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CASTEP Scientific References - 2010 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¨C422 ( abstract )
G. Mercurio et al.,
Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches,
Physical Review Letters 104 (2010) 036102 ( abstract )
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 )
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 )
D. Liu, S. Clark, and J. Robertson,
Oxygen vacancy levels and electron transport in Al2O3,
Applied Physics Letters 96 (2010) 032905 ( abstract )
Zhenkui Zhang, Ying Dai, Baibiao Huang, and Myung-Hwan Whangbo,
Quantum confinement effect on the vacancy-induced spin polarization in carbon, silicon, and germanium nanoparticles: Density functional analysis,
Applied Physics Letters 96 (2010) 062505 ( abstract )
Haowei Zhang et al.,
Ionic doping effect in ZrO2 resistive switching memory,
Applied Physics Letters 96 (2010) 123502 ( abstract )
Fu-Yang Tian, Yuan-Xu Wang, V. C. Lo, and Jiang Sheng,
An ab initio investigation of boron nanotube in ringlike cluster form,
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C. Rohr et al.,
Molecular Jigsaw: Pattern Diversity Encoded by Elementary Geometrical Features,
Nano Letters 10 (2010) 833¨C837 ( abstract )
J. Wang, S. J. Xiong, X. L. Wu, T. H. Li, and Paul K. Chu,
Glycerol-Bonded 3C-SiC Nanocrystal Solid Films Exhibiting Broad and Stable Violet to Blue-Green Emission,
Nano Letters 10 (2010) 1466¨C1471 ( abstract )
Guoliang Chai, Chensheng Lin, Minyi Zhang, Jinyun Wang and Wendan Cheng,
First-principles study of CN carbon nitride nanotubes,
Nanotechnology 21 (2010) 195702 ( abstract )
Matete G. Mashapa, Suprakas Sinha Ray,
Effect of Oxygen Doping on Electrical Properties of Small Radius (2, 1) Single-Walled Carbon Nanotubes,
Journal of Nanoscience and Nanotechnology 10 (2010) 4234¨C4239 ( abstract )
Hongzhi Luo et al.,
The structural and magnetic properties of Mn2-xFexNiGa Heusler alloys,
Journal of Applied Physics 107 (2010) 013905 ( abstract )
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W-doped anatase TiO2 transparent conductive oxide films: Theory and experiment,
Journal of Applied Physics 107 (2010) 063707 ( abstract )
A. Chroneos,
Dopant-vacancy cluster formation in germanium,
Journal of Applied Physics 107 (2010) 076101 ( abstract )
Yanlu Li et al.,
Structural, electronic, and optical properties of ¦Á, ¦Â, and ¦Ã-TeO2,
Journal of Applied Physics 107 (2010) 093506 ( abstract )
A. Chroneos and C. A. Londos,
Interaction of A-centers with isovalent impurities in silicon,
Journal of Applied Physics 107 (2010) 093518 ( abstract )
Chris J. Pickard, R. J. Needs,
Hypothetical low-energy chiral framework structure of group 14 elements,
Physical Review B 81 (2010) 014106 ( abstract )
K. Y. Tse, D. Liu, and J. Robertson,
Electronic and atomic structure of metal-HfO2 interfaces,
Physical Review B 81 (2010) 035325 ( abstract )
Raphael Shirley, Markus Kraft, Oliver R. Inderwildi,
Electronic and optical properties of aluminium-doped anatase and rutile TiO2 from ab initio calculations,
Physical Review B 81 (2010) 075111 ( abstract )
J. A. Verges and P. L. de Andres,
Trapping of electrons near chemisorbed hydrogen on graphene,
Physical Review B 81 (2010) 075423 ( abstract )
Hayley McKay, David J. Wales, S. J. Jenkins, J. A. Verges, and P. L. de Andres,
Hydrogen on graphene under stress: Molecular dissociation and gap opening,
Physical Review B 81 (2010) 075425 ( abstract )
Payam Kaghazchi and Timo Jacob,
Oxygen-induced reconstruction of Re(101-10) studied by density functional theory,
Physical Review B 81 (2010) 075431 ( abstract )
D. Spagnoli, K. Refson, K. Wright, and J. D. Gale
Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite,
Physical Review B 81 (2010) 094106 ( abstract )
S. J. Clark, J. Robertson, S. Lany, and A. Zunger,
Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals,
Physical Review B 81 (2010) 115311 ( abstract )
Shinta Watanabe, Kazuyoshi Ogasawara, Masahito Yoshino, and Takanori Nagasaki,
First-principles and experimental analysis of fn-fn-1d1 absorption spectra and multiplet energy levels of Pr3+, Nd3+, and U3+ in LiYF4,
Physical Review B 81 (2010) 125128 ( abstract )
J. Sanchez, J. Fullea, M. C. Andrade, and P. L. de Andres,
Ab initio molecular dynamics simulation of hydrogen diffusion in ¦Á-iron,
Physical Review B 81 (2010) 132102 ( abstract )
Pavlin D. Mitev, Kersti Hermansson, Barbara Montanari, and Keith Refson,
Soft modes in strained and unstrained rutile TiO2,
Physical Review B 81 (2010) 134303 ( abstract )
Yuki Nakamoto et al.,
Ca-VI: A high-pressure phase of calcium above 158 GPa,
Physical Review B 81 (2010) 140106 ( abstract )
Erlend R. M. Davidson, Ali Alavi, and Angelos Michaelides,
Dynamics of quantum tunneling: Effects on the rate and transition path of OH on Cu(110),
Physical Review B 81 (2010) 153410 ( abstract )
Hannes Guhl, Wolfram Miller, and Karsten Reuter,
Water adsorption and dissociation on SrTiO3(001) revisited: A density functional theory study,
