ليست عنوان مقالات لاتين First-principle study of structural and electronic properties of ternary layered Ta2AlC Original Research Article Fiscal transparency, political parties, and debt in OECD countries

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1

First-principle study of structural and electronic properties of ternary layered Ta2AlC Original Research Article

2

First-principle study of structural, electronic and elastic properties of beryllium chalcogenides BeS, BeSe and BeTe

3

First-principle study of the atomic structure and magnetic properties of ultrathin Ni films on Cu(001) substrate

4

First-principle study of the effects of Nb and Ti doping on the dehydrogenation properties of Ca(BH4)2

5

First-principle study of the electronic structure and magnetic properties of CeRu2Al2B

6

First-principle study of the hydrogen bonds in a thin film of phthalocyanine molecules

7

First-principle study on electronic structure and magnetic properties of molecular-based antiferromagnet: (2-amino-5-chloropyridinium)2CuBr4

8

First-principle study on structural, elastic and electronic properties of rare-earth intermetallic compounds: TbCu and TbZn

9

First-principle study on substitution of Cu or P into Ni–Sn intermetallic compounds

10

First-principle study on the chromium doping effect on the crystal structure of metallic VO2

11

First-principle study on the surface and interface properties of the half-metallic ferromagnet of rocksalt structural BaC

12

First-principle study the piezoelectricity of a new quartz-type crystal BaZnO2

13

First-principle theoretical study on the electronic properties of SiO2 models with hydrogenated impurities and charges

14

First-principles aided thermodynamic modeling of the Nb–Re system

15

First-principles analysis of cation segregation at grain boundaries in α-Al2O3 Original Research Article

16

First-Principles Analysis of Cr-Doped SrTiO3 Perovskite as Optoelectronic Materials

17

First-principles analysis of optical absorption edge in pure and fluorine-doped SiO2 glass

18

First-principles analysis of the adsorption of aluminum and chromium atoms on the HfC (0 0 1) surface

19

First-principles analysis on proton diffusivity in La3NbO7

20

First-principles and experimental studies of impurity doping into Mg2Si

21

First-principles and Monte Carlo combinational study on Zn1−xCoxO diluted magnetic semiconductor

22

First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti

23

First-principles approach to the electron transport and applications for devices based on carbon nanotubes and ultrathin oxides Original Research Article

24

First-principles APW + LO calculations and X-ray spectroscopy studies of the electronic structure of Zr6FeAl2

25

First-principles assessment of hydrogen absorption into FeAl and Fe3Si: Towards prevention of steel embrittlement Original Research Article

26

First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride

27

First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride

28

First-principles based investigation on effects of magnetism on lattice dynamics in Fe72Pd28 alloy

29

First-principles based kinetic model for the hydrogenation of toluene

30

First-principles based kinetic modeling of effect of hydrogen on growth of carbon nanotubes Original Research Article

31

First-principles based modeling of hydrogen permeation through Pd–Cu alloys

32

First-principles based modelling of ferroelectrics

33

First-principles based phenomenological study of Ni nanocubes: The effects of nanostructuring on carbon poisoning of Ni(0 0 1) nanofacets

34

First-principles calculation aided thermodynamic modeling of the Mo–Re system

35

First-principles calculation of atomic structure and electrochemical potential of Li1+xV3O8

36

First-principles calculation of compensated (2N, W) codoping impacts on band gap engineering in anatase TiO2

37

First-principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3 Original Research Article

38

First-principles calculation of defect formation energy in chalcopyrite-type CuInSe2, CuGaSe2 and CuAlSe2 Original Research Article

39

First-principles calculation of electronic structure and microwave dielectric properties of Fe-doped o-Cr7C3

40

First-principles calculation of exchange force on a magnetic Fe surface

41

First-principles calculation of field emission from adsorbed atom on metallic electrode

42

First-principles calculation of image topological invariants within the FP-LAPW formalism Original Research Article

43

First-principles calculation of L10 -disorder phase equilibria for Fe–Ni system

44

First-principles calculation of L10 -disorder phase equilibria for Fe–Ni system

45

First-principles calculation of L10-disorder phase diagram in Fe---Pt system within the first and second nearest neighbor pair interaction energies

46

First-principles calculation of L10-disorder phase diagram in FePt system within the first and second nearest neighbor pair interaction energies

47

First-principles calculation of lattice stability of C15–M2R and their hypothetical C15 variants (M=Al, Co, Ni; R=Ca, Ce, Nd, Y)

48

First-principles calculation of lattice stability of C15–M2R and their hypothetical C15 variants (M=Al, Co, Ni; R=Ca, Ce, Nd, Y)

49

First-principles calculation of optical absorption spectra in conjugated polymers: role of electron–hole interaction

50

First-principles calculation of particle formation in emulsion polymerization: pseudo-bulk systems

51

First-principles calculation of structural energetics of Al-TM (TM = Ti, Zr, Hf) intermetallics

52

First-principles calculation of structural energetics of Al–TM (TM = Ti, Zr, Hf) intermetallics Original Research Article

53

First-principles calculation of structural stability of alkali-atom adsorbed metal surfaces

54

First-principles calculation of superconductivity in hole-doped LiBC: Through partial substitution of B or C atoms

55

First-Principles Calculation of the Air–Water Second Virial Coefficient

56

First-principles calculation of the dynamical and thermodynamic properties of LaNi5

57

First-principles calculation of the electric field gradient and magnetic hyperfine field in rare-earth metals (Gd to Lu) and dilute alloys with Cd

58

First-principles calculation of the electronic structure and energy loss near edge spectra of chiral carbon nanotubes

59

First-principles calculation of the electronic structure of HfTe5

60

First-principles calculation of the electronic structure of the stoichiometric pyrite FeS2(1 0 0) surface (No. 03-11)

61

First-principles calculation of the KLL Auger transition energy in 3d transition metals

62

First-principles calculation of X-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code Original Research Article

63

First-principles calculation on adhesions of Ni/Al2O3 and Ni/ZrO2 interfaces

64

First-principles calculation on diffusion of Si adatoms on H/Si(001)-(2×1) surface

65

First-principles calculation on free energy of precipitate nucleation

66

First-principles calculation on free energy of precipitate nucleation

67

First-principles calculation on phase stability and metallization in GeH4 under pressure

68

First-principles calculation on p-type conduction of (Sb, N) codoping in ZnO Original Research Article

69

First-principles calculation on the magnetic and electronic properties of iron sulfur compound

70

First-principles calculations and phenomenological modeling of lattice misfit in Ni-base superalloys

71

First-principles calculations and thermodynamic modeling of Cs–In system

72

First-principles calculations and thermodynamic modeling of Cs–In system

73

First-principles calculations and thermodynamic modeling of the Al–Pt binary system

74

First-principles calculations and thermodynamic modeling of the Ni–Mo system

75

First-principles calculations and thermodynamic modeling of the Ni–Mo system

76

First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system

77

First-principles calculations and thermodynamic modeling of the Sn−Sr and Mg−Sn−Sr systems

78

First-principles calculations and thermodynamic modeling of the V–Zr system

79

First-principles calculations and thermodynamic re-modeling of the Hf–W system

80

First-principles calculations as a tool for structure validation in electron crystallography

