Zheng Chen, Zhening Chen, Anan Wu*, Gaotao Wu, Zhitao Xiong*, Ping Chen, Xin Xu, ‘Theoretical Studies on Dehydrogenation Reactions in Mg2(BH4)2(NH2)2 Compounds’, Chin. J. Chem. Phys., 2012, 25(6), 676-680. DOI: 10.1088/1674-0068/25/06/676-680.
Gang Fu, Xin Xu, 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.,2012, 51(51), 12854-12858. DOI: 10.1002/ange.201207638. (highly important paper)
Hongping Li, Gang Fu, 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(48), 16686-16694. DOI: 10.1039/C2CP43176A. (invited contribution, themed issue: Theory and simulation in energy production, storage and utilization)
Zhening Chen, Gang Fu, Xin Xu*, ‘Theoretical Studies on Grignard Reagent Formation: Radical Mechanism Versus Non-Radical Mechanism’, Org. Biomol. Chem., 2012, 10, 9491-9500. DOI: 10.1039/C2OB26658J. (invited contribution)
Igor Ying Zhang, Xin Xu*, ‘Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fischer-Tropsch Synthesis’, ChemPhysChem, 2012, 13(6), 1486-1494. DOI: 10.1002/cphc.201100909. (VIP)
Xianyong Yu, Pinggui Yi, Danhong Ji, Birong Zeng, Xiaofang Li*, Xin Xu*, ‘Study on the Coordination and Solution Structures for the Interaction Systems between Diperoxovanadate Complexes and the 4-(Pyridin-2-yl)Pyrimidine-Like Ligands’, Dalton Trans., 2012, 41(13), 3684-3694. DOI: 10.1039/C2DT12334G.
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., 2012, 33(16), 1421-1432. DOI: 10.1002/jcc.22973.
Igor Ying Zhang, Neil Qiang Su, Éric A. G. Brémond, Carlo Adamo*, Xin Xu*, ‘Doubly Hybrid Density Functional xDH-PBE0 from a Parameter-Free Global Hybrid Model PBE0’, J. Chem. Phys., 2012, 136(17), 174102. DOI: 10.1063/1.3703893.
Songyuan Ding, Biju Liu, Qingning Jiang, Deyin Wu, Bin Ren, Xin Xu, Zhongqun Tian*, ‘Cations-Modified Cluster Model for Density-Functional Theory Simulation of Potential Dependent Raman Scattering from Surface Complex/Electrode Systems’, Chem. Commun., 2012, 48(41), 4962-4964. DOI: 10.1039/C2CC31441J.
Igor Ying Zhang, Xin Xu*, ‘XYG3 and XYGJ-OS Performances for Noncovalent Binding Energies Relevant to Biomolecular Structures’, 2012, 14(36), 12554-12570. DOI: 10.1039/C2CP40904F. (invited contribution, themed issue: Theoretical chemical physics of biological systems)
Wenping Guo, Anan Wu, Igor Ying Zhang, Xin Xu*, ‘XO: An Extended ONIOM Method for Accurate and Efficient Modeling of Large Systems’, J. Comput. Chem. 2012, 33(27), 2142-2160. DOI: 10.1002/jcc.23051. (cover)
Sai Duan, Xin Xu, Zhongqun Tian, Yi Luo*, ‘Hybrid Mmolecular Dynamics and First-Principles Study on the Work Function of a Pt(111) Electrode Immersed in Aqueous Solution at Room Temperature’, Phys. Rev. B., 2012, 86(4), 045450. DOI: 10.1103/PhysRevB.86.045450.
Yuwei Zhou, Igor Ying Zhang, Jianming Wu, Anan Wu*, Xin Xu*, ‘Assessment of Some Density Functional Theory Methods and Force Field Models in Describing Various Interaction Modes of Benzene Dimer’, Chin. J. Chem. Phys. 2011, 24(6), 635-639. DOI: 10.1088/1674-0068/24/06/635-639.
Neil Qiang Su, Igor Ying Zhang, Jianming Wu*, Xin Xu, ‘Calculations of Ionization Energies and Electron Affinities for Atoms and Molecules: A Comparative Study with Different Methods’, Front. Chem. China, 2011, 6(4), 269-279. DOI: 10.1007/s11458-011-0256-3. (invited contribution)
Ruming Yuan, Gang Fu, Xin Xu*, Huilin Wan*, ‘Brønsted-NH4+ Mechanism Versus Nitrite Mechanism: New Insight into the Selective Catalytic Reduction of NO by NH3’, Phys. Chem. Chem. Phys., 2011, 13(2), 453-460. DOI: 10.1039/C0CP00256A.