Physical Review B 81 (2010) 155455 ( abstract )
Elodie Salager et al.,
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy,
J. Am. Chem. Soc. 132 (2010) 2564¨C2566 ( abstract )
Lionel A. Truflandier et al.,
DFT-NMR Investigation and 51V 3QMAS Experiments for Probing Surface OH Ligands and the Hydrogen-Bond Network in a Polyoxovanadate Cluster: The Case of Cs4[H2V10O28].4H2O,
J. Am. Chem. Soc. 132 (2010) 4653¨C4668 ( abstract )
Itzam De Gortari et al.,
Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State,
J. Am. Chem. Soc. 132 (2010) 5993¨C6000 ( abstract )
A. Bouhemadou,
Structural, elastic, electronic and thermal properties of M2SbP (M = Ti, Zr and Hf),
Philosophical Magazine 90 (2010) 1623¨C1638 ( abstract )
Zhongxia Han et al.,
Novel Large-Pore Aluminophosphate Molecular Sieve STA-15 Prepared Using the Tetrapropylammonium Cation As a Structure Directing Agent,
Chemistry of Materials 22 (2010) 338¨C346 ( abstract )
Bing-Ping Yang et al.,
NaVO2(IO3)2(H2O): A Unique Layered Material Produces A Very Strong SHG Response,
Chemistry of Materials 22 (2010) 1545¨C1550 ( abstract )
Dennis P. Butcher, Jr. and Andrew A. Gewirth,
Photoelectrochemical Response of TlVO4 and InVO4:TlVO4 Composite,
Chemistry of Materials 22 (2010) 2555¨C2562 ( abstract )
Igor Moudrakovski, Stephen Lang, Serguei Patchkovskii and John Ripmeester,
High Field 33S Solid State NMR and First-Principles Calculations in Potassium Sulfates,
J. Phys. Chem. A 114 (2010) 309¨C316 ( abstract )
Hong-Ling Cui et al.,
First-Principles Study of High-Pressure Behavior of Solid ¦Â-HMX,
J. Phys. Chem. A 114 (2010) 1082¨C1092 ( abstract )
Cory M. Widdifield and David L. Bryce,
Solid-State 79/81Br NMR and Gauge-Including Projector-Augmented Wave Study of Structure, Symmetry, and Hydration State in Alkaline Earth Metal Bromides,
J. Phys. Chem. A 114 (2010) 2102¨C2116 ( abstract )
B. J. Nagare, Sajeev Chacko, D. G. Kanhere,
Ferromagnetism in Carbon-Doped Zinc Oxide Systems,
J. Phys. Chem. A 114 (2010) 2689¨C2696 ( abstract )
Dawn L. Geatches, Stewart J. Clark, and Hugh C. Greenwell,
Role of Clay Minerals in Oil-Forming Reactions,
J. Phys. Chem. A 114 (2010) 3569¨C3575 ( abstract )
Tingting Lin, Xiang-Yang Liu and Chaobin He,
Ab Initio Elasticity of Poly(lactic acid) Crystals,
J. Phys. Chem. B 114 (2010) 3133¨C3139 ( abstract )
Hiyam Hamaed, Eric Ye, Konstantin Udachin and Robert W. Schurko,
Solid-State 137Ba NMR Spectroscopy: An Experimental and Theoretical Investigation of 137Ba Electric Field Gradient Tensors and Their Relation to Structure and Symmetry,
J. Phys. Chem. B 114 (2010) 6014¨C6022 ( abstract )
Menghao Wu, Xiaojun Wu, Yi Gao, and Xiao Cheng Zeng,
Patterned Hydrogenation of Graphene: Magnetic Quantum Dot Array,
J. Phys. Chem. C 114 (2010) 139¨C142 ( abstract )
Yanlu Li et al.,
First-Principles Study of the Electronic Structure, Optical Properties, and Lattice Dynamics of BC2N,
J. Phys. Chem. C 114 (2010) 2783¨C2791 ( abstract )
Claudio Melis, Alessandro Mattoni and Luciano Colombo,
Atomistic Investigation of Poly(3-hexylthiophene) Adhesion on Nanostructured Titania,
J. Phys. Chem. C 114 (2010) 3401¨C3406 ( abstract )
Eric van Steen and Pieter van Helden,
A DFT Study of Hydrogen Dissociation on CO- and C-Precovered Fe(100) Surfaces,
J. Phys. Chem. C 114 (2010) 5932¨C5940 ( abstract )
Rui Shi, Jie Lin, Yajun Wang, Jing Xu and Yongfa Zhu,
Visible-Light Photocatalytic Degradation of BiTaO4 Photocatalyst and Mechanism of Photocorrosion Suppression,
J. Phys. Chem. C 114 (2010) 6472¨C6477 ( abstract )
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Stability and Decomposition of NaBH4,
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Experimental and Theoretical Studies on the Enhanced Photocatalytic Activity of ZnWO4 Nanorods by Fluorine Doping,
J. Phys. Chem. C 114 (2010) 7680¨C7688 ( abstract )
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Kinetics of Hydrogen Desorption in NaAlH4 and Ti-Containing NaAlH4,
J. Phys. Chem. C 114 (2010) 8026¨C8031 ( abstract )
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Design of Superhard Ternary Compounds under High Pressure: SiC2N4 and Si2CN4,
J. Phys. Chem. C 114 (2010) 8609¨C8613 ( abstract )
Piotr Zarzycki, Sebastien Kerisit and Kevin M. Rosso,
Molecular Dynamics Study of the Electrical Double Layer at Silver Chloride-Electrolyte Interfaces,
J. Phys. Chem. C 114 (2010) 8905¨C8916 ( abstract )
Su-Qin Zhou, Feng-Qi Zhao, Xue-Hai Ju, Xiao-Chun Cheng and Jian-Hua Yi,
A Density Functional Theory Study of Adsorption and Decomposition of Nitroamine Molecules on the Al(111) Surface,
J. Phys. Chem. C 114 (2010) 9390¨C9397 ( abstract )
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Structural stability of polymeric nitrogen: A first-principles investigation,
The Journal of Chemical Physics 132 (2010) 024502 ( abstract )
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Structural investigation and thermodynamical properties of alkali calcium trihydrides,
The Journal of Chemical Physics 132 (2010) 114504 ( abstract )