81

First-principles calculations assisted thermodynamic assessment of the Pt–Ga–Ge ternary system

82

First-principles calculations assisted thermodynamic assessment of the Pt–Ga–Ge ternary system

83

First-principles calculations for geometrical structures and electronic properties of Si-doped TiO2

84

First-principles calculations for Li insertion into InSb

85

First-principles calculations for point-defect energies in metals and phase diagrams of binary alloys

86

First-principles calculations for point-defect energies in metals and phase diagrams of binary alloys

87

First-principles calculations for SrTiO3(1 0 0) surface structure

88

First-principles calculations for stability of atomic structures of Al-rich AlX (X=Sc–Zn) alloys, including AlMn quasicrystal: I. Solution energies of X in Al

89

First-principles calculations for stability of atomic structures of Al-rich AlX (X=Sc–Zn) alloys, including AlMn quasicrystal: II. Medium-ranged interactions of X pairs in Al

90

First-principles calculations for structural phase transition of LixFeS2 Original Research Article

91

First-principles calculations for VxOy grown on Pd(1 1 1)

92

First-principles calculations for VxOy grown on Pd(1 1 1)

93

First-principles calculations in processing of nuclear resonance spectra

94

First-principles calculations of 4f–5d optical absorption spectra in BaMgAl10O17:Eu

95

First-principles calculations of a corrugated anatase TiO2 surface

96

First-principles calculations of Ag addition on the diffusion mechanisms of Cu–Fe alloys

97

First-principles calculations of ammonia decomposition on Ni(110) surface

98

First-principles calculations of ammonia decomposition on Ni(110) surface

99

First–Principles Calculations of Band Offsets in GaAs/AlAs System

100

First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties

101

First-principles calculations of C diffusion through the surface and subsurface of Ag/Ni(1 0 0) and reconstructed Ag/Ni(1 0 0)

102

First-principles calculations of Cd1−xZnxS doped with alkaline earth metals for photocatalytic hydrogen generation

103

First-principles calculations of contact effect on quantum transport in carbon nanotubes

104

First-principles calculations of elastic and thermodynamic properties of the four main intermetallic phases in Al–Zn–Mg–Cu alloys

105

First-principles calculations of electronic and magnetic properties of carbon doped TiO2 clusters

106

First-principles calculations of electronic and optical properties of lead-free KTa1−xNbxO3 under high pressure

107

First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center

108

First-principles calculations of electronic structures and optical properties of group-IIIA elements doped wurtzite CdS

109

First-principles calculations of electronic, optical and elastic properties of Ba2MgWO6 double perovskite Original Research Article

110

First-principles calculations of electronic, optical and elastic properties of ZnAl2S4 and ZnGa2O4 Original Research Article

111

First-principles calculations of energetics of sigma phase formation and thermodynamic modelling in the Cr–Fe–W system

112

First-principles calculations of energies of impurities and doping effects at grain boundaries in nickel

113

First-principles calculations of energies of impurities and doping effects at grain boundaries in nickel

114

First-principles calculations of equilibrium Mg isotope fractionations between garnet, clinopyroxene, orthopyroxene, and olivine: Implications for Mg isotope thermometry

115

First-principles calculations of ethanethiol adsorption and decomposition on GaN (0 0 0 1) surface

116

First-principles calculations of finite-temperature elastic properties of Ti2AlX (X = C or N)

117

First-principles calculations of finite-temperature thermodynamic properties of binary solid solutions in the Al–Cu–Mg system

118

First-principles calculations of Ga adatom structures for Ge(111) and Si(111) surfaces

119

First-principles calculations of generalized stacking fault energy in Mg alloys with Sn, Pb and Sn+Pb dopings

120

First-principles calculations of ground-state and high-pressure phase of magnesium telluride

121

First-principles calculations of half-metallic zinc-blende type superlattices

122

First-principles calculations of hydrogen molecule adsorption on Ti (0 0 0 1)-(2 × 1) surface

123

First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model Original Research Article

124

First-principles calculations of LaNi4Al–H solid solution and hydrides

125

First-principles calculations of LaNi4Al–H solid solution and hydrides Original Research Article

126

First-principles calculations of magnetic, electronic and optical properties of binary GaN and ternary CrGaN, CuGaN

127

First-principles calculations of mechanical and thermodynamic properties of the Laves C15-Mg2RE (RE = La, Ce, Pr, Nd, Pm, Sm, Gd)

128

First-principles calculations of mechanical and thermodynamic properties of YAlO3

129

First-principles calculations of MnB4, TcB4, and ReB4 with the MnB4-type structure

130

First-principles calculations of N2O adsorption and decomposition on GaN (0 0 0 1) surface

131

First-principles calculations of optical absorption spectra of atoms in the vacuum and crystals

132

First-principles calculations of optical properties of Titanium nanochains

133

First-principles calculations of oxygen vacancies and cerium substitution in lutetium pyrosilicate

134

First-principles calculations of parameters of electron-vibrational interaction and estimations of Jahn–Teller stabilization energy for Cr3+ ion in elpasolites

135

First-principles calculations of Pd-terminated symmetrical armchair graphene nanoribbons

136

First-principles calculations of phase stability in the Ti–Zr–Si ternary system

137

First-principles calculations of phase transition and bulk modulus of PtC

138

First-principles calculations of phase transition, elasticity, and thermodynamic properties for TiZr alloy

139

First-principles calculations of phonon and thermodynamic properties of Fe-Si compounds

140

First-principles calculations of positron lifetimes of lattice defects induced by hydrogen absorption

141

First-principles calculations of pressure-induced phase transformation in AlN and GaN

142

First-principles calculations of pure elements: Equations of state and elastic stiffness constants

143

First-principles calculations of second-order optical response functions in chalcopyrite semiconductors Original Research Article

144

First-principles calculations of step formation energies and step interactions on TiN(0 0 1)

145

First-principles calculations of structural and thermodynamic properties of Y 3Al5O12

146

First-principles calculations of structural energetics of Cu–TM (TM = Ti, Zr, Hf) intermetallics Original Research Article

147

First-principles calculations of structural properties and lattice dynamics in ZnSexTe1−x alloys

148

First-principles calculations of structural properties of GaN : V

149

First-principles calculations of structural, elastic and electronic properties of CsCaF3 compound

150

First-principles calculations of structural, elastic and electronic properties of Nb2SnC under pressure

151

First-principles calculations of structural, elastic and electronic properties of TaB2 with AlB2 structure under high pressure

152

First-principles calculations of structural, electronic and elastic properties of Ca2MgSi2O7

153

First-principles calculations of structural, electronic and optical properties of tetragonal SnO2 and SnO

154

First-principles calculations of structural, electronic, and elastic properties of MgZrSi2O7

155

First-principles calculations of structural, electronic, and optical absorption properties of CaCO3 Vaterite

156

First-principles calculations of structural, electronic, optical, elastic properties and microscopic crystal field effects in Rb2CrF6

157

First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compounds

158

First-principles calculations of the adsorption and dissociation of PH3 on Si(0 0 1)-(2×1)

