2008 CASTEP发表文章汇总(13)

2008 CASTEP发表文章汇总

205. Zhigang Zhu et al., Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO,

Japanese Journal of Applied Physics 47 (2008) 2999–3006 ( abstract )

206. John Tomkinson, Jennifer Riesz, Paul Meredith and Stewart F. Parker, The vibrational spectrum of indole: An inelastic

neutron scattering study, Chemical Physics 345 (2008) 230–238 ( abstract )

207. F.N. Skomurski, L.C. Shuller, R.C. Ewing and U. Becker, Corrosion of UO2 and ThO2: A quantum-mechanical

investigation, Journal of Nuclear Materials 375 (2008) 290–310 ( abstract )

208. Katie R. Mitchell-Koch, Adam J. Matzger, Evaluating computational predictions of the relative stabilities of polymorphic

pharmaceuticals, Journal of Pharmaceutical Sciences 97 (2008) 2121–2129 ( abstract )

209. Hanyue Zhao and Nanxian Chen, An inverse adhesion problem for extracting interfacial pair potentials for the Al(0 0

1)/3C-SiC(0 0 1) interface, Inverse Problems 24 (2008) 035019 ( abstract )

210. XianHua Hou et al., Ab initio study of the effects of Ag/Mn doping on the electronic structure of LiFePO4,

Chinese Science Bulletin 53 (2008) 1763–1767 ( abstract )

211. Y. Ding et al., First-principles study of γ-Si3N4 with generalized gradient approximation and local density approximation,

International Journal of Modern Physics B 22 (2008) 2157–2167 ( abstract )

212. Xiaojun Xie et al., Structural study of cubic pyrochlores based on quantum mechanical simulation,

Ceramics International 34 (2008) 689–693 ( abstract )

213. S. Ye, C.-H. Wang, Z.-S. Liu, J. Lu and X.-P. Jing, Photoluminescence and energy transfer of phosphor series

Ba2-zSrzCaMo1-yWyO6:Eu,Li for white light UVLED applications, Applied Physics B 91 (2008) 551–557 ( abstract )

214. Ping Qian, Hui-Jun Tian, Jiang Shen and Nan-Xian Chen, Atomistic simulation on the structure and thermodynamic

properties of the UCu5Al7 derivatives, Modelling Simul. Mater. Sci. Eng. 16 (2008) 045004 ( abstract )

215. A Bouhemadou, Theoretical study of the structural, elastic and electronic properties of the GeX2O4 (X = Mg, Zn, Cd)

compounds under pressure, Modelling Simul. Mater. Sci. Eng. 16 (2008) 055007 ( abstract )

216. Cheng Yan, Lu Lai-Yu, Jia Ou-He and Gou Qing-Quan, First-Principle Calculations for Transition Phase and Elastic

Properties of SrS, Communications in Theoretical Physics 49 (2008) 1611–1614 ( abstract )

217. Jia-Jin Tan et al., Elastic and Thermodynamic Properties of CdSe from First-Principles Calculations,

Communications in Theoretical Physics 50 (2008) 220–226 ( abstract )