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 )
12. G. Otero et al.,
Ordered Vacancy Network Induced by the Growth of Epitaxial Graphene on
Pt(111),
Physical Review Letters 105 (2010) 216102 ( abstract )
13. D. Liu, S. Clark, and J. Robertson,
Oxygen vacancy levels and electron transport in Al2O3,
Applied Physics Letters 96 (2010) 032905 ( abstract )
14. 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 )
15. Haowei Zhang et al.,
Ionic doping effect in ZrO2 resistive switching memory,
Applied Physics Letters 96 (2010) 123502 ( abstract )
16. Fu-Yang Tian, Yuan-Xu Wang, V. C. Lo, and Jiang Sheng,
An ab initio investigation of boron nanotube in ringlike cluster form,
Applied Physics Letters 96 (2010) 131901 ( abstract )
17. X. Wu et al.,
Electrode material dependent breakdown and recovery in advanced high-k
stacks,
Applied Physics Letters 96 (2010) 202903 ( abstract )
18. C. Eames, M. I. J. Probert, and S. P. Tear,
The structure and growth direction of rare earth silicide nanowires on Si(100),
Applied Physics Letters 96 (2010) 241903 ( abstract )
19. Yi Sun et al.,
Evidence for surface states in a single 3 nm diameter Co3O4 nanowire,
Applied Physics Letters 96 (2010) 262106 ( abstract )
20. Jiangang He, Kechen Wu, Rongjian Sa, Qiaohong Li, and Yongqin Wei,
Modulating the electronic structures and optical absorption spectra of BeO
nanotubes by uniaxial strain,
Applied Physics Letters 97 (2010) 051901 ( abstract )
21. Qi-Jun Liu et al.,
Density functional theory study of 3R- and 2H-CuAlO2 under pressure,
Applied Physics Letters 97 (2010) 141917 ( abstract )
22. R. E. Simpson et al.,
Non-melting super-resolution near-field apertures in Sb-Te alloys,
Applied Physics Letters 97 (2010) 161906 ( abstract )
23. Manny Gonzales, Jack Chessa, and C. V. Ramana,
An ab initio study of the elastic behavior of single crystal group (IV) diborides
at elevated temperatures,
Applied Physics Letters 97 (2010) 211908 ( abstract )
24. Z. T. Chen, L. Wang, X. L. Yang, C. D. Wang, and G. Y. Zhang,
Mechanism of ultrahigh Mn concentration in epitaxially grown wurtzite
Ga1-xMnxN,
Applied Physics Letters 97 (2010) 222108 ( abstract )
25. Minoru Osada et al.,
Robust High-k Response in Molecularly Thin Perovskite Nanosheets,
ACS Nano 4 (2010) 5225–5232 ( abstract )
26. C. Rohr et al.,
Molecular Jigsaw: Pattern Diversity Encoded by Elementary Geometrical
Features,
Nano Letters 10 (2010) 833–837 ( abstract )
27. 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) 1466–1471 ( abstract )
28. Jaeil Bai, Hideki Tanaka and Xiao Cheng Zeng,
Graphene-like bilayer hexagonal silicon polymorph,
Nano Research 3 (2010) 694–700 ( abstract )
29. Guoliang Chai, Chensheng Lin, Minyi Zhang, Jinyun Wang and Wendan
Cheng,
First-principles study of CN carbon nitride nanotubes,
Nanotechnology 21 (2010) 195702 ( abstract )
30. Zenan Qi,
A molecular simulation analysis of producing monatomic carbon chains by
stretching ultranarrow graphene nanoribbons,
Nanotechnology 21 (2010) 265702 ( abstract )
31. Faxian Xiu et al.,
Voltage-controlled ferromagnetic order in MnGe quantum dots,
Nanotechnology 21 (2010) 375606 ( abstract )
32. Xi Zhang, Jer-lai Kuo, Mingxia Gu, Ping Bai and Chang Q. Sun,
Graphene nanoribbon band-gap expansion: Broken-bond-induced edge strain
and quantum entrapment,
Nanoscale 2 (2010) 2160–2163 ( abstract )
33. 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) 4234–4239 ( abstract )
34. Fang-Ying Zhang, Z. Zeng, J. Q. You,,
The Electronic and Optical Properties of Al2O3, MO, and MAl2O4 (M = Zn,
Mg),
Journal of Nanoscience and Nanotechnology 10 (2010) 5475–5478 ( abstract )
35. Guosheng Shao et al.,
Molecular Design of TiO2 for Gigantic Red Shift via Sublattice Substitution,
Journal of Nanoscience and Nanotechnology 10 (2010) 7092–7096 ( abstract )
36. Yong-Hui Zhang et al.,
Effects of Stone-Wales Defect on the Interactions Between NH3, NO2 and
Graphene,
Journal of Nanoscience and Nanotechnology 10 (2010) 7347–7350 ( abstract )
37. Hongzhi Luo et al.,
The structural and magnetic properties of Mn2-xFexNiGa Heusler alloys,
Journal of Applied Physics 107 (2010) 013905 ( abstract )
38. De-ming Chen et al.,
W-doped anatase TiO2 transparent conductive oxide films: Theory and
experiment,
Journal of Applied Physics 107 (2010) 063707 ( abstract )
39. A. Chroneos,
Dopant-vacancy cluster formation in germanium,
Journal of Applied Physics 107 (2010) 076101 ( abstract )
40. Yanlu Li et al.,
Structural, electronic, and optical properties of α, β, and γ-TeO2,
Journal of Applied Physics 107 (2010) 093506 ( abstract )
41. A. Chroneos and C. A. Londos,
Interaction of A-centers with isovalent impurities in silicon,
Journal of Applied Physics 107 (2010) 093518 ( abstract )
42. Shao-Feng Ding et al.,
Cu adhesion on tantalum and ruthenium surface: Density functional theory
study,
Journal of Applied Physics 107 (2010) 103534 ( abstract )
43. J. N. Yun, Z. Y. Zhang, J. F. Yan, and W. Zhao,
First-principles study of structural stability and electronic structure of
La-doped Sr1.9375La0.0625TiO3.968 75,
Journal of Applied Physics 107 (2010) 103711 ( abstract )
44. N. Li, K. L. Yao, G. Y. Gao, L. Zhu, and Y. Y. Wu,
Surface properties of the (001) surface of cubic BaMnO3: A density functional
theory study,
Journal of Applied Physics 107 (2010) 123704 ( abstract )
45. Honglei Wu, Ruisheng Zheng, Wen Liu, Shu Meng, and Junyi Huang,
C and Si codoping method for p-type AlN,
Journal of Applied Physics 108 (2010) 053715 ( abstract )
46. Aimin Hao et al.,
First-principles investigations on electronic, elastic and optical properties of
XC (X = Si, Ge, and Sn) under high pressure,
Journal of Applied Physics 108 (2010) 063531 ( abstract )
47. J. C. Li et al.,
Vibrational and thermal properties of small diameter silicon nanowires,
Journal of Applied Physics 108 (2010) 063702 ( abstract )
48. Yuan Zhao, Theresa E. Feltes, John R. Regalbuto, Randall J. Meyer, and
Robert F. Klie,
In situ electron energy loss spectroscopy study of metallic Co and Co oxides,
Journal of Applied Physics 108 (2010) 063704 ( abstract )
49. Yoshiki Iwazaki, Toshimasa Suzuki, and Shinji Tsuneyuki,
Negatively charged hydrogen at oxygen-vacancy sites in BaTiO3:
Density-functional calculation,
Journal of Applied Physics 108 (2010) 083705 ( abstract )
50. Jihua Zhang et al.,
Can we enhance two-dimensional electron gas from ferroelectric/GaN
heterostructures?
Journal of Applied Physics 108 (2010) 084501 ( abstract )
51. Liming Sun et al.,
First-principles studies of electronic, optical, and vibrational properties of
LaVO4 polymorph,
Journal of Applied Physics 108 (2010) 093519 ( abstract )
52. M. G. Brik, A. Kaminska, and A. Suchocki,
Ab initio calculations of structural, electronic, optical, and elastic properties of
pure and Yb-doped InP at varying pressure,
Journal of Applied Physics 108 (2010) 103520 ( abstract )
53. Chris J. Pickard, R. J. Needs,
Hypothetical low-energy chiral framework structure of group 14 elements,
Physical Review B 81 (2010) 014106 ( abstract )
54. K. Y. Tse, D. Liu, and J. Robertson,
Electronic and atomic structure of metal-HfO2 interfaces,
Physical Review B 81 (2010) 035325 ( abstract )
55. 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 )
56. J. A. Verges and P. L. de Andres,
Trapping of electrons near chemisorbed hydrogen on graphene,
Physical Review B 81 (2010) 075423 ( abstract )
57. 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 )
58. Payam Kaghazchi and Timo Jacob,
Oxygen-induced reconstruction of Re(101-10) studied by density functional
theory,
Physical Review B 81 (2010) 075431 ( abstract )
59. 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 )
60. 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 )
61. 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 )
62. J. Sanchez, J. Fullea, M. C. Andrade, and P. L. de Andres,
Ab initio molecular dynamics simulation of hydrogen diffusion in α-iron,
Physical Review B 81 (2010) 132102 ( abstract )
63. 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 )
64. Yuki Nakamoto et al.,
Ca-VI: A high-pressure phase of calcium above 158 GPa,
Physical Review B 81 (2010) 140106 ( abstract )
65. 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 )
66. 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 )
67. M. Blanco-Rey and G. Jones,
Asymmetric relief of surface stress induced by a chiral adsorbate: Alaninate
adsorption on Cu(110),
Physical Review B 81 (2010) 205428 ( abstract )
68. Xiao-Lin Wang et al.,
Enhancement of the in-field Jc of MgB2 via SiCl4 doping,
Physical Review B 81 (2010) 224514 ( abstract )
69. Nergiz Ozcan, Tommi Kortelainen, Vyacheslav Golovanov, Tapio T. Rantala,
and Juha Vaara,
Electron spin resonance parameters of bulk oxygen vacancy in
semiconducting tin dioxide,
Physical Review B 81 (2010) 235202 ( abstract )
70. M. Barbagallo et al.,
Experimental and theoretical analysis of magnetic moment enhancement in
oxygen-deficient EuO,
Physical Review B 81 (2010) 235216 ( abstract )
71. Mikhail Kibalchenko, Jonathan R. Yates, Carlo Massobrio, and Alfredo
Pasquarello,
Structural assignments of NMR chemical shifts in GexSe1-x glasses via
first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals,
Physical Review B 82 (2010) 020202 ( abstract )
72. Z. S. Lin et al.,
Eliminating ultraviolet optical absorption through Fe-impurity engineering:
Ab initio study of the nonlinear optical crystal K2Al2B2O7,
Physical Review B 82 (2010) 035124 ( abstract )
73. S. T. Murphy, A. Chroneos, C. Jiang, U. Schwingenschlogl, R. W. Grimes,
Deviations from Vegard's law in ternary III-V alloys,
Physical Review B 82 (2010) 073201 ( abstract )
74. Stewart J. Clark and John Robertson,
Screened exchange density functional applied to solids,
Physical Review B 82 (2010) 085208 ( abstract )
75. Henrik Gronbeck and Michael Odelius,
Photoemission core-level shifts reveal the thiolate-Au(111) interface,
Physical Review B 82 (2010) 085416 ( abstract )