159

First-principles calculations of the adsorption and dissociation of PH3 on Si(0 0 1)-(2×1)

160

First-principles calculations of the dielectric properties of perovskite-type materials

161

First-principles calculations of the elastic constants of Fe–Pt alloys

162

First-principles calculations of the elastic, and electronic properties of YFe2, NiFe2 and YNiFe4 intermetallic compounds

163

First-principles calculations of the elastic, phonon and thermodynamic properties of Al12Mg17 Original Research Article

164

First-principles calculations of the electronic structure and Mِssbauer parameters of Sb-doped

165

First-principles calculations of the electronic structure and optical properties of K1−xNaxTaO3 (x=0, 0.25, 0.5, 0.75, 1)

166

First-principles calculations of the electronic structure, phase transition and properties of ZrSiO4 polymorphs

167

First-principles calculations of the far-infrared absorption spectrum of 4′-dimethylamino-N-methyl-4-stilbazolium tosylate

168

First-principles calculations of the mechanical and electronic properties of Fe–W–C ternary compounds

169

First-principles calculations of the palladium(II) acetylacetonate crystal structure

170

First-principles calculations of the stability and incorporation of helium, xenon and krypton in uranium

171

First-principles calculations of the structural and elastic properties of OsSi2 at high pressure

172

First-principles calculations of the structural and elastic properties of β-FeSi2 at high-pressure

173

First-principles calculations of the structural and electronic properties of AIN, GaN, InN, AIGaN and InGaN

174

First-principles calculations of the structural and electronic properties of the cubic CaZrO3 (001) surfaces

175

First-principles calculations of the structural and electronic properties of the III-nitrides-based superlattices

176

First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM = Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods Original Research Article

177

First-principles calculations of the structural, electronic and elastic properties of ZnWO4 and CdWO4 single crystals at the ambient and elevated pressure

178

First-principles calculations of the structural, electronic and optical properties of CuGaS2 and AgGaS2

179

First-principles calculations of the thermal stability of Ti3SiC2(0001) surfaces

180

First-principles calculations of the thermodynamic mixing properties of arsenic incorporation into pyrite and marcasite

181

First-principles calculations of the V3+ absorption spectra in LiAlO2 and LiGaO2

182

First-principles calculations of the vacancy defects in BiOF as cathode materials for Li-ion batteries

183

First-principles calculations of the YBa2Cu3O7/PrBa2Cu3O7 interface Original Research Article

184

First-principles calculations of the Youngʹs modulus of double wall boron-nitride nanotubes

185

First-principles calculations of the Zn-Zr system

186

First-principles calculations of the Zn–Zr system Original Research Article

187

First-principles calculations of vacancy–solute element interactions in body-centered cubic iron Original Research Article

188

First-principles calculations of vibrational and thermodynamical properties of rare-earth diborides

189

First-principles calculations of water dissociation on the oxygen-deficient (010) surface of Fergusonite-type LaNbO4 crystal

190

First-principles calculations of zinc-blende GeC(0 0 1) surfaces

191

First-principles calculations of Zn substitutions in Cu6Sn5

192

First-principles calculations of β″-Mg5Si6/α-Al interfaces Original Research Article

193

First-principles calculations on Al/AlB2 interfaces

194

First-principles calculations on bcc–hcp transition of titanium

195

First-principles calculations on bcc–hcp transition of titanium

196

First-principles calculations on crystal structure and physical properties of rhenium dicarbide

197

First-principles calculations on elasticity of under pressure

198

First-principles calculations on finite temperature elastic properties of B2-AlRE (RE = Y, Tb, Pr, Nd, Dy) intermetallics

199

First-principles calculations on Hg-doped anatase TiO2 with and without O vacancy

200

First-principles calculations on LaAlO3 as the heterogeneous nucleus of austenite

201

First-principles calculations on mechanical and elastic properties of 2H- and 3R-WS2 under pressure

202

First-principles calculations on Mg/Al2CO interfaces

203

First-principles calculations on Mg/Al4C3 interfaces

204

First-principles calculations on phase transition and elasticity of CdO under pressure

205

First-principles calculations on photocatalytic activity of ZnWO4 doped with Lithium

206

First-principles calculations on structural, magnetic and electronic properties of oxygen doped BiF3

207

First-principles calculations on sulfur interacting with ternary Pd–Ag-transition metal alloy membrane alloys

208

First-principles calculations on surface hydroxyl impurities in BaF2

209

First-principles calculations on the crystal and electronic structures of LaNi4.5Al0.5H6−xHex (, 0.5 and 1)

210

First-principles calculations on the crystal, electronic structures and elastic properties of Ag-rich γ′ phase approximates in Al–Ag alloys

211

First-principles calculations on the curvature evolution and cross-linkage in carbon nitride

212

First-principles calculations on the electronic structure and cohesive properties of titanium stannides

213

First-principles calculations on the electronic structure of FeS

214

First-principles calculations on the electronic structure of TiCxN1−x, ZrxNb1−xC and HfCxN1−x alloys

215

First-principles calculations on the Jahn–Teller distortion in layered LiMnO2

216

First-principles calculations on the mechanical properties of niobium nitrides

217

First-principles calculations on the open end of single-walled AlN nanotubes

218

First-principles calculations on the pressure induced zircon-type to scheelite-type phase transition of CaCrO4

219

First-principles calculations on the role of CN precursors for the formation of fullerene-like carbon nitride

220

First-principles calculations on the structural evolution of solid fullerene-like CPx

221

First-principles calculations on TiO2 doped by N, Nd, and vacancy

222

First-principles calculations reveal the n-type doping difficulties of group IIIA elements in zinc blende ZnS

223

First-principles characterisation of new ternary heterodiamond BC2N phases

224

First-principles comparative study of the pressure-induced phase transition of NaSbO3 and NaBiO3

225

First-principles comparison of the cubic and tetragonal phases of

226

First-principles computation of mantle materials in crystalline and amorphous phases

227

First-principles computation of material properties: the ABINIT software project

228

First-principles computation of second-order elastic constants and equations of state for tetragonal BaTiO3

229

First-principles data for solid-solution strengthening of magnesium: From geometry and chemistry to properties Original Research Article

230

First-principles density functional theory study of phase transformations in NbCr2 and TaCr2 Original Research Article

231

First-principles density-functional calculations on the field emission properties of BN nanocones

232

First-principles derivation of reactive transport modeling parameters for particle tracking and PDE approaches

233

First-principles determination of possible geometries in cis-polyacetylene

234

First-principles determination of the absolute band-edge positions of BiOX (X = F, Cl, Br, I)

235

First-principles determination of the enthalpy of formation of Mn–Si phases

236

First-principles determination of the ground-state structure of Mg(BH4)2

237

First-principles DFT study of the structural, electronic and vibrational properties of azidopentazole

238

First-principles DFT + U studies of the atomic, electronic, and magnetic structure of α-MnO2 (cryptomelane)

239

First-principles elastic and bonding properties of barium chalcogenides

240

First-principles elastic constants and electronic structure of beryllium chalcogenides BeS, BeSe and BeTe

241

First-principles electronic structure of copper phthalocyanine (CuPc)