Aurelien Trivella, Thomas Gaillard, Roland H. Stote, and Petra Hellwig,
Far infrared spectra of solid state aliphatic amino acids in different protonation states,
The Journal of Chemical Physics 132 (2010) 115105 ( abstract )
Liancheng Wang et al.,
Order-disorder phase transition and dissociation of hydrogen sulfide under high pressure: Ab initio molecular dynamics study,
The Journal of Chemical Physics 132 (2010) 164506 ( abstract )
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Stability, elastic and electronic properties of palladium nitride,
J. Phys.: Condens. Matter 22 (2010) 015404 ( abstract )
Nicholas Zonias, Pavlos Lagoudakis and Chris-Kriton Skylaris,
Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods,
J. Phys.: Condens. Matter 22 (2010) 025303 ( abstract )
M I J Probert,
An ab initio study of xenon retention in ¦Á-quartz,
J. Phys.: Condens. Matter 22 (2010) 025501 ( abstract )
Guodong Liu, Shulin Ji, Liangliang Yin, Guangtao Fei and Changhui Ye,
An investigation of the electronic properties of MgO doped with group III, IV, and V elements: trends with varying dopant atomic number,
J. Phys.: Condens. Matter 22 (2010) 046002 ( abstract )
Jia-Xiang Shang, Kun Guan and Fu-He Wang,
Atomic structure and adhesion of the Nb(001)/¦Á-Nb5Si3(001) interface: a first-principles study,
J. Phys.: Condens. Matter 22 (2010) 085004 ( abstract )
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Surface stress in d-band metal surfaces,
J. Phys.: Condens. Matter 22 (2010) 135007 ( abstract )
Yudong Wang and Nanxian Chen,
Atomistic study of misfit dislocation in metal/SiC(111) interfaces,
J. Phys.: Condens. Matter 22 (2010) 135009 ( abstract )
Mikhail Kibalchenko, Jonathan R Yates and Alfredo Pasquarello,
First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2,
J. Phys.: Condens. Matter 22 (2010) 145501 ( abstract )
Chun-Li Hu and Jiang-Gao Mao,
First-principles study of electronic structures and nonlinear optical properties of AMoO3(IO3) (A = Li, Rb and Cs) crystals,
J. Phys.: Condens. Matter 22 (2010) 155801 ( abstract )
M H N Assadi , Y B Zhang and S Li,
Hydrogen multicenter bond mediated magnetism in Co doped ZnO,
J. Phys.: Condens. Matter 22 (2010) 156001 ( abstract )
Zongyan Zhao, Zhaosheng Li and Zhigang Zou,
Surface properties and electronic structure of low-index stoichiometric anatase TiO2 surfaces,
J. Phys.: Condens. Matter 22 (2010) 175008 ( abstract )
Yong-li Wang, Shi Liu, Li-jian Rong and Yuan-ming Wang,
A first principles study of the thermal stability of Am(MH4)n light complex hydrides,
J. Phys.: Condens. Matter 22 (2010) 175502 ( abstract )
Chunqiang Zhuang, Xiaoqing Li, Jijun Zhao, Lei Liu and Xin Jiang,
Stability and mechanical properties of BCx crystals: the role of B-B bonds and boron concentration,
J. Phys.: Condens. Matter 22 (2010) 215401 ( abstract )
Changbo Chen et al.,
New high-pressure phase of BaH2 predicted by ab initio studies,
J. Phys.: Condens. Matter 22 (2010) 225401 ( abstract )
Hannes Guhl, Wolfram Miller and Karsten Reuter,
Oxygen adatoms at SrTiO3(0 0 1): A density-functional theory study,
Surface Science 604 (2010) 327¨C376 ( abstract )
C. Vinod Chandran et al.,
Improving sensitivity and resolution of MQMAS spectra: A 45Sc-NMR case study of scandium sulphate pentahydrate,
Journal of Magnetic Resonance 203 (2010) 226¨C235 ( abstract )
Derek S. Middlemiss, Frederic Blanc, Chris J. Pickard, Clare P. Grey,
Solid-state NMR calculations for metal oxides and gallates: Shielding and quadrupolar parameters for perovskites and related phases,
Journal of Magnetic Resonance 204 (2010) 1¨C10 ( abstract )
Haifeng Shi, Zhaosheng Li, Jinhua Ye and Zhigang Zou,
2-propanol photodegradation over molybdates: effects of chemical compositions and electronic structures,
J. Phys. D: Appl. Phys. 43 (2010) 085402 ( abstract )
Ling Xu, Chao-Qun Tang, Jun Qian, Zong-Bin Huang,
Theoretical and experimental study on the electronic structure and optical absorption properties of P-doped TiO2,
Applied Surface Science 256 (2010) 2668¨C26671 ( abstract )
John V. Hanna et al.,
A 93Nb Solid-State NMR and Density Functional Theory Study of Four- and Six-Coordinate Niobate Systems,
Chemistry - A European Journal 16 (2010) 3222¨C3239 ( abstract )
Eiji Takahashi, Hikaru Takaya, Takeshi Naota,,
Dynamic Vapochromic Behaviors of Organic Crystals Based on the Open-Close Motions of S-Shaped Donor-Acceptor Folding Units,
Chemistry - A European Journal 16 (2010) 4793¨C4802 ( abstract )
Celine Chizallet and Pascal Raybaud,
Acidity of Amorphous Silica-Alumina: From Coordination Promotion of Lewis Sites to Proton Transfer,
ChemPhysChem 11 (2010) 105¨C108 ( abstract )
Andrew D. Burnett et al.,
Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN,
ChemPhysChem 11 (2010) 368¨C378 ( abstract )
Choongkeun Lee and Karl Sohlberg,
The effect of substitution on reorganization energy and charge mobility in metal free phthalocyanine,
Chemical Physics 367 (2010) 7¨C19 ( abstract )
Yu-Hua Liu, Yu Xie, Zhong-Yuan Lu,