76. Frederik Claeyssens, Neil L. Allan, Nicholas C. Norman, and Christopher A.
Russell,
Design of three-dimensional solid-state boron oxide networks: Ab initio
calculations using density functional theory,
Physical Review B 82 (2010) 094119 ( abstract )
77. K. M. O.Donnell, T. L. Martin, N. A. Fox, and D. Cherns,
Ab initio investigation of lithium on the diamond C(100) surface,
Physical Review B 82 (2010) 115303 ( abstract )
78. Roland Gillen and John Robertson,
Density functional theory screened-exchange approach for investigating
electronical properties of graphene-related materials,
Physical Review B 82 (2010) 125406 ( abstract )
79. H. L. Zhang et al.,
Static equation of state of bcc iron,
Physical Review B 82 (2010) 132409 ( abstract )
80. Jedo Kim and Massoud Kaviany,
Phonon-coupling enhanced absorption of alloyed amorphous silicon for solar
photovoltaics,
Physical Review B 82 (2010) 134205 ( abstract )
81. Anthony E. Phillips, Jacqueline M. Cole, Thierry d'Almeida, and Kian Sing
Low,
Effects of the reaction cavity on metastable optical excitation in
ruthenium-sulfur dioxide complexes,
Physical Review B 82 (2010) 155118 ( abstract )
82. A. V. Gavrilenko, C. S. McKinney, and V. I. Gavrilenko,
Effects of molecular adsorption on optical losses of the Ag (111) surface,
Physical Review B 82 (2010) 155426 ( abstract )
83. J. Abad, C. Gonzalez, P. L. de Andres, and E. Roman,
Characterization of thin silicon overlayers on rutile TiO2(110)-(1x1),
Physical Review B 82 (2010) 165420 ( abstract )
84. Payam Kaghazchi and Timo Jacob,
Nitrogen-induced roughening of Re surfaces on the atomic scale,
Physical Review B 82 (2010) 165448 ( abstract )
85. B. A. Hermann et al.,
Molecular self-organization: Predicting the pattern diversity and lowest energy
state of competing ordering motifs,
Physical Review B 82 (2010) 165451 ( abstract )
86. V. Badaut, P. Zeller, B. Dorado, and M. L. Schlegel,
Influence of exchange correlation on the symmetry and properties of siderite
according to density-functional theory,
Physical Review B 82 (2010) 205121 ( abstract )
87. Alexandra Friedrich, Bjoern Winkler, Keith Refson, Victor Milman,
Vibrational properties of Re3N from experiment and theory,
Physical Review B 82 (2010) 224106 ( abstract )
88. Jihua Zhang et al.,
Probe pressure dependence of nanoscale capacitance-voltage characteristic for
AlGaN/GaN heterostructures,
Review of Scientific Instruments 81 (2010) 103704 ( abstract )
89. 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) 2564–2566 ( abstract )
90. 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) 4653–4668 ( abstract )
91. 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) 5993–6000 ( abstract )
92. Kirstin Brezesinski et al.,
Pseudocapacitive Contributions to Charge Storage in Highly Ordered
Mesoporous Group V Transition Metal Oxides with Iso-Oriented Layered
Nanocrystalline Domains,
J. Am. Chem. Soc. 132 (2010) 6982–6990 ( abstract )
93. Karen E. Johnston et al.,
The Polar Phase of NaNbO3: A Combined Study by Powder Diffraction,
Solid-State NMR, and First-Principles Calculations,
J. Am. Chem. Soc. 132 (2010) 8732–8746 ( abstract )
94. Zhiyong Wang et al.,
Mixed Low-Dimensional Nanomaterial: 2D Ultranarrow MoS2 Inorganic
Nanoribbons Encapsulated in Quasi-1D Carbon Nanotubes,
J. Am. Chem. Soc. 132 (2010) 13840–13847 ( abstract )
95. John M. Griffin, Jonathan R. Yates, Andrew J. Berry, Stephen Wimperis, and
Sharon E. Ashbrook,
High-Resolution 19F MAS NMR Spectroscopy: Structural Disorder and
Unusual J Couplings in a Fluorinated Hydroxy-Silicate,
J. Am. Chem. Soc. 132 (2010) 15651–15660 ( abstract )
96. A. Bouhemadou,
Structural, elastic, electronic and thermal properties of M2SbP (M = Ti, Zr and
Hf),
Philosophical Magazine 90 (2010) 1623–1638 ( abstract )
97. Guangming Cheng, Haiyan Qian, Lianlong He, Hengqiang Ye,
Characterization of a new Nb-silicide (δ-Nb11Si4) in Nb-Si binary systems,
Philosophical Magazine 90 (2010) 2557–2568 ( abstract )
98. M. G. Brik, A. Majchrowski, L. Jaroszewicz, A. Wojciechowski, I. V. Kityk,
Spectroscopy of YAl3(BO3)4:Cr3+ crystals following first principles and crystal
field calculations,
Philosophical Magazine 90 (2010) 4569–4578 ( abstract )
99. 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) 338–346 ( abstract )
100. Bing-Ping Yang et al.,
NaVO2(IO3)2(H2O): A Unique Layered Material Produces A Very Strong
SHG Response,
Chemistry of Materials 22 (2010) 1545–1550 ( abstract )
101. Dennis P. Butcher, Jr. and Andrew A. Gewirth,
Photoelectrochemical Response of TlVO4 and InVO4:TlVO4 Composite,
Chemistry of Materials 22 (2010) 2555–2562 ( abstract )
102. Jerome Deschamps et al.,
Tuning Topochemical Polymerization of Diacetylenes: A Joint Synthetic,
Structural, Photophysical, and Theoretical Study of a Series of Analogues of a
Known Reactive Monomer, 1,6-Bis(diphenylamino)-2,4-hexadiyne (THD),
Chemistry of Materials 22 (2010) 3961–3982 ( abstract )
103. Alfonso Pedone,Thibault Charpentier, Gianluca Malavasi, and Maria Cristina
Menziani,
New Insights into the Atomic Structure of 45S5 Bioglass by Means of
Solid-State NMR Spectroscopy and Accurate First-Principles Simulations,
Chemistry of Materials 22 (2010) 5644–5652 ( abstract )
104. 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) 309–316 ( abstract )
105. Hong-Ling Cui et al.,
First-Principles Study of High-Pressure Behavior of Solid β-HMX,
J. Phys. Chem. A 114 (2010) 1082–1092 ( abstract )
106. 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) 2102–2116 ( abstract )
107. B. J. Nagare, Sajeev Chacko, D. G. Kanhere,
Ferromagnetism in Carbon-Doped Zinc Oxide Systems,
J. Phys. Chem. A 114 (2010) 2689–2696 ( abstract )
108. Dawn L. Geatches, Stewart J. Clark, and Hugh C. Greenwell,
Role of Clay Minerals in Oil-Forming Reactions,
J. Phys. Chem. A 114 (2010) 3569–3575 ( abstract )
109. Hong Yan, Min Wei, Jing Ma, David G. Evans, and Xue Duan,
Plane-Wave Density Functional Theory Study on the Structural and Energetic
Properties of Cation-Disordered Mg-Al Layered Double Hydroxides,
J. Phys. Chem. A 114 (2010) 7369–7376 ( abstract )
110. Francesca Bleken et al.,
Thermochemistry of Organic Reactions in Microporous Oxides by Atomistic
Simulations: Benchmarking against Periodic B3LYP,
J. Phys. Chem. A 114 (2010) 7391–7397 ( abstract )
111. Amy L. Webber, Lyndon Emsley, Rosa M. Claramunt, and Steven P. Brown,
NMR Crystallography of Campho[2,3-c]pyrazole (Z' = 6): Combining
High-Resolution 1H-13C Solid-State MAS NMR Spectroscopy and GIPAW
Chemical-Shift Calculations,
J. Phys. Chem. A 114 (2010) 10435–10442 ( abstract )
112. Cory M. Widdifield and David L. Bryce,
Solid-State 127I NMR and GIPAW DFT Study of Metal Iodides and Their
Hydrates: Structure, Symmetry, and Higher-Order Quadrupole-Induced
Effects,
J. Phys. Chem. A 114 (2010) 10810–10823 ( abstract )
113. Tingting Lin, Xiang-Yang Liu and Chaobin He,
Ab Initio Elasticity of Poly(lactic acid) Crystals,
J. Phys. Chem. B 114 (2010) 3133–3139 ( abstract )
114. 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) 6014–6022 ( abstract )
115. Jianfeng Zhu, Justin Y. C. Lau and Gang Wu,
A Solid-State 17O NMR Study of L-Tyrosine in Different Ionization States:
Implications for Probing Tyrosine Side Chains in Proteins,
J. Phys. Chem. B 114 (2010) 11681–11688 ( abstract )
116. Shigeaki Obata, Satoshi Takeya, Hiroshi Fujihisa, Kazumasa Honda, Yoshito
Gotoh,
Phase Transition Analysis of 5-Aminotetrazole from Room Temperature to the
Melting Point,
J. Phys. Chem. B 114 (2010) 12572–12576 ( abstract )
117. Gang Bao et al.,
A New High-Pressure Polar Phase of Crystalline Bromoform: A
First-Principles Study,
J. Phys. Chem. B 114 (2010) 13933–13939 ( abstract )
118. Joanna S. Stevens, Stephen J. Byard, Christopher A. Muryn, and Sven L. M.
Schroeder,
Identification of Protonation State by XPS, Solid-State NMR, and DFT:
Characterization of the Nature of a New Theophylline Complex by
Experimental and Computational Methods,
J. Phys. Chem. B 114 (2010) 13961–13969 ( abstract )
119. Menghao Wu, Xiaojun Wu, Yi Gao, and Xiao Cheng Zeng,
Patterned Hydrogenation of Graphene: Magnetic Quantum Dot Array,
J. Phys. Chem. C 114 (2010) 139–142 ( abstract )
120. Yanlu Li et al.,
First-Principles Study of the Electronic Structure, Optical Properties, and
Lattice Dynamics of BC2N,
J. Phys. Chem. C 114 (2010) 2783–2791 ( abstract )
121. Claudio Melis, Alessandro Mattoni and Luciano Colombo,
Atomistic Investigation of Poly(3-hexylthiophene) Adhesion on
Nanostructured Titania,
J. Phys. Chem. C 114 (2010) 3401–3406 ( abstract )
122. 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) 5932–5940 ( abstract )
123. 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) 6472–6477 ( abstract )
124. Pascal Martelli et al.,
Stability and Decomposition of NaBH4,
J. Phys. Chem. C 114 (2010) 7173–7177 ( abstract )
125. Shaohua Chen et al.,
Experimental and Theoretical Studies on the Enhanced Photocatalytic Activity
of ZnWO4 Nanorods by Fluorine Doping,
J. Phys. Chem. C 114 (2010) 7680–7688 ( abstract )
126. Gopi Krishna Phani Dathar and Daniela Silvia Mainardi,
Kinetics of Hydrogen Desorption in NaAlH4 and Ti-Containing NaAlH4,
J. Phys. Chem. C 114 (2010) 8026–8031 ( abstract )
127. Hongbo Wang et al.,
Design of Superhard Ternary Compounds under High Pressure: SiC2N4 and
Si2CN4,
J. Phys. Chem. C 114 (2010) 8609–8613 ( abstract )
128. 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) 8905–8916 ( abstract )
129. 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) 9390–9397 ( abstract )
130. Yihan Zhu et al.,
Chemistry-Controlled Structural Relaxation and Enhanced Redox Abilities in
Vanadium-Doped Two-Dimensional Semiconductive TeMo5O16 Catalyst,
J. Phys. Chem. C 114 (2010) 13277–13286 ( abstract )
131. Stewart F. Parker et al.,
Characterization of Hydrous Palladium Oxide: Implications for
Low-Temperature Carbon Monoxide Oxidation,
J. Phys. Chem. C 114 (2010) 14164–14172 ( abstract )
132. Bao Liu et al.,
Pressure Induced Semiconductor-Semimetal Transition in WSe2,
J. Phys. Chem. C 114 (2010) 14251–14254 ( abstract )
133. Jing Zhou et al.,
Structural, Electronic, and Transport Properties of Gd/Eu Atomic Chains
Encapsulated in Single-Walled Carbon Nanotubes,
J. Phys. Chem. C 114 (2010) 15347–15353 ( abstract )
134. D. C. Jackson et al.,
Structure of Cytosine on Cu(110): a Scanned-Energy Mode Photoelectron
Diffraction Studys,
J. Phys. Chem. C 114 (2010) 15454–14563 ( abstract )
135. Masaaki Yoshida et al.,
Photoluminescence Spectroscopic and Computational Investigation of the
Origin of the Visible Light Response of (Ga1-xZnx)(N1-xOx) Photocatalyst for
Overall Water Splitting,
J. Phys. Chem. C 114 (2010) 15510–15515 ( abstract )
136. Shuhui Lv et al.,
A New Half-Metallic Ferromagnet La2NiFeO6: Predicted from First-Principles
Calculations,
J. Phys. Chem. C 114 (2010) 16710–16715 ( abstract )
137. Xiaoguang Luo et al.,
Compressive Strength of Diamond from First-Principles Calculation,
J. Phys. Chem. C 114 (2010) 17851–17853 ( abstract )
138. Hailei Zhao et al.,
Investigation of Mixed Conductor BaCo0.7Fe0.3-xYxO3-δ with High Oxygen
Permeability,
J. Phys. Chem. C 114 (2010) 17975–17981 ( abstract )
139. Xi Zhang and Lizhi Zhang,
Electronic and Band Structure Tuning of Ternary Semiconductor
Photocatalysts by Self Doping: The Case of BiOI,
J. Phys. Chem. C 114 (2010) 18198–18206 ( abstract )
140. Marco Delgado et al.,
