Research InterestsOur research goal is to help solving urgent national needs in sustainable energy, environment, technology, and security by remarkable quantum-mechanical computational discoveries. Researches cover first-principles structural and electronic properties of a broad range of solid-state materials from crystalline and amorphous semiconductors, metals, nanostructures to carbon nanotubes. Selected PublicationsMa X.; Jiang P.; Qi Y.; Jia J.; Yang Y.; Duan W.; Li W.-X.; Bao X.; Zhang S. B.; Xue Q.-K. ˇ°Experimental observation of quantum oscillation of surface chemical reactivitiesˇ±, PNAS 104, 9204-9208 (2007).
Allenic A.; Guo W.; Chen Y. B.; Katz M. B.; Zhao G. Y.; Che Y.; Hu Z. D.; Liu B.; Zhang S. B.; Pan X. Q. ˇ°Amphoteric phosphorus doping for stable p-type ZnOˇ±, Advanced Materials 19, 3333 (2007). |
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Sun, Y. Y.; Kim, Y.-H.; Zhang, S. B. ˇ°Effect of Spin State on the Dihydrogen Binding Strength to Transition Metal Centers in Metal-Organic Frameworksˇ±, J. Am. Chem. Soc. (Communication) 2007; 129: 12606.>> more