Electronic and charge-transport properties of 1,1,2,3,4,5-hexaphenysilole (HPS) crystal from theoretical calculations,
Chemical Physics 367 (2010) 160¨C166 ( abstract )
Xiaoyu Yang, Richard P. Bruin, Martin T. Dove,
Developing an End-to-End Scientific Workflow: A Case Study Using a Comprehensive Workflow Platform in e-Science,
Computing in Science and Engineering 12 (2010) 52¨C61 ( abstract )
Yuliang Mao, G Malcolm Stocks and Jianxin Zhong,
First-principles study of the doping effects in bilayer graphene,
New Journal of Physics 12 (2010) 033046 ( abstract )
Martin S. Adam et al.,
Stability and cooperativity of hydrogen bonds in dihydroxybenzoic acids,
New Journal of Chemistry 34 (2010) 85¨C91 ( abstract )
Chuan-Fu Sun, Chun-Li Hu, Fang Kong, Bing-Ping Yang and Jiang-Gao Mao,
Syntheses and crystal structures of four new silver(I) iodates with d0-transition metal cations,
Dalton Transactions 39 (2010) 1473¨C1479 ( abstract )
Wei-Long Zhang et al.,
Lone electron-pair enhancement of SHG responses in eulytite-type compounds: AII3MIII(PO4)3 (A = Pb, M = Bi; A = Ba, M = Bi, La),
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Sarah E. Lister, Anne Soleilhavoup, Ray L. Withers, Paul Hodgkinson and John S. O. Evans,
Structures and Phase Transitions in (MoO2)2P2O7,
Inorganic Chemistry 49 (2010) 2290¨C2301 ( abstract )
Pei-Xin Li et al.,
Explorations of New Second-Order Nonlinear Optical Materials in the KI-MII -IV-O Systems,
Inorganic Chemistry 49 (2010) 4599¨C4605 ( abstract )
Jasquelin Pena, Kideok D. Kwon, Keith Refson, John R. Bargar and Garrison Sposito,
Mechanisms of nickel sorption by a bacteriogenic birnessite,
Geochimica et Cosmochimica Acta 74 (2010) 3076¨C3089 ( abstract )
Abir De Sarkar, Francisco Ample, Christian Joachim,
The electronic transparency of a single CO molecule at contact,
Chemical Physics Letters 484 (2010) 237¨C241 ( abstract )
Yong-Hui Zhang et al.,
Effects of dopant and defect on the adsorption of carbon monoxide on graphitic boron nitride sheet: A first-principles study,
Chemical Physics Letters 484 (2010) 266¨C270 ( abstract )
Hossein A. Dabbagh, Mehdi Zamani, Hossein Farrokhpour, Mansoor Namazian, Hossein Etedali Habibabadi,
Influence of B, Ga and In impurities in the structure and electronic properties of alumina nanoball,
Chemical Physics Letters 485 (2010) 176¨C182 ( abstract )
A. Chroneos, R. Kube, H. Bracht, R. W. Grimes and U. Schwingenschlogl,
Vacancy-indium clusters in implanted germanium,
Chemical Physics Letters 490 (2010) 38¨C40 ( abstract )
Jianmei Yuan and Yunqing Huang,
Structural, electronic and optical properties of smallest (2,2) carbon nanotube: A plane-wave pseudopotential total energy calculation,
Journal of Molecular Structure: THEOCHEM 942 (2010) 88¨C92 ( abstract )
Dongliang Liu, Jianguo Deng, Yongzhong Jin,
First-principles analysis of the adsorption of aluminum and chromium atoms on the HfC (0 0 1) surface,
Computational Materials Science 47 (2010) 625¨C629 ( abstract )
Y. Medkour, A. Roumili, D. Maouche, M. Reffas, A. Saoudi,
First principles study of structural, elastic and electronic properties of ACY3 (A = Al, In and Tl),
Computational Materials Science 47 (2010) 973¨C976 ( abstract )
Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng,
First-principles calculations of structural, electronic and optical properties of tetragonal SnO2 and SnO,
Computational Materials Science 47 (2010) 1016¨C1022 ( abstract )
Erjun Zhao, Jinping Wang, Jian Meng, Zhijian Wu,
Structural, mechanical and electronic properties of 4d transition metal mononitrides by first-principles,
Computational Materials Science 47 (2010) 1064¨C1071 ( abstract )
Aimin Hao et al.,
First-principles investigations on electronic and elastic properties of YX (X = N, P, As and Sb) under high pressure,
Computational Materials Science 48 (2010) 59¨C64 ( abstract )
Y. Medkour et al.,
Electronic properties and pressure effect on the structural behaviour of M2AC (M = V, Nb and A = P, As),
Computational Materials Science 48 (2010) 174¨C178 ( abstract )
Shaobin Tang and Zexing Cao,
Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons,
Computational Materials Science 48 (2010) 648¨C654 ( abstract )
Xingjuan Ying and Zhengji Ni,
Study on the absorption spectra and electronic structures of the CsI crystal with cesium vacancy,
Computational Materials Science 48 (2010) 658¨C661 ( abstract )
Qi-Jun Liu et al.,
Mechanical and thermodynamic properties of seven phases of SrHfO3: First-principles calculations,
Computational Materials Science 48 (2010) 677¨C679 ( abstract )
Li Liu et al.,
Zn[Htma][ddm]: An Interesting Three-Dimensional Chiral Nonlinear Optical-Active Zinc-Trimesate Framework,
Crystal Growth and Design 10 (2010) 930¨C936 ( abstract )
A. Friedrich et al.,
Persistence of the stereochemical activity of the Bi3+ lone electron pair in Bi2Ga4O9 up to 50 GPa and crystal structure of the high-pressure phase,
Acta Crystallographica B 66 (2010) 323¨C337 ( abstract )
Andre Sutrisno et al.,
Exploring the limits of 73Ge solid-state NMR spectroscopy at ultrahigh magnetic field,