Alumina as a Simultaneous Support and Co Catalyst: Cationic Hafnium
Complex Evidenced by Experimental and DFT Analyses,
J. Phys. Chem. C 114 (2010) 18516–18528 ( abstract )
141. Hideo Orita, Toshitaka Kubo, Tatsuo Matsushima, and Anton Kokalj,
DFT Calculations of Adsorption and Decomposition of N2O on Rh(100),
J. Phys. Chem. C 114 (2010) 21444–21449 ( abstract )
142. Vladimir K. Michaelis and Scott Kroeker,
73
Ge Solid-State NMR of Germanium Oxide Materials: Experimental and
Theoretical Studies,
J. Phys. Chem. C 114 (2010) 21736–21744 ( abstract )
143. Xiaoli Wang et al.,
Structural stability of polymeric nitrogen: A first-principles investigation,
The Journal of Chemical Physics 132 (2010) 024502 ( abstract )
144. P. Vajeeston, P. Ravindran, and H. Fjellvag,
Structural investigation and thermodynamical properties of alkali calcium
trihydrides,
The Journal of Chemical Physics 132 (2010) 114504 ( abstract )
145. 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 )
146. 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 )
147. Pavlin D. Mitev, Kersti Hermansson, and Wim J. Briels,
Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)2
crystal,
The Journal of Chemical Physics 133 (2010) 034120 ( abstract )
148. Ning Lu, Ying Huang, Hai-bei Li, Zhenyu Li and Jinlong Yang,
First principles nuclear magnetic resonance signatures of graphene oxide,
The Journal of Chemical Physics 133 (2010) 034502 ( abstract )
149. Tomasz Panczyk, Vittorio Fiorin, and Tomasz P. Warzocha,
Influence of the rotational degrees of freedom on the initial sticking
probability of water on Pt{110}-(1x2): A molecular dynamics study,
The Journal of Chemical Physics 133 (2010) 034708 ( abstract )
150. Xiaoli Wang et al.,
Cubic gauche-CN: A superhard metallic compound predicted via
first-principles calculations,
The Journal of Chemical Physics 133 (2010) 044512 ( abstract )
151. Defang Duan et al.,
Hydrogen bond symmetrization and superconducting phase of HBr and HCl
under high pressure: An ab initio study,
The Journal of Chemical Physics 133 (2010) 074509 ( abstract )
152. Mark Robinson and Peter D. Haynes,
Dynamical effects in ab initio NMR calculations: Classical force fields fitted
to quantum forces,
The Journal of Chemical Physics 133 (2010) 084109 ( abstract )
153. J. R. Kermode, S. Cereda, P. Tangney, and A. De Vita,
A first principles based polarizable O(N) interatomic force field for bulk silica,
The Journal of Chemical Physics 133 (2010) 094102 ( abstract )
154. M. Krzystyniak,
Nuclear momentum distribution in solid and liquid HF from ab initio
calculation,
The Journal of Chemical Physics 133 (2010) 144505 ( abstract )
155. N. D. M. Hine, P. D. Haynes, A. A. Mostofi, and M. C. Payne,
Linear-scaling density-functional simulations of charged point defects in
Al2O3 using hierarchical sparse matrix algebra,
The Journal of Chemical Physics 133 (2010) 114111 ( abstract )
156. Brent Walker and Angelos Michaelides,
Direct assessment of quantum nuclear effects on hydrogen bond strength by
constrained-centroid ab initio path integral molecular dynamics,
The Journal of Chemical Physics 133 (2010) 174306 ( abstract )
157. W Chen, J S Tse and J Z Jiang,
Stability, elastic and electronic properties of palladium nitride,
J. Phys.: Condens. Matter 22 (2010) 015404 ( abstract )
158. 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 )
159. M I J Probert,
An ab initio study of xenon retention in α-quartz,
J. Phys.: Condens. Matter 22 (2010) 025501 ( abstract )
160. 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 )
161. Jia-Xiang Shang, Kun Guan and Fu-He Wang,
Atomic structure and adhesion of the Nb(001)/α-Nb5Si3(001) interface: a
first-principles study,
J. Phys.: Condens. Matter 22 (2010) 085004 ( abstract )
162. M Blanco-Rey and S J Jenkins,
Surface stress in d-band metal surfaces,
J. Phys.: Condens. Matter 22 (2010) 135007 ( abstract )
163. Yudong Wang and Nanxian Chen,
Atomistic study of misfit dislocation in metal/SiC(111) interfaces,
J. Phys.: Condens. Matter 22 (2010) 135009 ( abstract )
164. 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 )
165. 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 )
166. 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 )
167. 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 )
168. 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 )
169. 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 )
170. Changbo Chen et al.,
New high-pressure phase of BaH2 predicted by ab initio studies,
J. Phys.: Condens. Matter 22 (2010) 225401 ( abstract )
171. M H N Assadi, Y B Zhang and S Li,
Predominant role of defects in magnetic interactions in codoped ZnO:Co,
J. Phys.: Condens. Matter 22 (2010) 296004 ( abstract )
172. Cameron Bjelkevig et al.,
Electronic structure of a graphene/hexagonal-BN heterostructure grown on
Ru(0001) by chemical vapor deposition and atomic layer deposition:
extrinsically doped graphene,
J. Phys.: Condens. Matter 22 (2010) 302002 ( abstract )
173. Xue Jiang, Jijun Zhao, Aimin Wu, Yizhen Bai and Xin Jiang,
Mechanical and electronic properties of B12-based ternary crystals of
orthorhombic phase,
J. Phys.: Condens. Matter 22 (2010) 315503 ( abstract )
174. Xiao-Jian Yuan, Nan-Xian Chen, Jiang Shen and Wangyu Hu,
Embedded-atom-method interatomic potentials from lattice inversion,
J. Phys.: Condens. Matter 22 (2010) 375503 ( abstract )
175. S H Shah and P D Bristowe,
First-principles density functional study of polarizationstrain coupling in
bismuth titanate,
J. Phys.: Condens. Matter 22 (2010) 385902 ( abstract )
176. P D Sesion Jr et al.,
Structural, electronic and optical properties of ilmenite and perovskite CdSnO3
from DFT calculations,
J. Phys.: Condens. Matter 22 (2010) 435801 ( abstract )
177. M H N Assadi, Y B Zhang and S Li,
The feeble role of oxygen vacancies in magnetic coupling in ZnO based dilute
magnetic semiconductors,
J. Phys.: Condens. Matter 22 (2010) 486003 ( abstract )
178. Leonore Wiehl et al.,
Structural compression and vibrational properties of Bi12SiO20 sillenite from
experiment and theory,
J. Phys.: Condens. Matter 22 (2010) 505401 ( abstract )
179. Motohiro Yuasa and Mamoru Mabuchi,
Effects of segregated Cu on an Fe grain boundary by first-principles tensile
tests,
J. Phys.: Condens. Matter 22 (2010) 505705 ( abstract )
180. J A Aguiar et al.,
Electronic structure of oxide fuels from experiment and first principles
calculations,
Journal of Physics: Conference Series 241 (2010) 012062 ( abstract )
181. C R Seabourne et al.,
Computational EELS modelling of magnesium oxide systems,
Journal of Physics: Conference Series 241 (2010) 012063 ( abstract )
182. Hannes Guhl, Wolfram Miller and Karsten Reuter,
Oxygen adatoms at SrTiO3(0 0 1): A density-functional theory study,
Surface Science 604 (2010) 327–376 ( abstract )
183. Christopher Eames, Charles Woffinden, Matthew I.J. Probert, Steve P. Tear,
Andrew Pratt,
Hydrogen sorption sites in holmium silicide on silicon(1 1 1),
Surface Science 604 (2010) 686–691 ( abstract )
184. M. K. Bradley, J. Robinson, D. P. Woodruff,
The structure and bonding of furan on Pd(111),
Surface Science 604 (2010) 920–925 ( abstract )
185. Wu-Jun Shi and Shi-Jie Xiong,
Ab initio study of water adsorption on TiO2-terminated (100) surface of
SrTiO3 with and without Cr doping,
Surface Science 604 (2010) 1987–1995 ( abstract )
186. Ting Ting Lin, Xiang Yang Liub and Chaobin He,
A DFT study on poly(lactic acid) polymorphs,
Polymer 51 (2010) 2779–2785 ( abstract )
187. 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) 226–235 ( abstract )
188. 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) 1–10 ( abstract )
189. Luke A. O'Dell and Igor L. Moudrakovski,
Testing the sensitivity limits of 33S NMR: An ultra-wideline study of
elemental sulfur,
Journal of Magnetic Resonance 207 (2010) 345–347 ( abstract )
190. Anastasia Vyalikh, Konrad Zesewitz, Ulrich Scheler,
Hydrogen bonds and local symmetry in the crystal structure of gibbsite,
Magnetic Resonance in Chemistry 48 (2010) 877–881 ( abstract )
191. Erjun Zhao, Jinping Wang, Zhijian Wu,
Structural stability and phase transition in OsC and RuC,
Journal of Computational Chemistry 31 (2010) 2883–2888 ( abstract )
192. 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 )
193. W B Mi, T Y Ye, X C Wang, H Tan and H L Bai,
Electrical transport and magnetic properties of reactive sputtered
polycrystalline Ti1-xCrxN films,
J. Phys. D: Appl. Phys. 43 (2010) 415003 ( abstract )
194. 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) 2668–26671 ( abstract )
195. Zhijun Zuo, Wei Huang, Peide Han, Zhihong Li,
A density functional theory study of CH4 dehydrogenation on Co(111),
Applied Surface Science 256 (2010) 5929–5934 ( abstract )
196. Xinming Zhang et al.,
Element segregation on the surfaces of pure aluminum foils,
Applied Surface Science 256 (2010) 7300–7304 ( abstract )
197. Chun'an Ma, Ting Liu, Litao Chen,
A computational study of H2 dissociation and CO adsorption on the
PtML/WC(0 0 0 1) surface,
Applied Surface Science 256 (2010) 7400–7405 ( abstract )
198. 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) 3222–3239 ( abstract )
199. 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) 4793–4802 ( abstract )
200. Shujing Guo et al.,
Probing the Electronic Effect of Carbon Nanotubes in Catalysis: NH3
Synthesis with Ru Nanoparticles,
Chemistry - A European Journal 16 (2010) 5379–5384 ( abstract )
201. Shifeng Jin et al.,
Stable Oxoborate with Edge-Sharing BO4 Tetrahedra Synthesized under
Ambient Pressure,
Angewandte Chemie International Edition 49 (2010) 4967–4970 ( abstract )
202. Celine Chizallet and Pascal Raybaud,
Acidity of Amorphous Silica-Alumina: From Coordination Promotion of
Lewis Sites to Proton Transfer,
ChemPhysChem 11 (2010) 105–108 ( abstract )
203. Andrew D. Burnett et al.,
Calculation and Measurement of Terahertz Active Normal Modes in
Crystalline PETN,
ChemPhysChem 11 (2010) 368–378 ( abstract )
204. Wenhua Chen, Quantong Shen, Robert A. Bartynski, Payam Kaghazchi,
Timo Jacob,
Reduction of NO by CO on Unsupported Ir: Bridging the Materials Gap,
ChemPhysChem 11 (2010) 2515–2520 ( abstract )
205. FengHui Tian et al.,
On the Origin of the Visible-Light Activity of Titanium Dioxide Doped with
Carbonate Species,
ChemPhysChem 11 (2010) 3269–3272 ( abstract )
206. Choongkeun Lee and Karl Sohlberg,
The effect of substitution on reorganization energy and charge mobility in
metal free phthalocyanine,
Chemical Physics 367 (2010) 7–19 ( abstract )
207. 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) 160–166 ( abstract )
208. John P. Ryall, Trevor J. Dines, Babur Z. Chowdhry, Stephen A. Leharne,
Robert Withnall,
Vibrational spectra and structures of urazole and 4-methylurazole: DFT
calculations of the normal modes in aqueous solution and in the solid state,
and the influence of hydrogen bonding,
Chemical Physics 373 (2010) 219–227 ( abstract )
209. 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) 52–61 ( abstract )
210. 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 )
211. Martin S. Adam et al.,
Stability and cooperativity of hydrogen bonds in dihydroxybenzoic acids,
New Journal of Chemistry 34 (2010) 85–91 ( abstract )
212. 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) 1473–1479 ( abstract )
213. 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),
Dalton Transactions 39 (2010) 1546–1551 ( abstract )