242

First-principles electronic structure of light-emitting and transport materials: Zinc(II)2-(2-hydroxyphenyl)benzothiazolate

243

First-principles electronic-structure calculations on the stability and oxygen conductivity in Ba0.5Sr0.5Co0.8Fe0.2O3−δ

244

First-principles energetics of hydrogen traps in α-Fe: Point defects Original Research Article

245

First-principles energy band calculation for CaBi2O4 with monoclinic structure

246

First-principles energy band calculation for undoped and N-doped InTaO4 with layered wolframite-type structure Original Research Article

247

First-principles energy band calculation for undoped and S-doped TiO2 with anatase structure Original Research Article

248

First-principles equation of state and phase stability of niobium pentoxide

249

First-principles evaluation of the effect of alloying elements on the lattice parameter of a 23Cr25NiWCuCo austenitic stainless steel to model solid solution hardening contribution to the creep strength

250

First-principles evaluations of dielectric constants for ultra-thin semiconducting films

251

First-principles FP-LAPW calculations and X-ray spectroscopy studies of the electronic structure of Zr3V3O and Zr3V3O0.6 oxides Original Research Article

252

First-principles generalized gradient approximation (GGA) + Ud + Up studies of electronic structures and optical properties in cubic HfO2

253

First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al

254

First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al Original Research Article

255

First-principles GW–BSE excitations in organic molecules

256

First-principles intermolecular binding energies in organic molecular crystals

257

First-principles investigation in the Raman and infrared spectra of sp3 carbon allotropes

258

First-principles investigation into structural and magnetic properties of binary graphite 3d-transition metal intercalated compounds (XC6; X = Cr, Mn, Fe) Original Research Article

259

First-principles investigation of adsorption of N2O on the anatase TiO2 (1 0 1) and the CO pre-adsorbed TiO2 surfaces

260

First-principles investigation of BNxP1−x, BNxAs1−x and BPxAs1−x ternary alloys

261

First-principles investigation of CO adsorption on Pt/Ge(0 0 1)-(4 × 2)

262

First-principles investigation of Co wires at Pt(1 1 1) step-edges

263

First-principles investigation of Cr doping effects on the structural, magnetic and electronic properties in

264

First-Principles Investigation of Density of States and Electron Density in Wurtzite In0.5 Ga0.5 N Alloys with GGA-PBEsol Method

265

First-principles investigation of dual substitutional impurity-induced electronic structural modulation of PbTe on cationic and anionic sites Original Research Article

266

First-principles investigation of elastic and thermodynamic properties of SiCN under pressure

267

First-principles investigation of electronic structure and transport properties of CoSb3 under different pressures

268

First-principles investigation of electronic structure and transport properties of the filled skutterudite LaFe4Sb12 under different pressures

269

First-principles investigation of electronic, mechanical and thermodynamic properties of L12 ordered Co3(M, W) (M = Al, Ge, Ga) phases Original Research Article

270

First-principles investigation of equilibrium isotopic fractionation of O- and Si-isotopes between refractory solids and gases in the solar nebula

271

First-principles investigation of functionalization-defects on silicon surfaces

272

First-principles investigation of H2O on HfO2 (1 1 0) surface

273

First-principles investigation of lattice constants and bowing parameter in ZnSxSe1−x alloys

274

First-principles investigation of Li ion diffusion in Li2FeSiO4

275

First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12

276

First-principles investigation of mechanical and thermodynamic properties of the rare earth intermetallic YbAl3 under pressure

277

First-principles investigation of mechanical, electronic and optical properties of Al3Sc intermetallic compound under pressure

278

First-principles investigation of Mg(AlH4)2 complex hydride

279

First-principles investigation of Mg2Ni phase and high/low temperature Mg2NiH4 complex hydrides Original Research Article

280

First-principles investigation of migration barriers and point defect complexes in B2–NiAl

281

First-principles investigation of pressure-induced changes in structural and electronic properties of Y 2C3 superconductor

282

First-principles investigation of R2O3(ZnO)3 (R=Al, Ga, and In) in homologous series of compounds

283

First-principles investigation of Sn1−xSix/Si(1 1 1) and Sn1−xPbx/Si(1 1 1) surfaces

284

First-principles investigation of structural and electronic properties of MgCu2 Laves phase under pressure

285

First-principles investigation of structural phase transitions and electronic properties of CuGaSe2 up to 100 GPa

286

First-principles investigation of structural stability, mechanical properties and electronic structure of Ru1−xRexB2 and Re1−xRuxB2 borides

287

First-principles investigation of structural, electronic and dynamical properties in ScAuSn alloy

288

First-principles investigation of the Al–Si–Sr ternary system: Ground state determination and mechanical properties

289

First-principles investigation of the binary intermetallics in Mg–Al–Sr alloy: Stability, elastic properties and electronic structure

290

First-principles investigation of the concentration-dependent phase transition of alloys

291

First-principles investigation of the effect of alloying elements Ti, V on grain boundary cohesion of FCC Fe

292

First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys Original Research Article

293

First-principles investigation of the elastic, electronic, and thermodynamic properties of a nitrogen-doped (Ti0.75W0.25)C solid solution

294

First-principles investigation of the electronic and lattice vibrational properties of Mg2C

295

First-principles investigation of the electronic and magnetic properties of ZnO nanosheet with intrinsic defects

296

First-principles investigation of the electronic properties of niobium and molybdenum mononitride surfaces

297

First-principles investigation of the electronic structure and magnetic properties of multiferroic PrMn2O5

298

First-principles investigation of the interaction between endohedral metallo [60] fullerene with glycine amino acid

299

First-principles investigation of the intrinsic defects in Ti3SiC2 Original Research Article

300

First-principles investigation of the mechanical, electronic and thermophysical properties of Q-phase in Al–Mg–Si–Cu alloys

301

First-principles investigation of the Ni–Fe–Al system

302

First-principles investigation of the Raman spectroscopy of perovskite-like crystal K3B6O10Cl

303

First-principles investigation of the structural and electronic properties of Cu6−xNixSn5 (x = 0, 1, 2) intermetallic compounds

304

First-principles investigation of the structural, electronic and elastic properties of MgxAl4−xSr (x = 0, 0.5, 1) phases

305

First-principles investigation of the structural, mechanical and electronic properties of the NbO-structured 3d, 4d and 5d transition metal nitrides

306

First-principles investigation of the structure and synergistic chemical bonding of Ag and Mg at the Al | Ω interface in a Al–Cu–Mg–Ag alloy Original Research Article

307

First-principles investigation of the surface structures of Cu(n, n−1, 0) (n=2, 3 and 4) stepped surfaces Original Research Article

308

First-principles investigation of the thermo-physical properties of Ca3Si4

309

First-principles investigation of thiophene adsorption on Ni13 and Zn@Ni12 nanoclusters

310

First-principles investigation on B/N co-doping of ultra small diameter metallic single-walled carbon nanotubes

311

First-principles investigation on diffusion and permeation behaviors of hydrogen isotopes in molybdenum

312

First-principles investigation on dissolution and diffusion of oxygen in tungsten

313

First-principles investigation on high-pressure structural evolution of MnTiO3

314

First-principles investigation on metal tantalum under conditions of electronic excitation