Chemical Communications 46 (2010) 2817¨C2819 ( abstract )
Stewart F. Parker et al.,
Structure determination of adsorbed hydrogen on a real catalyst,
Chemical Communications 46 (2010) 2959¨C2961 ( abstract )
John M. Griffin, Andrew J. Miller, Andrew J. Berry, Stephen Wimperis and Sharon E. Ashbrook,
Dynamics on the microsecond timescale in hydrous silicates studied by solid-state 2H NMR spectroscopy,
Phys. Chem. Chem. Phys. 12 (2010) 2989¨C2998 ( abstract )
Xiao Liang Hu, Jiri Klimes and Angelos Michaelides,
Proton transfer in adsorbed water dimers,
Phys. Chem. Chem. Phys. 12 (2010) 3953¨C3956 ( abstract )
Ruoyu Li et al.,
A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid,
Phys. Chem. Chem. Phys. 12 (2010) 5329¨C5340 ( abstract )
D. Arbeck et al.,
Piezoelastic properties of retgersite determined by ultrasonic measurements,
The European Physical Journal B 73 (2010) 167¨C175 ( abstract )
X. Y. Liu, W. G. Sun, C. Y. Wang and Y. J. Tang,
First-principle study of interaction of molecular hydrogen with BC3 composite single-walled nanotube,
The European Physical Journal D 56 (2010) 341¨C345 ( abstract )
B. Ghebouli, M. A. Ghebouli, M. Fatmi,
First-principles study of structural, elastic, electronic and optical properties of perovskites XCaH3 (X = Cs and Rb) under pressure,
Solid State Sciences 12 (2010) 587¨C596 ( abstract )
A. Bouhemadou and K. Haddadi,
Structural, elastic, electronic and thermal properties of the cubic perovskite-type BaSnO3,
Solid State Sciences 12 (2010) 630¨C636 ( abstract )
M. J. Phasha, A. S. Bolokanga and P. E. Ngoepe,
Solid-state transformation in nanocrystalline Ti induced by ball milling,
Materials Letters 64 (2010) 1215¨C1218 ( abstract )
S. T. Murphy, H. Lu, R. W. Grimes,
General relationships for isovalent cation substitution into oxides with the rocksalt structure,
Journal of Physics and Chemistry of Solids 71 (2010) 735¨C738 ( abstract )
Benhai Yu, Dong Chen, Qingbin Tang, Chunlei Wang, Deheng Shi,
Structural, electronic, elastic and thermal properties of Mg2Si,
Journal of Physics and Chemistry of Solids 71 (2010) 758¨C763 ( abstract )
Hongzhi Fu, WenFang Liu, and Tao Gao,
Atomistic simulation of MgS polymorphs,
physica status solidi (b) 247 (2010) 48¨C53 ( abstract )
Lu Song and Yuan-Xu Wang,
First-principles study of W, WN, WN2, and WN3,
physica status solidi (b) 247 (2010) 54¨C58 ( abstract )
Arndt Jenichen and Cornelia Engler,
Stability and band gaps of InGaP, BGaP, and BInGaP alloys: Density-functional supercell calculations,
physica status solidi (b) 247 (2010) 59¨C66 ( abstract )
Zi-Jiang Liu et al.,
Density functional calculations of the electronic structure and optical properties of magnesium oxide,
physica status solidi (b) 247 (2010) 157¨C162 ( abstract )
Jiemin Wang and Jinfeng Sun,
Elastic and thermodynamic properties of IrN2 under pressure,
physica status solidi (b) 247 (2010) 921¨C926 ( abstract )
Xiuwen Zhou, Tingyu Liu, Qiren Zhang, Fang Cheng, Hailing Qiao,
Electronic structure and optical properties of CdWO4 with oxygen vacancy studied from first principles,
Solid State Communications 150 (2010) 5¨C8 ( abstract )
D. Cherrad, D. Maouche, M. Reffas, A. Benamrani,
Structural, elastic, electronic and optical properties of the cubic perovskites CaXO3 (X = Hf and Sn),
Solid State Communications 150 (2010) 350¨C355 ( abstract )
Xian Zhang, Wenchuang Wang, Qingfeng Zeng, Hui Li,
First-principles study of the dielectric properties and infrared reflectance spectrum of Y2O3,
Solid State Communications 150 (2010) 360¨C363 ( abstract )
Qinglin Xia et al.,
First-principles investigations of the band structure and optical properties of ¦Ã-boron,
Solid State Communications 150 (2010) 605¨C608 ( abstract )
Fei Yu, Jiu-Xun Sun, Wei Yang, Rong-Gang Tian, Guang-Fu Ji,
A study of the phase transitions, electronic structures and optical properties of Mg2Si under high pressure,
Solid State Communications 150 (2010) 620¨C624 ( abstract )
D. Cherrad, D. Maouche, L. Louail, M. Maamache,
Ab initio comparative study of the structural, elastic and electronic properties of SnAMn3 (A = N, C) antiperovskite cubic compounds,
Solid State Communications 150 (2010) 782¨C787 ( abstract )
Jianyu Chen, Guangjun Zhao, Yuanyuan Sun, Tingyu Liu,
Theoretical study on the electronic structures and optical properties of YAlO3 crystal with interstitial oxygen atom,
Solid State Communications 150 (2010) 897¨C900 ( abstract )
K. Haddadi, A. Bouhemadou, L. Louail,
Ab initio investigation of the structural, elastic and electronic properties of the anti-perovskite TlNCa3,
Solid State Communications 150 (2010) 932¨C937 ( abstract ) Theoretical investigations of the physical properties of tetragonal CaSiO3 perovskite ,
Solid State Communications 150 (2010) 943¨C948 ( abstract )
Yude Wang, Qiuying Mu, Guofeng Wang, Zhenlai Zhou,
Sensing characterization to NH3 of nanocrystalline Sb-doped SnO2 synthesized by a nonaqueous sol-gel route,
Sensors and Actuators B: Chemical 145 (2010) 847¨C853 ( abstract )
Guang-Hua Liu, Xiao-Yan Deng and Rui Wen,