214. Deena R. Modeshia, Richard I. Walton, Martin R. Mitchell and Sharon E.
Ashbrook,
Disordered lithium niobate rock-salt materials prepared by hydrothermal
synthesis,
Dalton Transactions 39 (2010) 6031–6036 ( abstract )
215. Chuan-Fu Sun, Ting Hu, Xiang Xu and Jiang-Gao Mao,
Syntheses, crystal structures, and properties of three new lanthanum(III)
vanadium iodates,
Dalton Transactions 39 (2010) 7960–7967 ( abstract )
216. Wang Gao, John A. Keith, Josef Anton and Timo Jacob,
Oxidation of formic acid on the Pt(111) surface in the gas phase,
Dalton Transactions 39 (2010) 8450–8456 ( abstract )
217. Gao-Juan Cao et al.,
Two additive-induced isomeric aluminoborates templated by methylamine,
Dalton Transactions 39 (2010) 8631–8636 ( abstract )
218. Nicholas P. Funnell et al.,
The effect of pressure on the crystal structure of L-alanine,
CrystEngComm 12 (2010) 2573–2583 ( abstract )
219. 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) 2290–2301 ( abstract )
220. Pei-Xin Li et al.,
Explorations of New Second-Order Nonlinear Optical Materials in the KI-MII
-IV-O Systems,
Inorganic Chemistry 49 (2010) 4599–4605 ( abstract )
221. Pei-Xin Li, Fang Kong, Chun-Li Hu, Na Zhao, and Jiang-Gao Mao,
A Series of New Phases Containing Three Different Asymmetric Building
Units,
Inorganic Chemistry 49 (2010) 5943–5952 ( abstract )
222. Lei Geng et al.,
BaM(BS3)S (M = Sb, Bi): Two New Thioborate Compounds with
One-Dimensional Polymeric Chain Structure,
Inorganic Chemistry 49 (2010) 6609–6615 ( abstract )
223. Pan Li et al.,
First-Principles Study of the Electronic, Optical Properties and Lattice
Dynamics of Tantalum Oxynitride,
Inorganic Chemistry 49 (2010) 6917–6924 ( abstract )
224. Wu-Zui Zheng, Peng Wang, Li-Ming Wu, Ling Chen,
Synthesis, Crystal and Electronic Structures, and Physical Properties of Caged
Ternary Cu-Rich Antimonide: BaCu7.31(3)Sb5,
Inorganic Chemistry 49 (2010) 7491–7496 ( abstract )
225. Riccarda Caputo, Fabrizio Guzzetta, and Alexander Angerhofer,
Room-Temperature Synthesis of Nickel Borides via Decomposition of NaBH4
Promoted by Nickel Bromide,
Inorganic Chemistry 49 (2010) 8756–8762 ( abstract )
226. Jiyong Yao et al.,
BaGa4Se7: A New Congruent-Melting IR Nonlinear Optical Material,
Inorganic Chemistry 49 (2010) 9212–9216 ( abstract )
227. Chuan-Fu Sun, Chun-Li Hu, Xiang Xu, and Jiang-Gao Mao,
Polar or Non-Polar? Syntheses, Crystal Structures, and Optical Properties of
Three New Palladium(II) Iodates,
Inorganic Chemistry 49 (2010) 9581–9589 ( abstract )
228. Li-Ming Yang, Ponniah Vajeeston, Ponniah Ravindran, Helmer Fjellvg, and
Mats Tilset,
Inorganic Chemistry 49 (2010) 10283–10290 ( abstract )
229. V. L. Vinograd et al.,
Atomistic model of diopside-K-jadeite (CaMgSi2O6-KAlSi2O6) solid solution,
Petrology 18 (2010) 447–459 ( abstract )
230. Lindsay C. Shuller, Rodney C. Ewing and Udo Becker,
Quantum-mechanical evaluation of Np-incorporation into studtite,
American Mineralogist 95 (2010) 1151–1160 ( abstract )
231. A. Fernandez-Martinez et al.,
The structure of schwertmannite, a nanocrystalline iron oxyhydroxysulfate,
American Mineralogist 95 (2010) 1312–1322 ( abstract )
232. Michael J. Bucknum, Bin Wen and Eduardo A. Castro,
Trigohexagonite,
Journal of Mathematical Chemistry 48 (2010) 816–826 ( abstract )
233. Victor Vinograd and Bjorn Winkler,
An Efficient Cluster Expansion Method for Binary Solid Solutions:
Application to the Halite-Silvite, NaCl-KCl, System,
Reviews in Mineralogy and Geochemistry 71 (2010) 413–436 ( abstract )
234. Ye Chen, Jianhua Chen, Jin Guo,
A DFT study on the effect of lattice impurities on the electronic structures and
floatability of sphalerite,
Minerals Engineering 23 (2010) 1120–1130 ( abstract )
235. 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) 3076–3089 ( abstract )
236. Devon Renock and Udo Becker,
A first principles study of the oxidation energetics and kinetics of realgar,
Geochimica et Cosmochimica Acta 74 (2010) 4266–4284 ( abstract )
237. Kideok D. Kwon, Keith Refson, Garrison Sposito,
Surface complexation of Pb(II) by hexagonal birnessite nanoparticles,
Geochimica et Cosmochimica Acta 74 (2010) 6731–6740 ( abstract )
238. D. A. Kulik, V. L. Vinograd, N. Paulsen, B. Winkler,
(Ca,Sr)CO3 aqueous-solid solution systems: From atomistic simulations to
thermodynamic modelling,
Physics and Chemistry of the Earth 35 (2010) 217–232 ( abstract )
239. Sangwook Lee et al.,
Influence of nitrogen chemical states on photocatalytic activities of
nitrogen-doped TiO2 nanoparticles under visible light,
Journal of Photochemistry and Photobiology A: Chemistry 213 (2010)
129–135 ( abstract )
240. A. Trejo, M. Calvino, M. Cruz-Irisson,
Chemical surface passivation of 3C-SiC nanocrystals: A first-principle study,
International Journal of Quantum Chemistry 110 (2010) 2455–2461
( abstract )
241. Che R. Seabourne et al.,
Analysis of computational EELS modelling results for MgO-based systems,
Ultramicroscopy 110 (2010) 1059–1069 ( abstract )
242. Teruyasu Mizoguchi, Weine Olovsson, Hidekazu Ikeno, Isao Tanaka,
Theoretical ELNES using one-particle and multi-particle calculations,
Micron 41 (2010) 695–709 ( abstract )
243. Xianwu Zhao, Kai Zhang, Jianxiang Wang, Huiling Duan,
Structural Transformation of Single Wall Carbon Nanotube Bundles under
Pressure,
Mathematics and Mechanics of Solids 15 (2010) 744–754 ( abstract )
244. Abir De Sarkar, Francisco Ample, Christian Joachim,
The electronic transparency of a single CO molecule at contact,
Chemical Physics Letters 484 (2010) 237–241 ( abstract )
245. 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) 266–270 ( abstract )
246. 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) 176–182 ( abstract )
247. A. Chroneos, R. Kube, H. Bracht, R. W. Grimes and U. Schwingenschlogl,
Vacancy-indium clusters in implanted germanium,
Chemical Physics Letters 490 (2010) 38–40 ( abstract )
248. Yanling Li, Zhi Zeng and Haiqing Lin,
Structural, elastic, electronic and dynamical properties of OsB and ReB:
Density functional calculations,
Chemical Physics Letters 492 (2010) 246–250 ( abstract )
249. A. Chroneos, C. Jiang, R. W. Grimes, U. Schwingenschlogl,
Special quasirandom structures for binary/ternary group IV random alloys,
Chemical Physics Letters 493 (2010) 97–102 ( abstract )
250. Mikhail Kibalchenko et al.,
Distinguishing hydrogen bonding networks in α-D-galactose using NMR
experiments and first principles calculations,
Chemical Physics Letters 498 (2010) 270–276 ( abstract )
251. Erik R. McNellis et al.,
Bulky spacer groups : A valid strategy to control the coupling of functional
molecules to surfaces?
Chemical Physics Letters 499 (2010) 247–249 ( abstract )
252. 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) 88–92 ( abstract )
253. V. Milman et al.,
Electron and vibrational spectroscopies using DFT, plane waves and
pseudopotentials: CASTEP implementation,
Journal of Molecular Structure: THEOCHEM 954 (2010) 22–35 ( abstract )
254. 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) 625–629 ( abstract )
255. 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) 973–976 ( abstract )
256. 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) 1016–1022 ( abstract )
257. 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) 1064–1071 ( abstract )
258. 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) 59–64 ( abstract )
259. 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) 174–178 ( abstract )
260. 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) 648–654 ( abstract )
261. 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) 658–661 ( abstract )
262. Qi-Jun Liu et al.,
Mechanical and thermodynamic properties of seven phases of SrHfO3:
First-principles calculations,
Computational Materials Science 48 (2010) 677–679 ( abstract )
263. K. Haddadi, A. Bouhemadou, L. Louail,
Structural, elastic and electronic properties of the hexagonal anti-perovskites
SbNBa3 and BiNBa3,
Computational Materials Science 48 (2010) 711–718 ( abstract )
264. Jiajin Tan, Guangfu Ji, Xiangrong Chen, Liang Zhang, Ya Wen,
The high-pressure phase transitions and vibrational properties of zinc-blende
XTe (X = Zn, Cd, Hg): Performance of local-density-approximation density
functional theory,
Computational Materials Science 48 (2010) 796–801 ( abstract )
265. R. Thapa, B. Saha and K.K. Chattopadhyay,
First principles analysis on V3+ doped aluminum nitride,
Computational Materials Science 49 (2010) 363–367 ( abstract )
266. Xiaohui Yu et al.,
First principles study on electronic structures and properties of Sn-doped rutile
TiO2,
Computational Materials Science 49 (2010) 430–434 ( abstract )
267. Xiaocui Yang, Aimin Hao, Xiaoming Wang, Xin Liu, Yan Zhu,
First-principles study of structural stabilities, electronic and elastic properties
of BaF2 under high pressure,
Computational Materials Science 49 (2010) 530–534 ( abstract )
268. Huiyang Gou, Faming Gao, Jingwu Zhang,
Structural identification, electronic and optical properties of ZnSnO3: First
principle calculations,
Computational Materials Science 49 (2010) 552–555 ( abstract )
269. Xiaodong He et al.,
General trends in the structural, electronic and elastic properties of the M3AlC2
phases (M = transition metal): A first-principle study,
Computational Materials Science 49 (2010) 691–698 ( abstract )
270. Hui Li et al.,
Crystal structure and elastic properties of ZrB compared with ZrB2: A
first-principles study,
Computational Materials Science 49 (2010) 814–819 ( abstract )
271. B. Kong, X.-R. Chen, L.-C. Cai, G.-F. Ji,
Structural, electronic, elastic properties and stabilities of hexagonal ZrNiAl
alloy and its hydride ZrNiAlH0.67 under pressure,
Computational Materials Science 50 (2010) 105–113 ( abstract )
272. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Hao Tian,
First-principles study of the structural, elastic and electronic properties of
HfTaO3N,
Computational Materials Science 50 (2010) 114–117 ( abstract )
273. Suhong Zhang et al.,
First-principles study on the structural stabilities, electronic and elastic
properties for zirconium under pressure,
Computational Materials Science 50 (2010) 179–183 ( abstract )
274. Li Liu et al.,
Zn[Htma][ddm]: An Interesting Three-Dimensional Chiral Nonlinear
Optical-Active Zinc-Trimesate Framework,
Crystal Growth and Design 10 (2010) 930–936 ( abstract )
275. Riccarda Caputo and Andreas Zuttel,
First-principles study of the paths of the decomposition reaction of LiBH4,
Molecular Physics 108 (2010) 1263–1276 ( abstract )
276. Jian-Ping Zou et al.,
Two Novel Metal-Organic Frameworks (MOFs) with (3,6)-Connected Net
Topologies: Syntheses, Crystal Structures, Third-Order Nonlinear Optical and
Luminescent Properties,
Crystal Growth and Design 10 (2010) 2613–2619 ( abstract )
277. Johannes D. Bauer et al.,
Elastic Properties, Thermal Expansion, and Polymorphism of Acetylsalicylic
Acid,
Crystal Growth and Design 10 (2010) 3132–3140 ( abstract )
278. Hengjiang Cong et al.,