Igor Ying Zhang, Jianming Wu, Yi Luo, Xin Xu*, ‘Accurate Bond Dissociation Enthalpies by Using Doubly Hybrid XYG3 Functional’, J. Comput.Chem., 2011, 32(9), 1824-1838. DOI: 10.1002/jcc.21764.
Zhenkun Chu, Gang Fu, Xin Xu*, ‘Theoretical Studies of Na+ Location in ZSM-5: Model Selection for Accurate Coordination Structure and Energetics’,Catal. Today., 2011, 165(1), 112-119. DOI: 10.1016/j.cattod.2010.12.043.
Igor Ying Zhang, Xin Xu*, ‘Doubly Hybrid Density Functional for Accurate Description of Thermochemistry, Thermochemical Kinetics and Nonbonded Interactions’, Int. Rev. Phys. Chem., 2011, 30(1), 115-160. DOI: 10.1080/0144235X.2010.542618. (invited contribution)
Sai Duan, Pingping Fang, Fengru Fan, Ian Broadwell, Fangzu Yang, Deyin Wu, Bin Ren, Christian Amatore, Yi Luo, Xin Xu, Zhongqun Tian* ‘A Density Functional Theory Approach to Mushroom-like Platinum Clusters on Palladium-Shell over Au Core Nanoparticles for High Electrocatalytic Activity’, Phys. Chem. Chem. Phys., 2011, 13(12), 5441-5449. DOI: 10.1039/C1CP20096H.
Zhening Chen, Gang Fu, Xin Xu*, ‘How to Prepare the Chiral Grignard Reagent: A Theoretical Proposal’, Org. Lett., 2011, 13(8), 2046-2049. DOI: 10.1021/ol200450b.
Zheng Liu, Songyuan Ding, Zhaobin Chen, Xiang Wang, Jinghua Tian, Jason R. Anema, Xiaoshun Zhou, Deyin Wu, Bingwei Mao, Xin Xu, Bin Ren*, Zhongqun Tian, ‘Revealing the Molecular Structure of Single-Molecule Junctions in Different Conductance States by Fishing-Mode Tip-Enhanced Raman Spectroscopy’, Nat. Commun., 2011, 2, 305. DOI: 10.1038/ncomms1310.
Igor Ying Zhang, Xin Xu*, Yousung Jung*, William A. Goddard III*, ‘A Fast Doubly Hybrid Density Functional Method Close to Chemical Accuracy Using a Local Opposite Spin Ansatz’, Proc. Nat. Acad. Sci. U.S.A., 2011, 108(50), 19896-19900. DOI: 10.1073/pnas.1115123108.
Zhengkun Chu, Gang Fu, Wenping Guo, Xin Xu*, ‘Exploring the Sodium Cation Location and Aluminum Distribution in ZSM-5: A Systematic Study by the Extended ONIOM (XO) Method’, J. Phys. Chem. C, 2011, 115(30), 14754-14761. DOI: 10.1021/jp201454t.
Chunlei Xiao, Xin Xu, Shu Liu, Tao Wang, Wenrui Dong, Tiangang Yang, Zhigang Sun, Dongxu Dai, Xin Xu, Donghui Zhang*, Xueming Yang*, ‘Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH → H2O + D’, Science, 2011, 333(6041), 440-442. DOI: 10.1126/science.1205770.
Chong Shen, Igor Ying Zhang, Gang Fu, Xin Xu*, ‘Pyrolysis of D-Glucose to Acrolein’, Chin. J. Chem. Phys., 2011, 24(3), 249-252. DOI: 10.1088/1674-0068/24/03/249-252.
Naixia Lu, Xin Xu*, ‘Theoretical Study of NOx/CO2/H2O Adsorption on BaO(001) Surface’, Acta Chim. Sinica, 2011, 69(10) 1264-1268.
Ruming Yuan, Gang Fu, Xin Xu*, Huilin Wan*, ‘Mechanisms for Selective Catalytic Oxidation of Ammonia over Vanadium Oxides’, J. Phys. Chem. C, 2011, 115(43), 21218-21229. DOI: 10.1021/jp206265p.