Electronic and optical properties of monoclinic and rutile vanadium dioxide,
Journal of Materials Science 45 (2010) 3270¨C3275 ( abstract )
Xiong Lu et al.,
The effects of hydroxyl groups on Ca adsorption on rutile surfaces: a first-principles study,
Journal of Materials Science: Materials in Medicine 21 (2010) 1¨C10 ( abstract )
Feng Peng, Dong Chen, Xiangdong Yang,
Elasticity and thermodynamic properties of ¦Á-Ta4AlC3 under pressure,
Journal of Alloys and Compounds 489 (2010) 140¨C145 ( abstract )
Li Wei, Chen Jun-fang, Wang Teng,
Electronic and elastic properties of Li3N under different pressure,
Physica B: Condensed Matter 405 (2010) 400¨C403 ( abstract )
Hongshang Dai, Jing Du, Li Wang, Chuanxiao Peng, Xiangfa Liu,
First-principle study of the AlP/Si interfacial adhesion,
Physica B: Condensed Matter 405 (2010) 573¨C578 ( abstract )
Y. H. Duan, Y. Sun, J. Feng, M. J. Peng,
Thermal stability and elastic properties of intermetallics Mg2Pb,
Physica B: Condensed Matter 405 (2010) 701¨C704 ( abstract )
Y. C. Ding et al.,
First-principles study electronic and optical properties of p-type Al-doped ¦Ã-Si3N4,
Physica B: Condensed Matter 405 (2010) 828¨C833 ( abstract )
Hongzhi Fu, Min Teng, Xinhua Hong, Ying Lu, Tao Gao,
Elastic and thermodynamic properties of ZrB2: First principle study,
Physica B: Condensed Matter 405 (2010) 846¨C851 ( abstract )
Yefei Li et al.,
First-principles study on the stability and mechanical property of eta M3W3C (M=Fe, Co, Ni) compounds,
Physica B: Condensed Matter 405 (2010) 1011¨C1017 ( abstract )
B. Xiao et al.,
The elasticity, bond hardness and thermodynamic properties of X2B (X=Cr, Mn, Fe, Co, Ni, Mo, W) investigated by DFT theory ,
Physica B: Condensed Matter 405 (2010) 1274¨C1278 ( abstract )
Bo Kong, Xiang-Rong Chen, Ling-Cang Cai, Jun Zhu,
Structural and elastic properties of typical equiatomic ternary intermetallic compound TiNiSi under pressure,
Physica B: Condensed Matter 405 (2010) 1591¨C1595 ( abstract )
Peng-Xian Lu, Zi-Gang Shen, Xing Hu,
A comparison study on the electronic structure of the thermoelectric materials CoSb3 and LaFe3CoSb12,
Physica B: Condensed Matter 405 (2010) 1740¨C1744 ( abstract )
R. Chowdhury, P. Rees, S. Adhikari, F. Scarpa, S. P. Wilks,
Electronic structures of silicon doped ZnO,
Physica B: Condensed Matter 405 (2010) 1980¨C1985 ( abstract )
Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng,
Theoretical calculations of mechanical, electronic, chemical bonding and optical properties of delafossite CuAlO2,
Physica B: Condensed Matter 405 (2010) 2028¨C2033 ( abstract )
Lei Liu, Yan Bi, Jian Xu, Xiangrong Chen,
Ab initio study of the elastic properties of sodium chloride at high pressure,
Physica B: Condensed Matter 405 (2010) 2175¨C2180 ( abstract )
Jun-ichi Tani, Masanari Takahashi, Hiroyasu Kido,
Lattice dynamics of ¦Â-FeSi2 from first-principles calculations,
Physica B: Condensed Matter 405 (2010) 2200¨C2204 ( abstract )
M. G. Brik, I. Sildos, V. Kiisk,
First-principles calculations of optical and electronic properties of pure and Sm3+-doped TiO2,
Physica B: Condensed Matter 405 (2010) 2450¨C2456 ( abstract )
M. Aftabuzzaman and A.K.M.A. Islam,
New superconducting RbFe2As2: A first-principles investigation,
Physica C: Superconductivity 470 (2010) 202¨C205 ( abstract )
DeXing Li, Linhan Lin and Jiayou Feng,
Electronic state and momentum matrix of H-passivated silicon nanonets: A first-principles calculation,
Physica E: Low-dimensional Systems and Nanostructures 42 (2010) 1583¨C1589 ( abstract )
X. Y. Zhang, X. H. Yan, Y. R. Yang,
Electronic structure and optical properties of single walled ZnSe nanotubes,
Physica E: Low-dimensional Systems and Nanostructures 42 (2010) 1896¨C1900 ( abstract )
Chunying Zuo, Jing Wen, Shenglong Zhu, Cheng Zhong,
The effect of CAl (Ga) codoping on p-type tendency in zinc oxide by first-principles,
Optical Materials 32 (2010) 595¨C598 ( abstract )
Michael Pravica, Eunja Kim, Sergey Tkachev, Paul Chow, Yuming Xiao,
High-pressure studies of melamine,
High Pressure Research 30 (2010) 65¨C71 ( abstract )
Z. Li, J. Huang, A. Meng, and B. Zheng,
Crystal structure, energy band and optical properties of benzoic acid 2-amino-4,6-dimethylpyrimidine (1:1) co-crystals,
Journal of Structural Chemistry 51 (2010) 53¨C59 ( abstract )
Zhi-Wei He, Su-Qin Zhou, Xue-Hai Ju and Zu-Liang Liu,
Computational investigation on 2,6-diamino-3,5-dinitropyridine-1-oxide crystal,
Structural Chemistry 21 (2010) 651¨C656 ( abstract )
Alexander Chroneos and Hartmut Bracht,
Impact of oxygen on the diffusion of silicon in germanium: density functional theory calculations,
Semiconductor Science and Technology 25 (2010) 045002 ( abstract )
James A. Kaduk, Mark A. Toft, and Joseph T. Golab,
Crystal structure of antimony oxalate hydroxide, Sb(C2O4)OH,
Powder Diffraction 25 (2010) 19¨C24 ( abstract )
Zhiwen Yang et al.,
First-principle studies of Ca-X (X=Si,Ge,Sn,Pb) intermetallic compounds,
Journal of Solid State Chemistry 183 (2010) 136¨C143 ( abstract )
Xinde Tang, Hongqi Ye, Hui Liu, Chenxia Ma, Zhi Zhao,