ScVO4: Explorations of Novel Crystalline Inorganic Optical Materials in
Rare-Earth Orthovanadate Systems,
Crystal Growth and Design 10 (2010) 4389–4400 ( abstract )
279. 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) 323–337 ( abstract )
280. Ian Swainson et al.,
Orientational ordering, tilting and lone-pair activity in the perovskite
methylammonium tin bromide, CH3NH3SnBr3,
Acta Crystallographica B 66 (2010) 422–429 ( abstract )
281. R. H. Howard, N. Theobald, M. Bochmann and J. A. Wright,
1-[2-(2,6-Diisopropylanilino)-1-naphthyl]isoquinoline,
Acta Crystallographica C 66 (2010) o310–o312 ( abstract )
282. Andre Sutrisno et al.,
Exploring the limits of 73Ge solid-state NMR spectroscopy at ultrahigh
magnetic field,
Chemical Communications 46 (2010) 2817–2819 ( abstract )
283. Stewart F. Parker et al.,
Structure determination of adsorbed hydrogen on a real catalyst,
Chemical Communications 46 (2010) 2959–2961 ( abstract )
284. Luke A. O'Dell and Christopher I. Ratcliffe,
Ultra-wideline 14N NMR spectroscopy as a probe of molecular dynamics,
Chemical Communications 46 (2010) 6774–6776 ( abstract )
285. 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) 2989–2998 ( abstract )
286. Xiao Liang Hu, Jiri Klimes and Angelos Michaelides,
Proton transfer in adsorbed water dimers,
Phys. Chem. Chem. Phys. 12 (2010) 3953–3956 ( abstract )
287. 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) 5329–5340 ( abstract )
288. Alfonso Pedone, Thibault Charpentier and Maria Cristina Menziani,
Multinuclear NMR of CaSiO3 glass: simulation from first-principles,
Phys. Chem. Chem. Phys. 12 (2010) 6054–6066 ( abstract )
289. Erik R. McNellis et al.,
Azobenzene versus 3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) at Au(111):
characterizing the role of spacer groups,
Phys. Chem. Chem. Phys. 12 (2010) 6404–6412 ( abstract )
290. Igor L. Moudrakovski, Rouhollah Alizadeh and James J. Beaudoin,
Natural abundance high field 43Ca solid state NMR in cement science,
Phys. Chem. Chem. Phys. 12 (2010) 6961–6969 ( abstract )
291. Amy L. Webber et al.,
Complete 1H resonance assignment of β-maltose from 1H-1H DQ-SQ
CRAMPS and 1H (DQ-DUMBO)-14C SQ refocused INEPT 2D solid-state
NMR spectra and first principles GIPAW calculations,
Phys. Chem. Chem. Phys. 12 (2010) 6970–6983 ( abstract )
292. Jun Hyeon Bae et al.,
Selective synthesis of diameter- and interlayer-controlled carbon nitride
nanotubes with hydrogen ensnaring nanopores,
Phys. Chem. Chem. Phys. 12 (2010) 7461–7463 ( abstract )
293. Wei Wei et al.,
Codoping synergistic effects in N-doped SrTiO3 for higher energy conversion
efficiency,
Phys. Chem. Chem. Phys. 12 (2010) 7612–7619 ( abstract )
294. Judy N. Hart, Neil L. Allan and Frederik Claeyssens,
Predicting crystal structures ab initio: group 14 nitrides and phosphides,
Phys. Chem. Chem. Phys. 12 (2010) 8620–8631 ( abstract )
295. Payam Kaghazchi, Donato Fantauzzi, Josef Anton and Timo Jacob,
Nanoscale-faceting of metal surfaces induced by adsorbates,
Phys. Chem. Chem. Phys. 12 (2010) 8669–8684 ( abstract )
296. J. Zhang et al.,
First-principles study of the ferroelectric and nonlinear optical properties of
the LiNbO3-type ZnSnO3,
Phys. Chem. Chem. Phys. 12 (2010) 9197–9204 ( abstract )
297. A. G. Seel, A. Sartbaeva, A. J. Rammirez-Cuesta and P. P. Edwards,
Inelastic neutron scattering of Na-zeolite A with in situ ammoniation: an
examination of initial coordination,
Phys. Chem. Chem. Phys. 12 (2010) 9661–9666 ( abstract )
298. Riccarda Caputo et al.,
Can Na2[B12H12] be a decomposition product of NaBH4?
Phys. Chem. Chem. Phys. 12 (2010) 15093–15100 ( abstract )
299. D. Arbeck et al.,
Piezoelastic properties of retgersite determined by ultrasonic measurements,
The European Physical Journal B 73 (2010) 167–175 ( abstract )
300. X. Ming et al.,
Electronic structure and magnetic coupling in CaV2O5: spin dimer versus spin
ladder,
The European Physical Journal B 75 (2010) 179–185 ( abstract )
301. H. Z. Fu, M. Teng, W. F. Liu, Y. Ma and T. Gao,
The axial compressibility, thermal expansion and elastic anisotropy of Hf2SC
under pressure,
The European Physical Journal B 78 (2010) 37–42 ( abstract )
302. 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) 341–345 ( abstract )
303. B. Ghebouli, M. A. Ghebouli, M. Fatmi,
First-principles study of structural, elastic, electronic and optical properties of
perovskites hydrides XLiH3 (X = Ba and Sr) under pressure,
European Physical Journal Applied Physics 51 (2010) 20302 ( abstract )
304. J. V. Hanna and M. E. Smith,
Recent technique developments and applications of solid state NMR in
characterising inorganic materials,
Solid State Nuclear Magnetic Resonance 38 (2010) 1–18 ( abstract )
305. 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) 587–596 ( abstract )
306. A. Bouhemadou and K. Haddadi,
Structural, elastic, electronic and thermal properties of the cubic
perovskite-type BaSnO3,
Solid State Sciences 12 (2010) 630–636 ( abstract )
307. Xing Ming et al.,
First-principles comparative study of multiferroic compound PbVO3,
Solid State Sciences 12 (2010) 938–945 ( abstract )
308. Yuelei Bai et al.,
Chemical bonding and elastic properties of Ti3AC2 phases (A = Si, Ge, and
Sn): A first-principle study,
Solid State Sciences 12 (2010) 1220–1225 ( abstract )
309. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Hao Tian,
First-principles study of structural, elastic, electronic and optical properties of
rutile GeO2 and α-quartz GeO2,
Solid State Sciences 12 (2010) 1748–1755 ( abstract )
310. Fei Yu, Jiu-Xun Sun, Yong-Hong Zhou,
The high-pressure phase transition of TiS2 from first-principles calculations,
Solid State Sciences 12 (2010) 1786–1790 ( abstract )
311. S. Mandal, C. K. Ghosh, D. Sarkar, U. N. Maiti, K. K. Chattopadhyay,
X-ray photoelectron spectroscopic investigation on the elemental chemical
shifts in multiferroic BiFeO3 and its valence band structure,
Solid State Sciences 12 (2010) 1803–1808 ( abstract )
312. Bjoern Winkler et al.,
In situ synchrotron X-ray diffraction study of the formation of TaB2 from the
elements in a laser heated diamond anvil cell,
Solid State Sciences 12 (2010) 2059–2064 ( abstract )
313. Daniel Braunling et al.,
Synthesis, Crystal Structure and Lithium Motion of Li8SeN2 and Li8TeN2,
Zeitschrift fur anorganische und allgemeine Chemie 636 (2010) 936–946
( abstract )
314. M. J. Phasha, A. S. Bolokanga and P. E. Ngoepe,
Solid-state transformation in nanocrystalline Ti induced by ball milling,
Materials Letters 64 (2010) 1215–1218 ( abstract )
315. 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) 735–738 ( abstract )
316. 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) 758–763 ( abstract )
317. Lei Liu, Jianguo Du, Wei Liu, Jijun Zhao, Hong Liu,
Elastic behavior of (MgxFe1-x)2SiO4 olivine at high pressure from
first-principles simulations,
Journal of Physics and Chemistry of Solids 71 (2010) 1094–1097 ( abstract )
318. Robert W.Smith, Guangfu Luo, Wai-Ning Mei,
High-temperature crystal structure and electronic properties of cesium niobate
Cs2Nb4O11,
Journal of Physics and Chemistry of Solids 71 (2010) 1357–1361 ( abstract )
319. M. G. Brik,
First-principles calculations of electronic, optical and elastic properties of
ZnAl2S4 and ZnGa2O4,
Journal of Physics and Chemistry of Solids 71 (2010) 1435–1442 ( abstract )
320. Yuanhui Xu, Faming Gao, Xianfeng Hao,
Theoretical hardness and ideal tensile strength of bct-C4,
physica status solidi - Rapid Research Letters 4 (2010) 200–202 ( abstract )
321. Hongzhi Fu, WenFang Liu, and Tao Gao,
Atomistic simulation of MgS polymorphs,
physica status solidi (b) 247 (2010) 48–53 ( abstract )
322. Lu Song and Yuan-Xu Wang,
First-principles study of W, WN, WN2, and WN3,
physica status solidi (b) 247 (2010) 54–58 ( abstract )
323. 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) 59–66 ( abstract )
324. Zi-Jiang Liu et al.,
Density functional calculations of the electronic structure and optical
properties of magnesium oxide,
physica status solidi (b) 247 (2010) 157–162 ( abstract )
325. Jiemin Wang and Jinfeng Sun,
Elastic and thermodynamic properties of IrN2 under pressure,
physica status solidi (b) 247 (2010) 921–926 ( abstract )
326. Erjun Zhao, Jinping Wang, Zhijian Wu,
Displacive phase transition, structural stability, and mechanical properties of
the ultra-incompressible and hard MoN by first principles,
physica status solidi (b) 247 (2010) 1207–1213 ( abstract )
327. N. Korozlu, K. Colakoglu, E. Deligoz,
The effects of concentration on the electronic and optical properties in
CdxZn1-xS ternary alloys,
physica status solidi (b) 247 (2010) 1214–1219 ( abstract )
328. Jun Yang, Faming Gao,
Hardness calculations of 5d transition metal monocarbides with tungsten
carbide structure,
physica status solidi (b) 247 (2010) 2161–2167 ( abstract )
329. Shang-Peng Gao,
Ab initio calculation of ELNES/XANES of BeO polymorphs,
physica status solidi (b) 247 (2010) 2190–2194 ( abstract )
330. Hiroshi Yamawaki, Hiroshi Fujihisa, Kazumasa Honda, Yoshito Gotoh,
Changes in structure and proton conductivity at II-III phase transition of
Rb3H(SO4)2,
Solid State Ionics 181 (2010) 567–571 ( abstract )
331. X. Yang et al.,
A Service-Oriented Framework for Running Quantum Mechanical
Simulations of Material Properties in a Grid Environment,
IEEE Transactions on Systems, Man, and Cybernetics, Part C: Applications
and Reviews 40 (2010) 485–490 ( abstract )
332. 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) 5–8 ( abstract )
333. 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) 350–355 ( abstract )
334. 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) 360–363 ( abstract )
335. Qinglin Xia et al.,
First-principles investigations of the band structure and optical properties of
γ-boron,
Solid State Communications 150 (2010) 605–608 ( abstract )
336. 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) 620–624 ( abstract )
337. 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) 782–787 ( abstract )
338. 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) 897–900 ( abstract )
339. 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) 932–937 ( abstract )
340. Zi-Jiang Liu et al.,
Theoretical investigations of the physical properties of tetragonal CaSiO3
perovskite,
Solid State Communications 150 (2010) 943–948 ( abstract )
341. Lang Sun, Guangshe Li, Wendan Cheng, Liping Li,
First-principles study of electronic structure and magnetic properties of
Mg1-xCrxO,
Solid State Communications 150 (2010) 1287–1290 ( abstract )
342. G. Surucu, K. Colakoglu, E. Deligoz, N. Korozlu, Y. O. Ciftci,
The electronic and optical properties of Zn1-xCaxSe mixed alloys,
Solid State Communications 150 (2010) 1413–1418 ( abstract )
343. Z. B. Li, X. Wang, K. L. Yao,
Electronic structures and optical properties of Cu1-xNaxInSe2 by first-principle
calculations,
Solid State Communications 150 (2010) 1514–1517 ( abstract )
344. M. G. Brik,
Cs2XF6 (X = Si, Ge) compounds: Common and different features as