315

First-principles investigation on shear deformation of a TiAl/Ti3Al interface and effects of oxygen

316

First-principles Investigation on Solution Hardening of Interstitial Impurity Elements (O, N) in gamma-TiAl

317

First-principles investigation on the corrosion resistance of rare earth disilicates in water vapor

318

First-principles investigation on the elastic, magnetic and electronic properties of MFe3N (M = Fe, Ru, Os)

319

First-principles investigation on the electronic structures of intercalated fullerenes M3N@C80 (M = Sc, Y, and lanthanides)

320

First-principles investigation on the phase stability and chemical bonding of phase-change random alloys

321

First-principles investigation on the structural stability of methane and ethane clathrate hydrates

322

First-principles investigations of elastic, electronic and thermodynamic properties of Al12X (X = Mo, W and Re)

323

First-principles investigations of electronic and mechanical properties for stable Ge2Sb2Te5 with van der Waals corrections

324

First-principles investigations of GaAs(3 1 1)A surface reconstruction—failure of the electron counting model

325

First-principles investigations of iridium low index surfaces Original Research Article

326

First-principles investigations of low-coverage Ca-induced reconstructions on the Si(001) surface

327

First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions

328

First-principles investigations of the band structure and optical properties of -boron

329

First-principles investigations of the five-layer modulated martensitic structure in Ni2Mn(AlxGa1−x) alloys Original Research Article

330

First-principles investigations of the Ni3Sn alloy at steam reforming conditions

331

First-principles investigations of the physical properties of binary uranium silicide alloys

332

First-principles investigations of the stability and electronic structure of ZrV2Hx (x=0.5, 1, 2, 3, 4, 6 and 7) Original Research Article

333

First-principles investigations on and oxocarbons

334

First-principles investigations on elastic and thermodynamic properties of zirconium under pressure

335

First-principles investigations on elastic properties of - and - Ta4AlC3

336

First-principles investigations on electronic and elastic properties of YX (X = N, P, As and Sb) under high pressure

337

First-principles investigations on electronic, elastic and thermodynamic properties of ZrC and ZrN under high pressure

338

First-principles investigations on mechanical stability and elastic properties of hexagonal tungsten dinitride under pressure

339

First-principles investigations on Pb–Ba intermetallic compounds

340

First-principles investigations on phase stability and electronic structures of Yb1−xMxAl3 (M = Ho, Er and Tm) alloys

341

First-principles investigations on physical properties of NdN under high pressure Original Research Article

342

First-principles investigations on structural, elastic and electronic properties of SnO2 under pressure

343

First-principles investigations on structural, elastic, thermodynamic and electronic properties of Ni3X (X = Al, Ga and Ge) under pressure

344

First-principles investigations on the crystal, electronic structure and mechanical properties of AlCr2 compound at varying pressures

345

First-principles investigations on the electronic properties and stabilities of low-index surfaces of L12–Al3Sc intermetallic

346

First-principles lattice dynamical study of lanthanum nitride under pseudopotential approximation

347

First-principles lattice dynamical study of ScAs and ScSb at zero and high pressure

348

First-principles lattice dynamics and heat capacity of BiFeO3 Original Research Article

349

First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3

350

First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3

351

First-principles LDA + U calculations investigating the lattice contraction of face-centered cubic Pu hydrides

352

First-principles LDA+U study of magnetism in CuxIn1−xN

353

First-principles modeling of frost accumulation on fan-supplied tube-fin evaporators

354

First-principles modeling of He-clusters in UO2

355

First-principles modeling of high-k gate dielectric materials

356

First-principles modeling of metal layer adsorption on CaF2(1 1 1)

357

First-principles modeling of oligo(ethylene glycol)-terminated and amide group containing alkanethiolates

358

First-principles modeling of sulfate incorporation and 34S/32S isotopic fractionation in different calcium carbonates

359

First-principles molecular dynamics investigation of the atomic-scale energy transport: From heat conduction to thermal radiation

360

First-principles molecular dynamics modeling of the LiCl–KCl molten salt system

361

First-principles molecular dynamics of liquid rubidium at low density

362

First-principles molecular dynamics simulation of biased electrode/solution interface

363

First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon

364

First-principles molecular dynamics simulation of O2 reduction on ZrO2 image surface

365

First-principles molecular dynamics simulation of water dissociation on TiO2 (110)

366

First-principles molecular dynamics simulations of uranyl ion interaction at the water/rutile TiO2(110) interface

367

First-principles molecular dynamics simulations of uranyl ion interaction at the water/rutile TiO2(110) interface

368

First-principles molecular dynamics simulations to study the crystal-to-amorphous transition in the Mg–Zn system

369

First-principles molecular dynamics study of CO adsorption on the Si(001) surface

370

First-principles molecular dynamics study of stepwise hydrolysis reactions of Y3 + cations

371

First-principles molecular-dynamics calculations and STM observations of dissociative adsorption of Cl2 and F2 on Si(0 0 1) surface

372

First-principles multi-electron calculations for L2,3 ELNES/XANES of 3d transition metal monoxides

373

First-principles multi-electron calculations for L2,3 ELNES/XANES of 3d transition metal monoxides

374

First-principles multi-electron calculations for L2,3 ELNES/XANES of 3d transition metal monoxides

375

First-principles optical calculations of AsNMg3 and SbNMg3

376

First-principles optical properties of silicon and germanium nanowires

377

First-principles phase diagram calculations for the system NaCl–KCl: The role of excess vibrational entropy

378

First-principles phase stability calculations and estimation of finite temperature effects on pseudo-binary Mg6(PdxNi1−x) compounds

379

First-principles phase stability, magnetic properties and solubility in aluminum–rare-earth (Al–RE) alloys and compounds Original Research Article

380

First-principles phase transition and equation of state of titanium

381

First-principles phonon calculations of thermodynamic properties for ductile rare-earth intermetallic compounds

382

First-principles phonon calculations on the lattice dynamics and thermodynamics of rare-earth intermetallics TbCu and TbZn

383

First-principles prediction of ferroelastic phase transition in AlPO4

384

First-principles prediction of half-metallicity at the low index surfaces of rocksalt KS

385

First-principles prediction of partitioning of alloying elements between cementite and ferrite Original Research Article

386

First-principles prediction of the electronic and magnetic properties of nitrogen-doped ZnO nanosheets

387

First-principles prediction of the equation of state for TcC with rocksalt structure

388

First-principles prediction of the P-V-T equation of state of gold and the 660-km discontinuity in Earths mantle

389

First-principles prediction of the structural and electronic properties of GaxY1−xN compounds

390

First-principles prediction of the transition from graphdiyne to a superlattice of carbon nanotubes and graphene nanoribbons Original Research Article

391

First-principles prediction of yield stress for basal slip in Mg–Al alloys Original Research Article

392

First-principles prediction the effect of lattice deformation on thermoelectric properties of CuGaTe2

393

First-principles predictions of potential hydrogen storage materials: Novel sandwich-type ethylene dimetallocene complexes

394

First-principles predictions on transition from tetrahedron to octahedron, electronic structures and elastic properties of InAs Original Research Article