Photocatalytic splitting of water under visible-light irradiation over the NiOx-loaded Sm2InTaO7 with 4f-d10-d0 configuration,
Journal of Solid State Chemistry 183 (2010) 192¨C197 ( abstract )
Shoji Yamanaka, Akira Yasuda, Hajime Miyata,
High pressure synthesis and properties of ternary titanium (III) fluorides in the system KFTiF3 containing regular pentagonal bipyramids [TiF7] ,
Journal of Solid State Chemistry 183 (2010) 256¨C261 ( abstract )
C. A. Barboza et al.,
Structural, electronic and optical properties of orthorhombic CdGeO3 from first principles calculations,
Journal of Solid State Chemistry 183 (2010) 437¨C443 ( abstract )
Erick A. Juarez-Arellano et al.,
Formation of scandium carbides and scandium oxycarbide from the elements at high-(P, T) conditions,
Journal of Solid State Chemistry 183 (2010) 975¨C983 ( abstract )
Wei-Long Zhang et al.,
Synthesis and characterizations of two anhydrous metal borophosphates: MIII2BP3O12 (M=Fe, In),
Journal of Solid State Chemistry 183 (2010) 1108¨C1113 ( abstract )
Z. H. Guo, X. H. Yan, Y. Xiao,
Dissociation of methane on the surface of charged defective carbon nanotubes,
Physics Letters A 374 (2010) 1534¨C1538 ( abstract )
Feng Gao, Jianmin Qu and Tadashi Takemoto,
Additive Occupancy in the Cu6Sn5-Based Intermetallic Compound Between Sn-3.5Ag Solder and Cu Studied Using a First-Principles Approach,
Journal of Electronic Materials 39 (2010) 426¨C432 ( abstract )
Jose A. Rodriguez et al.,
Desulfurization Reactions on Surfaces of Metal Carbides: Photoemission and DensityFunctional Studies,
Topics in Catalysis 53 (2010) 393¨C402 ( abstract )
Tetsuya Kako and Jinhua Ye,
Synergistic effect of different phase on the photocatalytic activity of visible light sensitive silver antimonates,
Journal of Molecular Catalysis A: Chemical 320 (2010) 79¨C84 ( abstract )
Seon-Hong Lee, Eiji Yamasue, Keiichi N. Ishihara, Hideyuki Okumura,
Photocatalysis and surface doping states of N-doped TiOx films prepared by reactive sputtering with dry air,
Applied Catalysis B 93 (2010) 217¨C226 ( abstract )
Jun Lv, Tetsuya Kako, Zhigang Zou, Jinhua Ye,
Enhanced N-doping efficiency and photocatalytic H2 evolution rate of InNbO4 by mechanochemical activation,
Journal of Materials Research 25 (2010) 159¨C166 ( abstract )
Naoki Kikugawa, Liqun Yang, Takehiko Matsumoto, Jinhua Ye,
Photoinduced degradation of organic dye over LiBiO3 under illumination of white fluorescent light,
Journal of Materials Research 25 (2010) 177¨C181 ( abstract )
Xinghong Zhang, Xiaoguang Luo, Jinping Li, Ping Hu and Jiecai Han,
The ideal strength of transition metal diborides TMB2 (TM = Ti, Zr, Hf): Plastic anisotropy and the role of prismatic slip,
Scripta Materialia 62 (2010) 625¨C628 ( abstract )
Junjie Wang et al.,
The rate-limiting step in the thermal oxidation of silicon carbide,
Scripta Materialia 62 (2010) 654¨C657 ( abstract )
Hiroyuki Nakamura et al.,
First-principles energy band calculation for CaBi2O4 with monoclinic structure,
Materials Chemistry and Physics 121 (2010) 385¨C389 ( abstract )
Keith Battle, E. Alan Salter, R. Wesley Edmunds and Andrzej Wierzbicki,
Potential of mean force calculation of the free energy of adsorption of Type I winter flounder antifreeze protein on ice,
Journal of Crystal Growth 312 (2010) 1257¨C1261 ( abstract )
Luis Leon L., Maren Pink, James A. Kaduk, Jose Miguel Delgado and Graciela Diaz de Delgado,
Thermal Analysis, Quantum Chemical Calculations, and Structural Characterization by Single Crystal Synchrotron Radiation of a Monoclinic Polymorph of Citraconic acid,
Journal of Chemical Crystallography 40 (2010) 104¨C109 ( abstract )
Hiromichi Godo et al.,
Temperature Dependence of Transistor Characteristics and Electronic Structure for Amorphous InGaZn-Oxide Thin Film Transistor,
Japanese Journal of Applied Physics 49 (2010) 03CB04 ( abstract )
Yusuke Tsuru, Megumi Shimazu, Mitsunobu Shiono, and Masahiko Morinaga,
Evaluation of Linear Thermal Expansion Coefficients of Perovskite Oxides Using Ab-initio Molecular Dynamics with Small Cell Sizes for Materials Design,
Japanese Journal of Applied Physics 49 (2010) 045701 ( abstract )
Tomaru Ogawa et al.,
A Theoretical Study on Initial Processes of Li-Ion Transport at the Electrolyte/Cathode Interface: A Quantum Chemical Molecular Dynamics Approach,
Japanese Journal of Applied Physics 49 (2010) 04DP11 ( abstract )
Yusuke Tsuru et al.,
Estimation of linear thermal expansion coefficient from cohesive energy obtained by ab-initio calculation of metals and ceramics,
Journal of the Ceramic Society of Japan 118 (2010) 241¨C245 ( abstract )
H. R. Chauke et al.,
Theoretical investigation of the Pt3Al ground state,
Intermetallics 18 (2010) 417¨C421 ( abstract )
Richard Andrew Davies et al.,
Geometric, electronic and elastic properties of dental silver amalgam ¦Ã-(Ag3Sn), ¦Ã1-(Ag2Hg3), ¦Ã2-(Sn8Hg) phases, comparison of experiment and theory,
Intermetallics 18 (2010) 756¨C760 ( abstract )
Hongzhi Fu et al.,
Ab initio calculations of elastic constants and thermodynamic properties of ¦ÃTiAl under high pressures,