uncovered by the first-principles calculations,
Solid State Communications 150 (2010) 1529–1533 ( abstract )
345. B. Zhong et al.,
Electronic structure and decomposition pathways of monoammoniate of
lithium borohydride Li(NH3)BH4: A first-principles investigation,
Solid State Communications 150 (2010) 1552–1555 ( abstract )
346. B. Ghebouli, M. A. Ghebouli, M. Fatmi, A. Bouhemadou,
First-principles study of the structural, elastic, electronic, optical and
thermodynamic properties of the cubic perovskite CsCdCl3 under high
pressure,
Solid State Communications 150 (2010) 1896–1901 ( abstract )
347. K. Haddadi, A. Bouhemadou, L. Louail, S. Bin-Omran,
Inverse-perovskite oxides Ca3EO with E = Si, Ge, Sn, Pb: Structural, elastic
and thermal properties,
Solid State Communications 150 (2010) 1995–2000 ( abstract )
348. Li Guan et al.,
Electronic structure and optical properties of LaNiO3: First-principles
calculations,
Solid State Communications 150 (2010) 2011–2014 ( abstract )
349. Qi-Jun Liu et al.,
First-principles study of structural, electronic and optical properties of
orthorhombic SrZrO3,
Solid State Communications 150 (2010) 2032–2035 ( abstract )
350. He Huang, Z. S. Lin, Lei Bai, Ran He, C. T. Chen,
Mechanism of the linear and nonlinear optical effects of SrAlF5 and BaMgF4
crystals,
Solid State Communications 150 (2010) 2318–2321 ( abstract )
351. Cui-E Hu, Zhao-Yi Zeng, Lin Zhang, Xiang-Rong Chen, Ling-Cang Cai,
First-principles investigation of the concentration-dependent phase transition
of CexTh1-x alloys,
Solid State Communications 150 (2010) 2362–2365 ( abstract )
352. 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) 847–853 ( abstract )
353. Yudong Wang and Nanxian Chen,
Atomistic investigations of misfit dislocation for Pt/SiC(111) interface fracture,
Modelling and Simulation in Materials Science and Engineering 18 (2010)
065012 ( abstract )
354. 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) 3270–3275 ( abstract )
355. 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) 1–10
( abstract )
356. Qiuyun Chen et al.,
First-principles study of the electronic structure and optical properties of UO2,
Journal of Nuclear Materials 401 (2010) 118–123 ( abstract )
357. A. Durga and K. C. Hari Kumar,
Thermodynamic optimization of the CoZr system,
CALPHAD 34 (2010) 200–205 ( abstract )
358. Feng Peng, Dong Chen, Xiangdong Yang,
Elasticity and thermodynamic properties of α-Ta4AlC3 under pressure,
Journal of Alloys and Compounds 489 (2010) 140–145 ( abstract )
359. M. Othman, E. Kasap, N. Korozlu,
Ab-initio investigation of structural, electronic and optical properties of
InxGa1-xAs, GaAs1-yPy ternary and InxGa1-xAs1-yPy quaternary semiconductor
alloys,
Journal of Alloys and Compounds 496 (2010) 226–233 ( abstract )
360. Alexandra Friedrich et al.,
In situ observation of the reaction of tantalum with nitrogen in a laser heated
diamond anvil cell,
Journal of Alloys and Compounds 502 (2010) 5–12 ( abstract )
361. Yefei Li et al.,
Theoretical study on the stability, elasticity, hardness and electronic structures
of WC binary compounds,
Journal of Alloys and Compounds 502 (2010) 28–37 ( abstract )
362. K. Haddadi, A. Bouhemadou, L. Louail,
First-principles study of the structural, elastic and electronic properties of the
anti-perovskites SnBSc3 and PbBSc3,
Journal of Alloys and Compounds 504 (2010) 296–302 ( abstract )
363. Yongmao Cai, Zu-Fei Huang, Xing Ming, Chunzhong Wang and Gang Chen,
Charge disproportionation in AlV2O4: A first-principles study,
Journal of Alloys and Compounds 505 (2010) L23–L26 ( abstract )
364. Xiaohui Yu et al.,
First principles calculations of electronic and optical properties of Mo-doped
rutile TiO2,
Journal of Alloys and Compounds 507 (2010) 33–37 ( abstract )
365. Xianli Huang, Jun Lv, Zhaosheng Li and Zhigang Zou,
Electronic structure and visible-light-driven photocatalytic performance of
Cd2SnO4,
Journal of Alloys and Compounds 507 (2010) 341–344 ( abstract )
366. R. Minch et al.,
High-pressure behavior of otavite (CdCO3),
Journal of Alloys and Compounds 508 (2010) 251–257 ( abstract )
367. Jijun Zhao, Chunqiang Zhuang, Xin Jiang,
Structure and mechanical properties of cubic BC2N crystals within a random
solid solution model,
Diamond and Related Materials 19 (2010) 1419–1422 ( abstract )
368. A. M. Hao et al.,
First-principles investigations on structural and elastic properties of CaX (X=S,
Se and Te) under high pressure,
High Pressure Research 30 (2010) 310–317 ( abstract )
369. Tian-hui Ma et al.,
First-principles calculations of the structural, elastic, electronic and optical
properties of orthorhombic LiGaS2 and LiGaSe2,
Physica B: Condensed Matter 405 (2010) 363–368 ( abstract )
370. Li Wei, Chen Jun-fang, Wang Teng,
Electronic and elastic properties of Li3N under different pressure,
Physica B: Condensed Matter 405 (2010) 400–403 ( abstract )
371. 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) 573–578 ( abstract )
372. Y. H. Duan, Y. Sun, J. Feng, M. J. Peng,
Thermal stability and elastic properties of intermetallics Mg2Pb,
Physica B: Condensed Matter 405 (2010) 701–704 ( abstract )
373. Y. C. Ding et al.,
First-principles study electronic and optical properties of p-type Al-doped
γ-Si3N4,
Physica B: Condensed Matter 405 (2010) 828–833 ( abstract )
374. 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) 846–851 ( abstract )
375. 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) 1011–1017 ( abstract )
376. 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) 1274–1278 ( abstract )
377. 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) 1591–1595 ( abstract )
378. 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) 1740–1744 ( abstract )
379. R. Chowdhury, P. Rees, S. Adhikari, F. Scarpa, S. P. Wilks,
Electronic structures of silicon doped ZnO,
Physica B: Condensed Matter 405 (2010) 1980–1985 ( abstract )
380. 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) 2028–2033 ( abstract )
381. 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) 2175–2180 ( abstract )
382. Jun-ichi Tani, Masanari Takahashi, Hiroyasu Kido,
Lattice dynamics of β-FeSi2 from first-principles calculations,
Physica B: Condensed Matter 405 (2010) 2200–2204 ( abstract )
383. 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) 2450–2456 ( abstract )
384. Y. Q. Wu and M. F. Yan,
Electronic structure and properties of (Fe1-xNix)4N (0≤x≤1.0),
Physica B: Condensed Matter 405 (2010) 2700–2705 ( abstract )
385. Jiaqing Li, Hong Zhang, Xinlu Cheng, Dehua Li,
First-principles study of the structural and electronic properties of VB2 under
high pressure,
Physica B: Condensed Matter 405 (2010) 2768–2771 ( abstract )
386. Y. L. Liu, Y. W. Hua, J. Chen and G. Jiang,
First-principles study of dissociation barriers and electronic structures of
monolayer graphite on Ni(1 1 1) surface,
Physica B: Condensed Matter 405 (2010) 2852–2856 ( abstract )
387. D. W. Zhou, J. S. Liu, S. H. Xu, P. Peng,
Thermal stability and elastic properties of Mg3Sb2 and Mg3Bi2 phases from
first-principles calculations,
Physica B: Condensed Matter 405 (2010) 2863–2868 ( abstract )
388. Hongzhi Luo et al.,
Electronic structure and magnetism of the Heusler alloy Mn2NiAl: A
theoretical study of the shape-memory behavior,
Physica B: Condensed Matter 405 (2010) 3092–3095 ( abstract )
389. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Hao Tian,
First-principles study of structural, elastic, electronic, and optical properties of
γ-TeO2,
Physica B: Condensed Matter 405 (2010) 3159–3163 ( abstract )
390. Jing Chang, Xiang-Rong Chen, Dong-Qing Wei, Xiao-Li Yuan,
Elastic constants and anisotropy of β-BC2N under pressure,
Physica B: Condensed Matter 405 (2010) 3751–3755 ( abstract )
391. D. Cherrad and D. Maouche,
Structural, electronic and optical properties of SrHfO3 (I4/mcm, Imma, Cmcm,
P4/mbm and P4mm) phases,
Physica B: Condensed Matter 405 (2010) 3862–3868 ( abstract )
392. A. Boudali et al.,
Calculation of structural, elastic, electronic, and thermal properties of
orthorhombic CaTiO3,
Physica B: Condensed Matter 405 (2010) 3879–3884 ( abstract )
393. Yijun Zhang, Jinliang Yan, Gang Zhao, Wanfeng Xie,
First-principles study on electronic structure and optical properties of
Sn-doped β-Ga2O3,
Physica B: Condensed Matter 405 (2010) 3899–3903 ( abstract )
394. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Hao Tian,
Mechanical, electronic, chemical bonding and optical properties of cubic
BaHfO3: First-principles calculations,
Physica B: Condensed Matter 405 (2010) 4032–4039 ( abstract )
395. M. Reffas, A. Bouhemadou, R. Khenata, T. Ouahrani, S. Bin-Omran,
Ab initio study of structural, elastic, electronic and optical properties of spinel
SnMg2O4,
Physica B: Condensed Matter 405 (2010) 4079–4085 ( abstract )
396. Jun-ichi Tani, Masanari Takahashi, Hiroyasu Kido,
Lattice dynamics and elastic properties of Mg3As2 and Mg3Sb2 compounds
from first-principles calculations,
Physica B: Condensed Matter 405 (2010) 4219–4225 ( abstract )
397. Xiao-wu Nie, Yong Du, Hong-hui Xu,
First-principles studies on structural and electronic properties of TaCr2 Laves
phase,
Physica B: Condensed Matter 405 (2010) 4275–4282 ( abstract )
398. Wenju Zhang, Weidong Wu and Xinlu Cheng,
First-principles study of phase transition and thermodynamic properties of InP,
Physica B: Condensed Matter 405 (2010) 4536–4540 ( abstract )
399. Y. Zhu et al.,
The study of Ag adsorbed on Ge(1 1 1) 2x1 surfaces using first-principles
calculations,
Physica B: Condensed Matter 405 (2010) 4541–4546 ( abstract )
400. Zhai Zhang-Yin et al.,
Pressure and temperature effects on NaCl-type transition metal carbide from
first-principles calculations,
Physica B: Condensed Matter 405 (2010) 4620–4626 ( abstract )
401. Jianfu Li et al.,
Electronic structures, phase stability and hardness of technetium boride:
First-principles calculation,
Physica B: Condensed Matter 405 (2010) 4659–4663 ( abstract )
402. Jie Cui, Wei Liu,
First-principles study of the (0 0 1) surface of cubic BiAlO3,
Physica B: Condensed Matter 405 (2010) 4687–4690 ( abstract )
403. R. Chowdhury, S.Adhikari, P.Rees,
Optical properties of silicon doped ZnO,
Physica B: Condensed Matter 405 (2010) 4763–4767 ( abstract )
404. Genhua Ji et al.,
First principles calculations of N:H co-doping effect on energy gap narrowing
of ZnO,
Physica B: Condensed Matter 405 (2010) 4948–4950 ( abstract )
405. M. Aftabuzzaman and A. K. M. A. Islam,
New superconducting RbFe2As2: A first-principles investigation,
Physica C: Superconductivity 470 (2010) 202–205 ( abstract )
406. A. K. M. A. Islam, M. M. Ali, M. L. Ali,
AlH3 between 65 and 110 GPa: Implications of electronic band and phonon
structures,
Physica C: Superconductivity 470 (2010) 403–406 ( abstract )
407. 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)
1583–1589 ( abstract )
408. 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)
1896–1900 ( abstract )
409. Jian-Ping Zou et al.,