395

First-principles realization of a van der Waals–Maxwell theory for water

396

First-principles relativistic calculation for 4f–5d transition energy of Ce3+ in various fluoride hosts

397

First-principles rotation–vibration spectrum of water above dissociation

398

First-principles screening of PdCuAg ternary alloys as H2 purification membranes

399

First-principles simulation of phosphorus-selenium systems

400

First-principles simulation of the encapsulation of molecular hydrogen in C120 nanocapsules

401

First-principles simulation of the intracage oxidation of nitrite to nitrate sodalite

402

First-principles simulation of vitreous systems

403

First-principles simulations for structures and optical spectra of carbon cluster C8

404

First-principles simulations of dislocation cores

405

First-principles simulations of dislocation cores

406

First-principles simulations of H centers in CaF2

407

First-principles simulations of local structure contrast for liquid Ge1Sb2Te4, Ge2Sb2Te5, and Ge4Sb1Te5 alloys

408

First-principles simulations of plasticity in body-centered-cubic magnesium–lithium alloys

409

First-principles simulations of the electronic density of states for superionic Ag2CdI4 crystals

410

First-principles simulations on the aggregation of F centers in BaF2: R centers

411

First-principles statistical mechanics approach to step decoration at surfaces

412

First-principles structural determination of Si 001/–C H 2 2 chemisorbed surface

413

First-principles structural, electronic and vibrational properties of zinc-blende zirconium carbide

414

First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide

415

First-principles studies of adsorption of CO on the Na(100) surface

416

First-principles studies of Al–Ni intermetallic compounds

417

First-principles studies of carbon dioxide adsorption in cryptomelane/hollandite-type manganese dioxide

418

First-principles studies of defects, mechanical properties and electronic structure of Cr-based Laves phases

419

First-principles studies of H2S adsorption and dissociation on metal surfaces

420

First-principles studies of HF molecule adsorption on intrinsic graphene and Al-doped graphene

421

First-principles studies of hydrogen behavior interacting with oxygen-enriched nanostructured particles in the ODS steels

422

First-principles studies of interlayer exchange coupling in (Ga, Co)N-based diluted magnetic semiconductor multilayers

423

First-principles studies of lithium hydride series for hydrogen storage

424

First-principles studies of magnetic properties and electronic structure of EuC60

425

First-principles studies of Ni–Ta intermetallic compounds

426

First-principles studies of oxygen chemisorption on Co(0001)

427

First-principles studies of pressure dependence of elastic and electronic properties in filled tetrahedral semiconductors LiMgX (image, P, and As) Original Research Article

428

First-principles studies of solid molecular halogens under pressure: metallization pressures, Raman-active Ag modes and scaling relations

429

First-principles studies of structural stabilities and enthalpies of formation of refractory intermetallics: TM and TM3 (T = Ti, Zr, Hf; M = Ru, Rh, Pd, Os, Ir, Pt)

430

First-principles studies of structural, electronic and optical properties of AB2 (A = Si, Ge and B = O, S) nanotubes

431

First-principles studies of ternary site occupancy in the C15 NbCr2 Laves phase Original Research Article

432

First-principles studies of the electronic and elastic properties of metal nitrides XN (X = Sc, Ti, V, Cr, Zr, Nb)

433

First-principles studies of the electronic and elastic properties of Ti2GeC

434

First-principles studies of the oxygen adsorption on unreconstructed and reconstructed Ni(1 1 0) surfaces

435

First-principles studies of the structural, elastic, electronic and thermal properties of Ni3Nb

436

First-principles studies of the structural, elastic, electronic and thermal properties of Ni3Si

437

First-principles studies of the structural, electronic and optical properties of dinitrides CN2, SiN2 and GeN2

438

First-principles studies of the structure of sulfur on the Pd(1 1 1) surface

439

First-principles studies of the structures and properties of Al- and Ag-substituted Mg2Ni alloys and their hydrides

440

First-principles studies of typical long-period superstructures Al5Ti3, h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys

441

First-principles studies on alloying and simplified thermodynamic aqueous chemical stability of calcium-, zinc-, aluminum-, yttrium- and iron-doped magnesium alloys

442

First-principles studies on bonding mechanism at Ni/X bimetallic interfaces (X=Ta, W, Re and Ru)

443

First-principles studies on electronic transport properties of CdS nanoribbon based molecular device

444

First-principles studies on initial growth of Ni on MgO(0 0 1) surface

445

First-principles studies on lattice constants and local lattice distortions in solid solution aluminum alloys

446

First-principles studies on linear and nonlinear optical effects in Ln4GaSbS9 (Ln=Ce–Nd, Sm, Gd–Tm, Lu)

447

First-principles studies on the electronic and optical properties of CeCl3 and CeBr3

448

First-principles studies on the electronic and optical properties of CuAlSe2 and CuAl5Se8 Original Research Article

449

First-principles studies on the electronic structure of ScPd3

450

First-principles studies on the structural and electronic properties of Li-ion battery cathode material CuF2

451

First-principles studies on Ti3Si0.5Ge0.5C2 under pressure

452

First-principles studies: Thiolated Au2Cr and Au6Cr clusters

453

First-principles study for ferromagnetism of Cu-doped ZnO with carrier doping

454

First-principles study for molecular beam epitaxial growth of GaN(0 0 0 1)

455

First-principles study for the atomic structures and electronic properties of PbTiO3 oxygen-vacancies (0 0 1) surface

456

First-principles study of (2×1) and (2×2) phosphorus-rich InP(001) surfaces

457

First-principles study of (MgH2SiO4)• n (Mg2SiO4) hydrous olivine structures. I. Crystal structure modelling of hydrous olivine Hy-2 a (MgH2SiO4) • 3(Mg2SiO4)

458

First-principles study of (Ti5−xMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

459

First-principles study of a single C60 cluster adsorbed on KBr(1 0 0)

460

First-principles study of a single Ti atom adsorbed on silicon carbide nanotubes and the corresponding adsorption of hydrogen molecules to the Ti atom

461

First-principles study of adsorption and diffusion on Ge/Si(0 0 1)-(2 × 8) and Ge/Si(1 0 5)-(1 × 2) surfaces

462

First-principles study of adsorption of methyl, coadsorption of methyl and hydrogen, and methane dissociation on Ni(1 0 0)

463

First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface

464

First-principles study of alloying effect of transition metals on He in titanium ditritide

465

First-principles study of anhydrite, polyhalite and carnallite

466

First-principles study of arsenic impurity clusters in molecular beam epitaxy (MBE) grown HgCdTe

467

First-principles study of atomic hydrogen adsorption on Fe3O4(100)

468

First-principles study of atomic oxygen adsorption on boron-substituted graphite

469

First-principles study of atomic structures and electronic properties of ultrathin Bi films on Ge(111)

470

First-principles study of B2-like intermetallics LaMg and YMg

471

First-principles study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts

472

First-principles study of Bi and Sb intercalated graphene on SiC(0001) substrate

473

First-principles study of binary special quasirandom structures for the Al–Cu, Al–Si, Cu–Si, and Mg–Si systems

474

First-principles study of binary special quasirandom structures for the Al–Cu, Al–Si, Cu–Si, and Mg–Si systems

