-castep文汇总.docVIP

1. Alvin L.-S. Chua, Nicole A. Benedek, Lin Chen, Mike W. Finnis and Adrian P. Sutton, A genetic algorithm for predicting the structures of interfaces in multicomponent systems, Nature Materials 9 (2010) 418–422 ( abstract ) 2. Zhiguo Yi et al., An orthophosphate semiconductor with photooxidation properties under visible-light irradiation, Nature Materials 9 (2010) 559–564 ( abstract ) 3. Chris J. Pickard and R. J. Needs, Aluminium at terapascal pressures, Nature Materials 9 (2010) 624–627 ( abstract ) 4. Florian von Wrochem et al., Efficient electronic coupling and improved stability with dithiocarbamate-based molecular junctions, Nature Nanotechnology 5 (2010) 618–624 ( abstract ) 5. Wansheng Xiao, Dayong Tan, Xiaolin Xiong, Jing Liu, and Jian Xu, Large volume collapse observed in the phase transition in cubic PbCrO3 perovskite, PNAS 107 (2010) 14026–14029 ( abstract ) 6. G. Mercurio et al., Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches, Physical Review Letters 104 (2010) 036102 ( abstract ) 7. Xin-Zheng Li, Matthew I. J. Probert, Ali Alavi, and Angelos Michaelides, Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces, Physical Review Letters 104 (2010) 066102 ( abstract ) 8. Albert P. Bartok, Mike C. Payne, Risi Kondor, Gabor Csanyi, Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons, Physical Review Letters 104 (2010) 136403 ( abstract ) 9. Adem Tekin, Riccarda Caputo, and Andreas Zuttel, First-Principles Determination of the Ground-State Structure of LiBH4 , Physical Review Letters 104 (2010) 215501 ( abstract ) 10. Alexandra Friedrich et al., Novel Rhenium Nitrides, Physical Review Letters 105 (2010) 085504 ( abstract ) 11. M. K. Bradley et al., Methoxy Species on Cu(110): Understanding the Local Structure of a Key Catalytic Reaction Intermediate, Physical Review Letters 105 (2010) 086101 ( abstract )