Syntheses, crystal structures, and magnetic and luminescent properties of a
series of lanthanide coordination polymers with chelidamic acid ligand,
Polyhedron 29 (2010) 2674–2679 ( abstract )
410. 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) 595–598 ( abstract )
411. Michael Pravica, Eunja Kim, Sergey Tkachev, Paul Chow, Yuming Xiao,
High-pressure studies of melamine,
High Pressure Research 30 (2010) 65–71 ( abstract )
412. 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) 53–59 ( abstract )
413. 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) 651–656 ( abstract )
414. Weihua Zhu and Heming Xiao,
First-principles study of electronic structure, absorption spectra, and
thermodynamic properties of crystalline 1H-tetrazole and its substituted
derivatives,
Structural Chemistry 21 (2010) 847–854 ( abstract )
415. 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 )
416. James A. Kaduk, Mark A. Toft, and Joseph T. Golab,
Crystal structure of antimony oxalate hydroxide, Sb(C2O4)OH,
Powder Diffraction 25 (2010) 19–24 ( abstract )
417. Zhiwen Yang et al.,
First-principle studies of Ca-X (X=Si,Ge,Sn,Pb) intermetallic compounds,
Journal of Solid State Chemistry 183 (2010) 136–143 ( abstract )
418. 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) 192–197 ( abstract )
419. 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) 256–261 ( abstract )
420. C. A. Barboza et al.,
Structural, electronic and optical properties of orthorhombic CdGeO3 from
first principles calculations,
Journal of Solid State Chemistry 183 (2010) 437–443 ( abstract )
421. 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) 975–983 ( abstract )
422. Wei-Long Zhang et al.,
Synthesis and characterizations of two anhydrous metal borophosphates:
MIII2BP3O12 (M=Fe, In),
Journal of Solid State Chemistry 183 (2010) 1108–1113 ( abstract )
423. Zhen-Lan Fang, Jian-Gang He, Qiang Ju, Xiao-Yuan Wu and Can-Zhong Lu,
Coordination polymer based on cyano: Synthesis, crystal structure, and
fluorescence,
Journal of Solid State Chemistry 183 (2010) 1615–1619 ( abstract )
424. Dajiang Mei et al.,
KBiMS4 (M=Si, Ge): Synthesis, structure, and electronic structure,
Journal of Solid State Chemistry 183 (2010) 1640–1644 ( abstract )
425. Yanlu Li et al.,
Nitrogen vacancy and ferromagnetism in Cr-doped GaN: First-principles
calculations,
Journal of Solid State Chemistry 183 (2010) 2662–2668 ( abstract )
426. Z. H. Guo, X. H. Yan, Y. Xiao,
Dissociation of methane on the surface of charged defective carbon nanotubes,
Physics Letters A 374 (2010) 1534–1538 ( abstract )
427. Mao Yang and Jun-jie Shi,
Glassy ferromagnetism in Al-doped 4H-SiC: AlSi-VC complexes,
Physics Letters A 374 (2010) 3230–3233 ( abstract )
428. Wu Taiquan, Zhu Ping, Luo Honglei, Wang Xinyan,
The characteristics of self-assemble N2O monolayer,
Physics Letters A 374 (2010) 3460–3463 ( abstract )
429. H. Peng et al.,
Lattice dynamic properties of BaSi2 and BaGe2 from first principle
calculations,
Physics Letters A 374 (2010) 3797–3800 ( abstract )
430. Souraya Goumri-Said and Mohammed Benali Kanoun,
Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia
and its derived nanofilms,
Physics Letters A 374 (2010) 3977–3981 ( abstract )
431. Zongyan Zhao, Wenjun Luo, Zhaosheng Li, Zhigang Zou,
Density functional theory study of doping effects in monoclinic clinobisvanite
BiVO4,
Physics Letters A 374 (2010) 4919–4927 ( abstract )
432. 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) 426–432 ( abstract )
433. Hui Zhang et al.,
Thermoelectric Properties of Polycrystalline SrZn2Sb2 Prepared by Spark
Plasma Sintering,
Journal of Electronic Materials 39 (2010) 1772–1776 ( abstract )
434. Feng Gao and Jianmin Qu,
Elastic Moduli of (Ni,Cu)3Sn4 Ternary Alloys from First-Principles
Calculations,
Journal of Electronic Materials 39 (2010) 2429–2434 ( abstract )
435. Jose A. Rodriguez et al.,
Desulfurization Reactions on Surfaces of Metal Carbides: Photoemission and
DensityFunctional Studies,
Topics in Catalysis 53 (2010) 393–402 ( abstract )
436. Chao Hao Hu et al.,
Modulation of catalyst particle structure upon support hydroxylation: Ab initio
insights into Pd13 and Pt13/γ-Al2O3,
Journal of Catalysis 274 (2010) 99–110 ( abstract )
437. 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) 79–84 ( abstract )
438. 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) 217–226 ( abstract )
439. Katsuyuki Matsunaga, Hidenobu Murata, Teruyasu Mizoguchi, Atsushi
Nakahira,
Mechanism of incorporation of zinc into hydroxyapatite,
Acta Biomaterialia 6 (2010) 2289–2293 ( abstract )
440. F. Ren, Y. Leng, R. Xin, X. Ge,
Synthesis, characterization and ab initio simulation of magnesium-substituted
hydroxyapatite,
Acta Biomaterialia 6 (2010) 2787–2796 ( abstract )
441. A Hachemi, H Hachemi, A Ferhat-Hamida and L Louail,
Elasticity of SrTiO3 perovskite under high pressure in cubic, tetragonal and
orthorhombic phases,
Physica Scripta 82 (2010) 025602 ( abstract )
442. Hou Hai-Jun, Zhu Shi-Fu, Zhao Bei-Jun, Yu You and Xie Lin-Hua,
First-principles calculations of the elastic, electronic and optical properties of
AgGaS2,
Physica Scripta 82 (2010) 055601 ( abstract )
443. 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) 159–166 ( abstract )
444. 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) 177–181 ( abstract )
445. Pengxian Lu, Zigang Shen, Xing Hu,
Electronic structure of the thermoelectric materials PbTe and AgPb18SbTe20
from first-principles calculations,
Journal of Materials Research 25 (2010) 1030–1036 ( abstract )
446. S. Z. Zhao, J. H. Li, B. X. Liu,
Local structure of the Zr-Al metallic glasses studied by proposed n-body
potential through molecular dynamics simulation,
Journal of Materials Research 25 (2010) 1679–1688 ( abstract )
447. Hui-Yuan Wang, Wen-Ping Si, Shi-Long Li, Nan Zhang, and Qi-Chuan
Jiang,
First-principles study of the structural and elastic properties of Ti5Si3 with
substitutions Zr, V, Nb, and Cr,
Journal of Materials Research 25 (2010) 2317–2324 ( abstract )
448. Juri Barthel, Thomas E. Weirich, Gerhard Cox, Hartmut Hibst, Andreas
Thust,
Structure of Cs0.5[Nb2.5W2.5O14] analysed by focal-series reconstruction and
crystallographic image processing,
Acta Materialia 58 (2010) 3764–3772 ( abstract )
449. B. Liu, J.Y. Wang, F.Z. Li, Y.C. Zhou,
Theoretical elastic stiffness, structural stability and thermal conductivity of
La2T2O7 (T = Ge, Ti, Sn, Zr, Hf) pyrochlore,
Acta Materialia 58 (2010) 4369–4377 ( abstract )
450. 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) 625–628 ( abstract )
451. Junjie Wang et al.,
The rate-limiting step in the thermal oxidation of silicon carbide,
Scripta Materialia 62 (2010) 654–657 ( abstract )
452. Wei Zhou, Pengfei Xing, Lijuan Liu and Ping Wu,
Ferromagnetism in nitrogen-doped cubic ZrO2: Density-functional
investigations,
Scripta Materialia 63 (2010) 776–779 ( abstract )
453. Z.J. Lin et al.,
Nanoscale twinning-induced elastic strengthening in silicon carbide nanowires,
Scripta Materialia 63 (2010) 981–984 ( abstract )
454. Hiroyuki Nakamura et al.,
First-principles energy band calculation for CaBi2O4 with monoclinic structure,
Materials Chemistry and Physics 121 (2010) 385–389 ( abstract )
455. Jingbao Lian, Xudong Sun, Ji-Guang Li, Bing Xiao, Kai Duan,
Characterization and optical properties of (Gd1-x, Prx)2O2S nano-phosphors
synthesized using a novel co-precipitation method,
Materials Chemistry and Physics 122 (2010) 354–361 ( abstract )
456. Gang Wang et al.,
First-principles study on the electronic and optical properties of SnxGe1-x ,
Optics Communications 283 (2010) 4307–4309 ( abstract )
457. 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) 1257–1261 ( abstract )
458. Peng-Xian Lu, Qiu-Hua Ma, Yuan Li, Xing Hu,
A study of electronic structure and lattice dynamics of CoSb3 skutterudite,
Journal of Magnetism and Magnetic Materials 322 (2010) 3080–3083
( abstract )
459. 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) 104–109 ( abstract )
460. Shizhen Zhao, Jiahao Li, and Baixin Liu,
Formation of the NiZrAl Ternary Metallic Glasses Investigated by Interatomic
Potential through Molecular Dynamic Simulation,
Journal of the Physical Socety of Japan 79 (2010) 064607 ( abstract )
461. 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 )
462. 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 )
463. 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 )
464. Bao-Wen Li et al.,
A-Site-Modified Perovskite Nanosheets and Their Integration into High-k
Dielectric Thin Films with a Clean Interface,
Japanese Journal of Applied Physics 49 (2010) 09MA01 ( abstract )
465. Liya Zheng et al.,
(Ti0.5Nb0.5)5AlC4: A New-Layered Compound Belonging to MAX Phases,
Journal of the American Ceramic Society 93 (2010) 3068–3071 ( abstract )
466. Chun-Hai Wang et al.,
First-Principle Calculation and Far Infrared Measurement for Infrared-Active
Modes of Ba(Mg1/3Ta2/3)O3,
Journal of the American Ceramic Society 93 (2010) 3782–3787 ( abstract )
467. 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) 241–245 ( abstract )
468. H. R. Chauke et al.,
Theoretical investigation of the Pt3Al ground state,
Intermetallics 18 (2010) 417–421 ( abstract )
469. Richard Andrew Davies et al.,
Geometric, electronic and elastic properties of dental silver amalgam
γ-(Ag3Sn), γ1-(Ag2Hg3), γ2-(Sn8Hg) phases, comparison of experiment and
theory,
Intermetallics 18 (2010) 756–760 ( abstract )
470. Hongzhi Fu et al.,
Ab initio calculations of elastic constants and thermodynamic properties of
γTiAl under high pressures,
Intermetallics 18 (2010) 761–766 ( abstract )
471. 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) 922–928 ( abstract )
472. Nianduan Lu, Xiaoyan Song, Xuemei Liu, Jiuxing Zhang,
Preparation and magnetic properties of amorphous and nanocrystalline
Sm2Co17 alloys,
Intermetallics 18 (2010) 1180–1184 ( abstract )
473. Jun-ichi Tani, Masanari Takahashi, Hiroyasu Kido,
First-principles calculations of the structural and elastic properties of β-FeSi2
at high-pressure,
Intermetallics 18 (2010) 1222–1227 ( abstract )
474. K. Santhy and K. C. Hari Kumar,
Thermodynamic assessment of Mo-Ni-Ti ternary system by coupling
first-principle calculations with CALPHAD approach,
Intermetallics 18 (2010) 1713–1721 ( abstract )
475. M. J. Phasha, P. E. Ngoepe, H. R. Chauke, D. G. Pettifor, D. Nguyen-Mann,
Link between structural and mechanical stability of fcc- and bcc-based ordered
Mg-Li alloys,
Intermetallics 18 (2010) 2083–2089 ( abstract )
476. X. G. Ma et al.,
Electronic structure and magnetism of Fe3Al1-xSix alloys,
Intermetallics 18 (2010) 2399–2403 ( abstract )
477. Qiang Wang, Zhiqian Chen, Wenbin Yu, Yungui Chen and Yuan Li,
Catalytic Effect of Transition Metal Doped in the Li-N-H System for
Hydrogen Storage: A First Principle Investigation,
Industrial and Engineering Chemistry Research 49 (2010) 5993–5996
( abstract )
478. Kaihua He, Guang Zheng, Hanlie Hong, Miao Wan, Guangfu Ji,
