“Surface effective-medium approach to the magnetic properties of 3d adatoms on metals”,M.I. Trioni, Qiang Sun, G.P. Brivio, Zongxian Yang and Ruqian Wu, Phys. Rev. B 65, 104408(2002).
“Surface Coordination Chemistry: Dihydrogen versus Hydride Complexes on RuO2(110)”,J. Wang, C. Y. Fan, Q. Sun, K. Reuter, K. Jacobi, M. Scheffler, G. Ertl, Angew. Chem. 115, pp2201-2204(2003); Angew. Chem. Int. Ed. 42, pp2151-2154(2003).
“Effect of humid environment on the surface of RuO2(110)”,Q. Sun, K. Reuter, M. Scheffler,Phys. Rev. B 67, 205424(2003).
“Hydrogen adsorption at RuO2(110): Density-functional calculations”,Q. Sun, K. Reuter, M. Scheffler, Phys. Rev. B 70, 235402(2004).
“Electronic structure of metal/molecule//metal junctions: A density functional theory study of the influence of the molecular terminal group”, Q. Sun, A. Selloni, G. Scoles , J. Phys. Chem. B, 110, 3493 (2006).
“Interface and molecular electronic structure vs tunneling characteristics of CH3- and CF3-terminated thiol monolayers on Au(111)”, Q. Sun and A. Selloni, J. Phys. Chem. A(Letters) 110, 11396(2006).
“Side-by-Side Characterization of Electron Transport through Mono layers Made of Isomeric Molecules Using Nanografting, Conductive Probe AFM and Density Functional Theory”, J. Liang, Q. Sun, A. Selloni, G. Scoles, J. Phys. Chem. B. (letters), 110(49), 24797 (2006) .
“Energetic of Mg incorporation at GaN(0001) and GaN(000-1) surfaces”, Q. Sun, A. Selloni, T. H. Myers, A. Doolittle, Phys. Rev. B 73, 155337 (2006).
“Oxygen adsorption and incorporation at GaN(0001) and GaN(000-1) surfaces”, Q. Sun, A. Selloni, T. H. Myers, A. Doolittle, Phys. Rev. B 74, 193101 (2006).
“Upward Self-Diffusion of Adatoms and Small Clusters on Facets of fcc Metal (110) Surfaces”, H. L. Yang, Q. Sun, Z. Y. Zhang and Y. Jia, Phys. Rev. B 76, 115417(2007).
“First-principles calculations of carbon nanotubes adsorbed on diamond (100) surfaces”, Li Yan,Qiang Sun and Yu Jia, J. Phys.:Condensed Matter 20, 225016(2008).
“First-princeiples calculation of the 6.1 A family bowing parameters and band offsets”, Fei Wang, Yu Jia, Shun-Fang Li, and Qiang Sun, J. Appl. Phys., 105, 043101 (2009).
“First-principles investigation of mechanical and electronic properties of a superconductor: ZnNNi3”, Chong Li, W. G. Chen, Fei Wang, S. F. Li, Qiang Sun, Songyou Wang, Yu Jia, J. Appl. Phys. 105,123921(2009).
“Role of Ag doping in small transition metal clusters from first-principles simulations”, S. F. Li, Z. Shao, S. Han, X. Xue, F. Wang, Q. Sun, Y. Jia and Z. X.Guo, J. Chem. Phys. 131, 184301(2009).
“Noble and alkali adatoms on a Si(111)sqrt3xsqrt3 surface: a first-principles study”, Xin Xie, J. M. Li, W. G. Chen, F. Wang, S. F. Li, Q. Sun and Yu Jia, J. Phys.:Condensed Matter 22, 085001(2010).
“Magnetic Properties of CumOn clusters: A First Principles Study”, Fan Yang, Qiang Sun, L. L. Ma, Yu Jia, S. J. Luo, J. M. Liu, W. T. Geng, J. Y. Chen, Sa Li, and Ying Yu, J. Phys. Chem. A, 114, 8417-8422 (2010).
“Synthesis of (CuIn)(x)Cd2(1-x)S2 photocatalysts for H-2 evolution under visible light by using a low-temperature hydrothermal method”, Ren L, Yang F, Deng YR, Yan NN, Huang S, Lei D, Sun Q, Yu Y, INT. J. HYDROGEN ENERGY 35, 3297-3305 ( 2010).
“First principles study of quantum size effects in ultrathin Pb-Bi metal alloy films”, Yu Jia, S. Y. Wang, W. G. Chen, Q. Sun, H. H. Weitering, and Zhenyu Zhang, Phys. Rev. B 81 (2010) 245425.
“Hydrogen storage in Li and Ti decorated borazine: A first-principles study”, Meng Li, Jinming Li, Qiang Sun, Yu Jia, J. Appl. Phys. 108, 064326 (2010).
“The Effect of Environment on the Reaction of Water on the Ceria(111) Surface: A DFT+U Study”, Z.X.Yang, Q.G.Wang, W.Y.Wei, D.W. Ma, Q. Sun, J. Phy. Chem. C114(35):14891-14899(2010).
“Ab initio study of larger Pb-n clusters stabilized by Pb-7 units possessing significant covalent bonding”, H. S. Li, Y. Ji, F. Wang, S. F. Li, Q. Sun, Y. Jia, Phys. Rev. B 83, 075429( 2011).
“Negative thermal expansion in isostructural cubic ReO3 and ScF3: A comparative study”,Liu, Yaming; Wang, Zhenhong; Wu, Mingyi; Sun, Qing* ;Chao, Mingju ; Jia, Yu, COMPUTATIONAL MATERIALS SCIENCE 107, 157-162(2015).
“First-Principles Calculations of the Quantum Size Effects on the Stability and Reactivity of Ultrathin Ru(0001) Films”, Wu Ming-Yi; Jia Yu; Sun, Qing* CHINESE PHYSICS LETTERS 32, 067302(2015).
“Theoretical study of hydration in Y2Mo3O12: Effects on structure and negative thermal expansion”,Wu, Ming-Yi ; Wang, Lei ; Jia, Yu; Guo, Zheng-Xiao ; Sun, Qing*; AIP ADVANCES 5, 027126(2015).