475

First-principles study of bonding, elasticity-relevant and acoustic properties of BaAlBO3F2 Original Research Article

476

First-principles study of boron, carbon and nitrogen adsorption on WC(1 0 0) surface

477

First-principles study of C chemisorption and diffusion on the surface and in the subsurfaces of Ni(1 1 1) during the growth of carbon nanofibers

478

First-principles study of carbon atoms adsorbed on MgO(100) related to graphene growth

479

First-principles study of carbon diffusion in bulk nickel during the growth of fishbone-type carbon nanofibers Original Research Article

480

First-principles study of chlorine atom diffusion on Si(1 1 1)–5 × 5 reconstructed surfaces

481

First-principles study of CO and NO adsorption on transition metals doped (8,0) boron nitride nanotube

482

First-principles study of cobalt silicide nanosheet and nanotubes: Stability and electronic properties

483

First-principles study of constitutional and thermal point defects in B2 PdIn

484

First-principles study of constitutional point defects in B2 NiAl using special quasirandom structures

485

First-principles study of constitutional point defects in B2 NiAl using special quasirandom structures Original Research Article

486

First-principles study of crystal structures of under pressure

487

First-principles study of cubane-type ZnO: Another ZnO polymorph

488

First-principles study of cubane-type ZnO: Another ZnO polymorph [Chem. Phys. Lett. 557 (2013) 102]

489

First-principles study of cubic AlxGa1−xN alloys

490

First-principles study of cubic BxGa1-xN alloys

491

First-principles study of Cu-doping and oxygen vacancy effects on TiO2 for water splitting

492

First-principles study of current–voltage characteristics of two-terminal carbon nanostructures

493

First-principles study of decomposition of NH3 on Ir(1 0 0)

494

First-principles study of diffusion of zinc vacancies and interstitials in ZnO

495

First-principles study of dopants and defects in S-doped ZnO and its effect on photocatalytic activity

496

First-principles study of doped Si and Ge nanowires

497

First-principles study of elastic properties in perovskite PbTiO3

498

First-principles study of electron doping and disorder effects on electronic and magnetic properties in Sr2−xNdxFeMoO6 double perovskites

499

First-principles study of electron transport in few-electron open quantum dots by the Hartree–Fock approach

500

First-principles study of electron transport in Si atom wires under finite bias voltage

501

First-principles study of electronic and dynamic properties of AgMg and AgZn

502

First-principles study of electronic and elastic properties of EuCd and GdCd

503

First-principles study of electronic and geometrical structures of semiconducting β-FeSi2 with doping

504

First-principles study of electronic and optical properties of Pbnm orthorhombic SrHfO3

505

First-Principles Study of Electronic and Structural Properties andExamining the Effect of Pressure on Energy Gap in InN Phases

506

First-principles study of electronic properties of F-terminated silicon nanoribbons

507

First-principles study of electronic structure and electron energy-loss-spectroscopy (EELS) of transition-metal aluminates as high-k gate dielectrics

508

First-principles study of electronic structure and ferromagnetism in Ti-doped ZnO Original Research Article

509

First-principles study of electronic structure and insulating properties of uranium and plutonium dioxides

510

First-principles study of electronic structure and magnetic properties of

511

First-principles study of electronic structure and metal–insulator transition of plutonium dihydride and trihydride

512

First-principles study of electronic structure and optical properties of (Zr–Al)-codoped ZnO

513

First-principles study of electronic structure and optical properties of barium strontium titanates (BaxSr1 xTiO3)

514

First-principles study of electronic structure of C60 crystal on Al2O3 layers

515

First-principles study of electronic structure of V 2AlC and V 2AlN

516

First-principles study of electronic structure, chemical bonding, and optical properties of cubic SrHfO3 Original Research Article

517

First-principles study of electronic structures of hexa- and dodecanuclear silver clusters coordinated with organic ligands

518

First-principles Study of Electronic Structures, Elastic Properties and Thermodynamics of the Binary Intermetallics in Mg–Zn–Re–Zr Alloy

519

First-principles study of fast Na diffusion in Na3P

520

First-principles study of Fe-based superconductors: A comparison of screened hybrid functional with gradient corrected functional

521

First-principles study of ferroelectric and nonlinear optical property in bismuth titanate

522

First-principles study of ferroelectric and piezoelectric properties of tetragonal SrTiO3 and BaTiO3 with in-plane compressive structures

523

First-principles study of Ge isotope fractionation during adsorption onto Fe(III)-oxyhydroxide surfaces

524

First-principles study of grain boundary embrittlement in Fe–Ni–S alloy

525

First-principles study of ground state properties of ZrH2

526

First-principles study of ground-state properties and high pressure behavior of ThO2

527

First-principles study of ground-state properties and phase stability of vanadium nitrides

528

First-principles study of ground-state properties and phase stability of vanadium nitrides

529

First-principles study of H2 adsorption and dissociation on Zr(0 0 0 1)

530

First-principles study of H2 adsorption on the pristine and oxidized (8,0) carbon nanotube

531

First-principles study of half-metallic properties for the Heusler alloys Sc2CrZ (Z = C, Si, Ge, Sn)

532

First-principles study of heavily B-doped silicon

533

First-principles study of helium trapping in cementite Fe3C

534

First-principles study of high-capacity hydrogen storage on graphene with Li atoms Original Research Article

535

First-principles study of high-pressure crystal structures and superconductivity of Li3Be alloy

536

First-principles study of high-pressure phase transformations in LaBi

537

First-principles study of hydrogen adsorption and permeation in reconstructed cubic erbium oxide surfaces

538

First-principles study of hydrogen diffusion in alpha Ti

539

First-principles study of hydrogen storage and diffusion in B2 FeTi alloy

540

First-principles study of hydrogen storage on Si atoms decorated C60

541

First-principles study of hydrogen storage on Ti (Sc)-decorated boron-carbon-nitride sheet

542

First-principles study of hydrogen storage on Ti-decorated B2C sheet

543

First-principles study of hydrogen vacancies in lithium amide doped with titanium and niobium

544

First-principles study of hydronitrogen compounds: Molecular crystalline NH4N3 and N2H5N3

545

First-principles study of InAs, InxGa1−xSb nanotubes and InAs/InxGa1−xSb nanotube superlattices

546

First-principles study of indium on silicon (1 0 0)—the structure, defects and interdiffusion

547

First-principles study of InP and GaP(0 0 1) surfaces

548

First-principles study of inter nitrogen interaction energy of Cu(1 0 0)–c(2×2)N surface

549

First-principles study of intergranular embrittlement induced by Te in the Ni Σ 5 grain boundary

550

First-principles study of intrinsic defect properties in hexagonal BN bilayer and monolayer

551

First-principles study of L12–Al3(Sc1−xTMx) alloys using special quasirandom structures

552

First-principles study of lattice stability of ReO3-type hypothetical TaO3

553

First-principles study of Li adsorption in a carbon nanotube-fullerene hybrid system Original Research Article

554

First-principles study of LiBaF3 crystals containing interstitial fluoride

555

First-principles study of LiBH4 nanoclusters interaction with models of porous carbon and silica scaffolds

