2008 CASTEP发表文章汇总

33. Leandro Liborio and Nicholas Harrison, Thermodynamics of oxygen defective Magneli phases in rutile: A first-principles

study, Physical Review B 77 (2008) 104104 ( abstract )

34. M. Z. S. Flores et al., Optical absorption and electronic band structure first-principles calculations of α-glycine crystals,

Physical Review B 77 (2008) 115104 ( abstract )

35. Pavel Jelinek, Ruben Perez, Jose Ortega, and Fernando Flores, Ab initio study of evolution of mechanical and transport

properties of clean and contaminated Au nanowires along the deformation path, Physical Review B 77 (2008) 115447 ( abstract )

36. Shang-Peng Gao, Chris J. Pickard, Mike C. Payne, Jing Zhu, and Jun Yuan, Theory of core-hole effects in 1s core-level

spectroscopy of the first-row elements, Physical Review B 77 (2008) 115122 ( abstract )

37. F. Cervantes-Sodi, G. Csanyi, S. Piscanec, and A. C. Ferrari, Edge-functionalized and substitutionally doped graphene

nanoribbons: Electronic and spin properties, Physical Review B 77 (2008) 165427 ( abstract )

38. Hiroyuki Yoshida and Naoki Sato, Crystallographic and electronic structures of three different polymorphs of pentacene,

Physical Review B 77 (2008) 235205 ( abstract )

39. A. Chroneos, R. W. Grimes, B. P. Uberuaga, H. Bracht, Diffusion and defect reactions between donors, C, and vacancies in

Ge. II. Atomistic calculations of related complexes, Physical Review B 77 (2008) 235208 ( abstract )

40. J. Sanchez, J. Fullea, C. Andrade, and P. L. de Andres, Hydrogen in α-iron: Stress and diffusion,

Physical Review B 78 (2008) 014113 ( abstract )

41.

42. G. J. Conduit, Many-flavor electron gas approach to electron-hole drops, Physical Review B 78 (2008) 035111 ( abstract ) M. Jochum, U. Werner-Zwanziger, and J. W. Zwanziger, Observable effects of mechanical stress induced by sample

spinning in solid state nuclear magnetic resonance, Journal of Chemical Physics 128 (2008) 052304 ( abstract )

43. Weidong Dou, Jiabao Zhu, Qing Liao, Hanjie Zhang, Pimo He, and Shining Bao, Monolayer structure of tetracene on Cu

(100) surface: Parallel geometry, Journal of Chemical Physics 128 (2008) 244706 ( abstract )

44. Panagiotis G. Karamertzanis et al., Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational

polymorphs, Journal of Chemical Physics 128 (2008) 244708 ( abstract )

45. Anne-Christine Uldry et al., Quantifying Weak Hydrogen Bonding in Uracil and 4-Cyano-4'-ethynylbiphenyl: A Combined

Computational and Experimental Investigation of NMR Chemical Shifts in the Solid State, J. Am. Chem. Soc. 130 (2008) 945–954 ( abstract )

46. Oliver R. Inderwildi, Stephen J. Jenkins, and David A. King, Dynamic Interplay between Diffusion and Reaction: Nitrogen

Recombination on Rh{211} in Car Exhaust Catalysis, J. Am. Chem. Soc. 130 (2008) 2213–2220 ( abstract )

47. Bo Zheng et al., Temperature Controlled Reversible Change of the Coordination Modes of the Highly Symmetrical

Multitopic Ligand To Construct Coordination Assemblies: Experimental and Theoretical Studies, J. Am. Chem. Soc. 130 (2008) 7778–7779 ( abstract )

48. David L. Bryce, Elijah B. Bultz, and Dominic Aebi, Calcium-43 Chemical Shift Tensors as Probes of Calcium Binding

Environments. Insight into the Structure of the Vaterite CaCO3 Polymorph by 43Ca Solid-State NMR Spectroscopy,

J. Am. Chem. Soc. 130 (2008) 9282–9292 ( abstract )