Sai Duan, Xin Xu*, Yi Luo*, Zhongqun Tian, ‘Molecular Polarization Bridging Physical and Chemical Enhancements in Surface Enhanced Raman Scattering’, Chem. Commun., 2011, 47(41), 11438-11440. DOI: 10.1039/C1CC14962H. (Hot article)
Gang Liu, Jianming Wu, Igor Ying Zhang, Zhening Chen, Yongwang Li*, Xin Xu*, ‘Theoretical Studies on Themochemistry for Conversion of 5-Cholomethylfurfural into Valuable Chemicals’, J. Phys. Chem. A, 2011, 115(46), 13628-13641. DOI: 10.1021/jp207641g.
Zhenkun Chu, Gang Fu, Wenping Guo, Xin Xu*, ‘Effect of High-Level Layer Selection in ONIOM on Na+ Adsorption in ZSM-5 Zeolite’, J. Theor. Comput. Chem., 2010, 9(S1), 39-47. DOI: 10.1142/S021963361000558X.
Li Rao, Qiang Cui*, Xin Xu*, ‘Electronic Properties and Desolvation Penalties of Metal Ions Plus Protein Electrostatics Dictate the Metal Binding Affinity and Selectivity in the Copper Efflux Regulator’, J. Am. Chem. Soc., 2010, 132(51) 18092-18102. DOI: 10.1021/ja103742k.
Hongwei Ke, Li Rao, Xin Xu*, Yijing Yan, ‘Density Functional Theory Study of 1:1 Glycine-Water Complexes in the Gas Phase and in Solution’, Sci. China Chem., 2010, 53, 383-395. DOI: 10.1007/s11426-010-0065-4.
Sai Duan, Deyin Wu, Xin Xu*, Yi Luo*, Zhongqun Tian, ‘Structures of Water Molecules Adsorbed on a Gold Electrode under Negative Potentials’, J. Phys. Chem. C, 2010, 114(9), 4051-4056. DOI: 10.1021/jp911072g.
Jianfen Li, Yifan Huang, Sai Duan, Ran Pang, Deyin Wu*, Bin Ren, Xin Xu, Zhongqun Tian, ‘SERS and DFT Studies of Interfacial Water on Metal Cathodes of Silver, Gold, and Platinum Nanoparticles’, Phys. Chem. Chem. Phys., 2010, 12(10), 2493-2502. DOI: 10.1039/B919266B.
Haiming Zhang, Yong Li, Xin Xu, Taolei Sun, Harald Fuchs, Lifeng Chi*, ‘Ion Strength and pH Sensible Phase Transition of N-Isobutyryl-L-(D)-Cysteine Monolayers on Au(111) Surfaces’, Langmuir, 2010, 26(10), 7344-7348. DOI: 10.1021/la904237d.
Igor Ying Zhang, Jianming Wu, Xin Xu*, ‘Extending the Reliability and Applicability of B3LYP’, Chem. Commun., 2010, 46(18), 3057-3070. DOI: 10.1039/C000677G.
Igor Ying Zhang, Jianming Wu, Yi Luo, Xin Xu*, ‘Trends in R-X Bond Dissociation Energies (R× = Me, Et, i-Pr, t-Bu, X× = H, Me, Cl, OH)’ J. Chem. TheoryComput., 2010, 6(5), 1462-1469. DOI: 10.1021/ct100010d.
Igor Ying Zhang, Yi Luo, Xin Xu*, ‘XYG3s: Speedup of the XYG3 Fifth-Rung Density Functional with Scaling-all-Correlation Method’, J. Chem. Phys. 2010, 132(19), 194105. DOI: 10.1063/1.3424845.
Jianming Wu, Igor Ying Zhang, Xin Xu*, ‘The X1s Method for Accurate Bond Dissociation Energies’, Chem. Phys. Chem, 2010, 11(12), 2561-2567. DOI: 10.1002/cphc.201000273.
Birong Zeng, Tonghao Shen, Anan Wu, Shuhui Cai, Xianyong Yu, Xin Xu*, Zhong Chen*, ‘Spectroscopic and DFT Study on the Interaction System of Vanadium with L-Proline in Aqueous Solution’, J. Phys. Chem.A, 2010, 114(15), 5211-5216. DOI: 10.1021/jp1010378.
Wenping Guo, Anan Wu, Xin Xu*, ‘XO: An Extended ONIOM Method for Accurate and Efficient Geometry Optimization of Large Molecules’, Chem. Phys. Lett., 2010, 498(1-3), 203-208. DOI: 10.1016/j.cplett.2010.08.033.
Igor Ying Zhang, Yi Luo, Xin Xu*, ‘Basis Set Dependence of the Doubly Hybrid XYG3 Functional’, J. Chem. Phys., 2010, 133(10), 104105. DOI: 10.1063/1.3488649.
