. Int. Ed.