First-principles study of the effects of the oxygen vacancy on electronic
structure and ferromagnetism of Sn2Co2O8-δ,
International Journal of Modern Physics B 24 (2010) 2229–2235 ( abstract )
479. Zhiyong Gao, Changlong Tan, Guifu Dong, Jiehe Sui, Wei Cai,
First principle study on the effect of Fe content on the phase stability of the
Ni-Mn-Ga alloy,
International Journal of Modern Physics B 24 (2010) 2369–2373 ( abstract )
480. Jia-Xiang Shang, Tan-Bo Yu and Xian-Xiang Yu,
Effects of 4d transition metals on NiAl bonds characters from first principles,
International Journal of Modern Physics B 24 (2010) 2743–2748 ( abstract )
481. Zi-Jiang Liu et al.,
Thermodynamic properties of MgSiO3 post-perovskite,
Modern Physics Letters B 24 (2010) 315–324 ( abstract )
482. Jianyu Chen, Guangjun Zhao, Tingyu Liu,
Optical polarized properties of the F2 center in YAlO3 crystal,
Journal of Electron Spectroscopy and Related Phenomena 182 (2010) 47–50
( abstract )
483. 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) 1213–1218 ( abstract )
484. 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) 3313–3321 ( abstract )
485. A. M. Srivastava and M. G. Brik,
Comparative ab initio study of electronic, optical and chemical bonding
properties of pyrochlores, Y2B2O7 (B=Ti4+, Sn4+),
Journal of Luminescence 130 (2010) 2368–2376 ( abstract )
486. 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) 240–243 ( abstract )
487. Yi-Ping Tong, Guo-Tian Luo, Wen Zhou, Seik Weng Ng,
Synthesis, X-ray structure, density functional theory (DFT) study on electronic
and optical properties of a novel 2D-polyoxovanadate anionic compound,
Inorganic Chemistry Communications 13 (2010) 1281–1284 ( abstract )
488. Elizabeth D. Stalder, Michael Worle and Reinhard Nesper,
Counterintuitive charge distribution in Ba8Si6Sn - A new tetralide Zintl phase
containing Si36--units,
Inorganica Chimica Acta 363 (2010) 4355–4360 ( abstract )
489. Feng Chen et al.,
Zinc(II) and Cadmium(II) Coordination Polymers Based on
3-(5H-Tetrazolyl)benzoate Ligand with Different Coordination Modes:
Hydrothermal Syntheses, Crystal Structures and Ligand-Centered
Luminescence,
European Journal of Inorganic Chemistry (2010) 4982–4991 ( abstract )
490. Hong-Ling Cui et al.,
Ab initio and molecular dynamics studies of solid β-HMX: effects of
hydrostatic pressure and high temperature,
Molecular Simulation 36 (2010) 670–681 ( abstract )
491. 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) 2527–2537 ( abstract )
492. 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) 2643–2648 ( abstract )
493. Jon C. Goldsby,
Temperature-dependent electrical and micromechanical properties of
lanthanum titanate with additions of yttria,
Materials Science and Engineering: B 172 (2010) 248–252 ( abstract )
494. M. Chandramohan, S.Velumani, T. Venkatachalam,
Band structure calculations of Cu(In1-xGax)Se2,
Materials Science and Engineering: B 174 (2010) 200–204 ( abstract )
495. M. Chandramohan, S.Velumani, T. Venkatachalam,
Experimental and theoretical investigations of structural and optical properties
of CIGS thin films,
Materials Science and Engineering: B 174 (2010) 205–208 ( abstract )
496. J. X. Guo et al.,
Calculations of hydrogen diffusion in the Ti(0001)(1x1) surface by first
principles,
Surface Review and Letters 16 (2010) 905–908 ( abstract )
497. 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)
211–216 ( abstract )
498. Shanshan Yao, Kaining Ding and Yongfan Zhang,
The effects of the introduction of Al atom into monoclinic BiVO4: a
theoretical prediction,
Theoretical Chemistry Accounts 127 (2010) 751–757 ( abstract )
499. A. Bouhemadou,
First-principles study of structural, electronic and elastic properties of
Nb4AlC3,
Brazilian Journal of Physics 40 (2010) 52–57 ( article )
500. 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) 351–354 ( abstract )
501. Jianyu Chen, Guangjun Zhao, Dunhua Cao and Shengming Zhou,
Color center of YAlO3 with cation vacancies,
Current Applied Physics 10 (2010) 468–470 ( abstract )
502. Hailing Qiao, Tingyu Liu, Qiren Zhang, Fang Cheng, Xiuwen Zhou,
First-principles study of LiBaF3 crystals containing interstitial fluoride,
Current Applied Physics 10 (2010) 1286–1289 ( abstract )
503. Qin Guoqiang, Zhang Guanglei, Li Dongchun and Liu Shimin,
Lattice and internal relaxation of ZnO thin film under in-plane strain,
Thin Solid Films 519 (2010) 378–384 ( abstract )
504. XianHua Hou and SheJun Hu,
First principles studies on the electronics structures of (Li1-xMex)FePO4
(Me=Na and Be),
Chinese Science Bulletin 55 (2010) 3222–3227 ( abstract )
505. Shao Xi,
Indication of Low-Energy BC5 Structures,
Chinese Physics Letters 27 (2010) 016101 ( abstract )
506. Zhao Juan et al.,
Structural Investigation of Solid Methane at High Pressure,
Chinese Physics Letters 27 (2010) 066101 ( abstract )
507. 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 )
508. 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 )
509. 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 )
510. 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 )
511. 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 )
512. 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 )
513. Yang Ze-Jin et al.,
Electronic structure and optical properties of rutile RuO2 from first principles,
Chinese Physics B 19 (2010) 077102 ( abstract )
514. Lou Yan-Hui, Song Gui-Lin, Chang Fang-Gao and Wang Zhao-Kui,
Investigation on dependence of BiFeO3 dielectric property on oxygen content,
Chinese Physics B 19 (2010) 077702 ( abstract )
515. Tan Chang-Long, Jiang Jiu-Xing, Tian Xiao Hua and Cai Wei,
Effect of Co on magnetic property and phase stability of Ni-Mn-Ga
ferromagnetic shape memory alloys: A first-principles study,
Chinese Physics B 19 (2010) 107102 ( abstract )
516. Liu Xun, Zhou Xian-Ming and Zeng Zhao-Yi,
First principle calculation of elastic and thermodynamic properties of
stishovite,
Chinese Physics B 19 (2010) 127103 ( abstract )
517. Yunfang Li, Hui Li,
Structures and Electronic, Optical Properties of Hydrogen Nanowires
Encapsulated in Single-walled Boron Nitride Nanotubes,
Journal of Materials Sciences & Technology 26 (2010) 542–546 ( article )
518. Zhao Feng-Qi, Shi Jun-Jie and Yang Mao,
First-Principles Study on Native Defect Complexes in InN,
Commun. Theor. Phys. 53 (2010) 145–148 ( abstract )
519. Tan Jia-Jin, Ji Guang-Fu, Chen Xiang-Rong and Gou Qing-Quan,
Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX (X = S,
Se, Te),
Commun. Theor. Phys. 53 (2010) 1160–1166 ( abstract )
520. 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) 74–77 ( abstract )
521. 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 γ-Si3N4,
Chinese Journal of Chemical Physics 23 (2010) 201–206 ( abstract )
522. Ming-yao Xu, Ming Xu, Man-yi Duan and Qing-ping Hu,
Effect of Pressure on Electronic Structures and Optical Properties of Rocksalt
InN,
Chinese Journal of Chemical Physics 23 (2010) 293–296 ( abstract )
523. Wen-Dan Cheng et al.,
Band Structures and Two-photon Absorption of ZnGeP2 and AgGaS2 Crystals,
Chinese Journal of Structural Chemistry 29 (2010) 950–956 ( article )
524. Chen Zhan-Hong, Ding Kai-Ning, Xu Xiang-Lan, Li Jun-Jian,
A DFT Study of 2-Bromothiophene Adsorption on the Rh(111) Surface,
Chinese Journal of Structural Chemistry 29 (2010) 1051–1060 ( article )
525. Li-hong Fang, Li Wang, Jian-hong Gong, Hong-shang Dai and De-zhuang
Miao,
First-principles study of bulk and (001) surface of TiC,
Transactions of Nonferrous Metals Society of China 20 (2010) 857–862
( abstract )
526. Qing-jie Zhao et al.,
Behavior of silicon-containing minerals during Bayer digestion,
Transactions of Nonferrous Metals Society of China 20 (2010) s1–s9
( abstract )
527. Yi-Min Shi, Shao-ling Ye,
First principles study on electronic structure and optical properties of novel
Na-hP4 high pressure phase,
Transactions of Nonferrous Metals Society of China 20 (2010) 1092–1096
( abstract )
528. Fang Chen, Hong Zhang, Feng Zhao, ChuanMin Meng and XinLu Cheng,
A first-principles investigation into the hydrogen bond interaction in β-HMX,
Science China Physics, Mechanics & Astronomy 53 (2010) 1080–1085
( abstract )
529. GangWen Wang and QingYi Shao,
Electronic structures of phosphorus-doped diamond films and impacts of their
vacancies,
Science China Physics, Mechanics & Astronomy 53 (2010) 1248–1254
( abstract )
530. WeiHu Zhang, FuChun Zhang, ZhiYong Zhang, ShuYuan Lu and YanNing
Yang,
A first-principles study of the size-dependent electronic properties of SiC
nanotubes,
Science China Physics, Mechanics & Astronomy 53 (2010) 1333–1338
( abstract )
531. WeiHu Zhang, FuChun Zhang, ZhiYong Zhang, ShuYuan Lu and YanNing
Yang,
Electronic structure and magnetism of Fe-doped SiC nanotubes,
Science China Physics, Mechanics & Astronomy 53 (2010) 1582–1589
( abstract )
532. Liu Qi-Jun, Liu Zheng-Tang, Feng Li-Ping and Tian Hao,
Electronic and Optical Properties of Cubic SrHfO3,
Communications in Theoretical Physics 54 (2010) 908–912 ( abstract )
533. Yeqiong Wu and Mufu Yan,
Electronic structure and properties of LaNi5 compound from first principles,
Rare Metals 29 (2010) 351–354 ( abstract )
534. Guan Weiming, Pan Yong, Zhang Kunhua, Guo Junmei,
First Principle Study on the Interface of Ag-Ni Composites,
Rare Metal Materials and Engineering 39 (2010) 1339–1343 ( abstract )
535. 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) 43–54 ( article )
536. 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) 347–355 ( article )
537. 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) 1307–1310 ( abstract )
538. J. Feng et al.,
First Principle Study of the Electronic Structure of Gd2SrAl2O7,
Key Engineering Materials 434–435 (2010) 448–450 ( abstract )
539. Bin Zhang, Yongcheng Liang, Zaoyang Guo, and Stephane Bordas,
On the Structure of a New Superhard Hexagonal Carbon Phase,
AIP Conference Proceedings 1233 (2010) 489–493 ( abstract )
540. A. Tatar, S. Aydin,
The structural, mechanical and electronic properties of LiX6(X=C,B): a first
principle study,
Optoelectronics and Advanced Materials-Rapid Communications 4 (2010)
1329–1331
541. A. Tatar, S. Aydin,
Thermodynamic properties of UB6 under high temperature and pressure,
Optoelectronics and Advanced Materials-Rapid Communications 4 (2010)
1342–1345
542. M. Y. Duan, J. J. Tan, G. F. Ji, X.-R. Chen and J. Zhu,
Elastic and Thermodynamic Properties of Anti-Perovskite Type
Superconductor MCNi3 (M = Zn, Cd),
Acta Physica Polonica A 118 (2010) 652–658 ( abstract )
543. Xiao-liang Liu, Yi Ren, Hui Xu and Zhong-wei Zhao,
First-principle investigation on electronic structures and elastic properties of
Al-doped MoSi2,
Journal of Central South University of Technology 17 (2010) 888–894
( abstract )
544. Tsuyoshi Maeda, Satoshi Nakamura, Takahiro Wada,
Electronic Structure and Phase Stability of In-free Photovoltaic
Semiconductors, Cu2ZnSnSe4 and Cu2ZnSnS4 by First-principles Calculation,
MRS Symposium Proceedings 1165 (2010) 137–143 ( abstract )