Intermetallics 18 (2010) 761¨C766 ( abstract )
Wei Zhou, Lijuan Liu and Ping Wu,
Structural, electronic and thermo-elastic properties of Cu6Sn5 and Cu5Zn8 intermetallic compounds: First-principles investigation,
Intermetallics 18 (2010) 922¨C928 ( abstract )
Zi-Jiang Liu et al.,
Thermodynamic properties of MgSiO3 post-perovskite,
Modern Physics Letters B 24 (2010) 315¨C324 ( abstract )
Chubin Wan et al.,
Valence band of catalyst doped sodium alanate by X-ray photoelectron spectroscopy using synchrotron radiation,
International Journal of Hydrogen Energy 35 (2010) 1213¨C1218 ( abstract )
Xianghui Zhang, Yuanchang Du, Zhaohui Zhou, Liejin Guo,
A simplified method for synthesis of band-structure-controlled (CuIn)xZn2(1-x)S2 solid solution photocatalysts with high activity of photocatalytic H2 evolution under visible-light irradiation,
International Journal of Hydrogen Energy 35 (2010) 3313¨C3321 ( abstract )
Xiaochuan Chai et al.,
Synthesis, crystal, luminescent properties and electronic structures of two copper(I) halide polymers based on Cu4I4 cubane tetramers,
Inorganic Chemistry Communications 13 (2010) 240¨C243 ( abstract )
Jinghuai Zhang, Milin Zhang, Jian Meng, Ruizhi Wu, Dingxiang Tang,
Microstructures and mechanical properties of heat-resistant high-pressure die-cast Mg4AlxLa0.3Mn (x = 1, 2, 4, 6) alloys,
Materials Science and Engineering: A 527 (2010) 2527¨C2537 ( abstract )
L. Lin et al.,
Phase stability comparison by first principle calculation and experimental observation of microstructure evolution in a Mg6Gd2Zn(wt%) alloy,
Materials Science and Engineering: A 527 (2010) 2643¨C2648 ( abstract )
J. X. Guo et al.,
Calculations of hydrogen diffusion in the Ti(0001)(1x1) surface by first principles,
Surface Review and Letters 16 (2010) 905¨C908 ( abstract )
S. Bolokang, C. Banganayi and M. Phasha,
Effect of C and milling parameters on the synthesis of WC powders by mechanical alloying,
International Journal of Refractory Metals and Hard Materials 28 (2010) 211¨C216 ( abstract )
A. Bouhemadou,
First-principles study of structural, electronic and elastic properties of Nb4AlC3,
Brazilian Journal of Physics 40 (2010) 52¨C57 ( article )
Teng Chen, Kaiyu Xu, Dongli Shi, Mingjie Wang and Tingyu Liu,
Study on the doping mechanism and electronic structure for Nb5+ doping PbWO4 crystals,
Current Applied Physics 10 (2010) 351¨C354 ( abstract )
Jianyu Chen, Guangjun Zhao, Dunhua Cao and Shengming Zhou,
Color center of YAlO3 with cation vacancies,
Current Applied Physics 10 (2010) 468¨C470 ( abstract )
Shao Xi,
Indication of Low-Energy BC5 Structures,
Chinese Physics Letters 27 (2010) 016101 ( abstract )
Yun Jiang-Ni, Zhang Zhi-Yong, Yan Jun-Feng and Deng Zhou-Hu,
First-principles study of La and Sb-doping effects on electronic structure and optical properties of SrTiO3,
Chinese Physics B 19 (2010) 017101 ( abstract )
Tan Chang-Long, Cai Wei and Tian Xiao-Hua,
Combined experimental and theoretical study on the effect of Nb content on martensitic transformation of NbRu shape memory alloys,
Chinese Physics B 19 (2010) 037101 ( abstract )
Liu Hong-Xia, Zhang He-Ming, Song Jiu-Xu and Zhang Zhi-Yong,
Electronic transport properties of an (8, 0) carbon/boron nitride nanotube heterojunction,
Chinese Physics B 19 (2010) 037104 ( abstract )
Zuo Chun-Ying, Wen Jing and Bai Yue-Lei,
First-principles investigation of N-Ag co-doping effect on electronic properties in p-type ZnO,
Chinese Physics B 19 (2010) 047101 ( abstract )
Zhang Hui et al.,
A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH2 through adding Ti catalysts,
Chinese Physics B 19 (2010) 048601 ( abstract )
Ci Zhi-Peng, Wang Yu-Hua and Zhang Jia-Chi,
A novel yellow emitting phosphor Dy3+, Bi3+ co-doped YVO4 potentially for white light emitting diodes,
Chinese Physics B 19 (2010) 057803 ( abstract )
Zhao Feng-Qi, Shi Jun-Jie and Yang Mao,
First-Principles Study on Native Defect Complexes in InN,
Commun. Theor. Phys. 53 (2010) 145¨C148 ( abstract )
Tingyu Liu, Feinan Yan, Jun Chen, Liping Liang,
First-principles study on the optical properties for CsI crystal with a pair of V1-Cs-V1+I,
Chinese Optics Letters 8 (2010) 74¨C77 ( abstract )
Ying-chun Ding, An-ping Xiang, Xiu-jun He, Xing-hua Zhu and Xiao-fei Hu,
Effects of Single Vacancy on Electronic and Optical Properties for ¦Ã-Si3N4,
Chinese Journal of Chemical Physics 23 (2010) 201¨C206 ( abstract )
D. W. Zhou, J. S. Liu, J. Zhang, Z. G. Huang, P. Peng,
Electronic mechanism of dehydrogenation of the Mg-Ge mixture during milling under hydrogen,
Materials Science-Poland 28 (2010) 43¨C54 ( article )
S. Boucetta, T. Chihi, B. Ghebouli, M. Fatmi,
First principles study of the elastic and mechanical properties of Ni3Al under high pressure,
Materials Science-Poland 28 (2010) 347¨C355 ( article )
Songyou Wang and Gang Wang,
First-Principles Study on the Electronic Structures and Optical Properties of Hg1-xCdxTe,
Journal of Korean Physical Society 56 (2010) 1307¨C1310 ( abstract )
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