556

First-principles study of lithium insertion into Si10H16 cluster

557

First-principles study of magnetic properties in V-doped GaN

558

First-principles study of magnetism driven by intrinsic defects in MgO

559

First-principles study of manganese adsorption on Si(1 0 0) surface

560

First-principles study of martensitic transformation of IrTi alloy

561

First-principles study of mechanical properties of one-dimensional carbon nanotube intramolecular junctions

562

First-principles study of metal–carbide/nitride adhesion: Al/VC vs. Al/VN Original Research Article

563

First-principles study of metallic iron interfaces

564

First-principles study of Ni/Ni3Al interface strengthening by alloying elements

565

First-principles study of NiAl microalloyed with Sc, Y, La and Nd

566

First-principles study of O2 adsorption on the LaFeO3 (0 1 0) surface

567

First-principles study of O2 adsorption on the α-U(001) surface Original Research Article

568

First-principles study of one and two-photon absorption of an artificial fluorescent protein chromophore by 5-hydroxytryptophan substitution

569

First-principles study of optical properties of SrZrO3 in cubic phase

570

First-principles study of oxidized Nb(1 0 0) surface structures

571

First-principles study of oxygen adsorption on Fe(1 1 0) surface

572

First-principles study of oxygen and aluminum defects in β-Si3N4: Compensation and charge trapping

573

First-principles study of oxygenated diamond (0 0 1) surfaces with and without hydrogen

574

First-principles study of Pd-decorated carbon nanotube for hydrogen storage

575

First-principles study of Pd–V surface alloys I. Electronic structure of clean surfaces

576

First-principles study of Pd–V surface alloys: II. Chemical reactivity

577

First-principles study of pentaerythritol tetranitrate single crystals under high pressure: Vibrational properties

578

First-principles study of phase transition and elastic properties of XBi (X = Ce, Pr) compounds

579

First-principles study of phase transition and structural properties of AlAs

580

First-principles study of phase transitions in antiferromagnetic (, Co and Ni)

581

First-principles study of phonons and intrinsic dielectric response of Ba(Ni1/3Ta2/3)O3

582

First-principles study of photoconductivity in BaTiO3 with oxygen vacancies

583

First-principles study of photoinduced electron-transfer dynamics in a Mg–porphyrin–quinone complex

584

First-principles study of point defects and Si site preference in Al3Ti

585

First-principles study of polar Al/TiN(1 1 1) interfaces Original Research Article

586

First-principles study of polymorphism in Ta4AlC3

587

First-principles study of pressure effects on and

588

First-principles study of protonic conduction in In-doped AZrO3 (A=Ca, Sr, Ba)

589

First-principles study of Pt-film stability on doped graphene sheets

590

First-principles study of quasi-one-dimensional β-Na0.33V2O5

591

First-principles study of quasiparticle energies of a bipolar molecule in a scanning tunneling microscope measurement

592

First-principles study of Raman intensities in semiconductor systems

593

First-principles study of repeated current switching in a bimolecular device

594

First-principles study of self-diffusion in hcp Mg and Zn

595

First-principles study of shear deformation in TiAl and Ti3Al

596

First-principles study of Si atoms adsorbed on ZnO (0001) surface and the effect on electronic and optical properties

597

First-principles study of Si(111)-In reconstruction

598

First-principles study of Si(111)-In reconstruction

599

First-principles study of side groups effects on the electronic transport in conjugated molecular device

600

First-principles study of single atom adsorption on capped single-walled carbon nanotubes

601

First-principles study of single-crystal uranium mono- and dinitride

602

First-principles study of single-layer C-terminated BN quantum dots

603

First-principles study of single-walled armchair Cx(BN)y nanotubes

604

First-principles study of site occupancy of dilute 3d, 4d and 5d transition metal solutes in L10 TiAl Original Research Article

605

First-principles study of small aluminum clusters: Oxygen adsorptions, oxidation and phase stability Original Research Article

606

First-principles study of small palladium clusters on NiAl(1 1 0) alloy surface

607

First-principles study of Sn adsorption on Ni(1 0 0), (1 1 0) and (1 1 1) surfaces

608

First-principles study of solid-solution hardening in steel alloys

609

First-principles study of solute–vacancy binding in magnesium Original Research Article

610

First-principles study of stacking fault energies in Mg-based binary alloys

611

First-principles study of strained 2D MoS2

612

First-principles study of strain-induced charge polarization in a molybdenum disulfide monolayer

613

First-principles study of structural and dynamical properties of As overlayers on InP(1 1 0)

614

First-principles study of structural and dynamical properties of α-Sn(0 0 1)-(2 × 1)

615

First-principles study of structural and elastic properties of MgSe under hydrostatic pressure

616

First-principles study of structural and elastic properties of Sc2AC (A=Al, Ga, In, Tl)

617

First-principles study of structural and electronic properties of C14-type Laves phase Al2Zr and Al2Hf

618

First-principles study of structural and mechanical properties of AgB2 and AuB2 compounds under pressure

619

First-principles study of structural and vibrational properties of crystalline silver azide under high pressure

620

First-principles study of structural stabilities and electronic characteristics of Mg–La intermetallic compounds

621

First-principles study of structural stabilities of AlH3 under high pressure Original Research Article

622

First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)

623

First-principles study of structural stabilities, electronic and elastic properties of BaF2 under high pressure

624

First-principles study of structural stability, elastic and dynamical properties of MnS

625

First-principles study of structural, dynamical, and dielectric properties of A-La2O3

626

First-principles study of structural, dynamical, and dielectric properties of κ-Al2O3

627

First-principles study of structural, elastic and electronic properties of thorium dicarbide (ThC2) polymorphs

628

First-principles study of structural, elastic, electronic and lattice dynamic properties of AsxPyN1−x−yB quaternary alloys

629

First-principles study of structural, elastic, electronic and optical properties of orthorhombic NaAlF4

630

First-principles study of structural, elastic, electronic and optical properties of SrMO3 (M=Ti and Sn)

631

First-principles study of structural, elastic, electronic, and optical properties of orthorhombic BiGaO3

632

First-principles study of structural, elastic, electronic, and thermal properties of LaAlO3 perovskite

633

First-principles study of structural, elastic, electronic, magnetic and thermoproperties of Ni2ZrX (X = Sn, Sb) Heusler alloys under pressure

634

First-principles study of structural, electronic and optical properties of orthorhombic

635

First-principles study of structural, electronic and thermodynamic properties of EuMg2 and EuMg2H6

636

First-principles study of structural, electronic and vibrational properties of aluminum-doped silica nanotubes

637

First-principles study of structural, electronic, and optical properties of

638

First-principles study of structural, electronic, and optical properties of the rutile TiO2(011)-2 × 1 surface

639

First-principles study of structural, electronic, optical and bonding properties of celestine, SrSO4

640

First-principles study of structure and properties of ω-Ti2Zr

641

First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase

642

First-principles study of substituents effect on molecular junctions: Towards molecular rectification

643

First-principles study of substitutional carbon pair and Stone–Wales defect complexes in boron nitride nanotubes

644

First-principles study of sulfur multi-absorption in nickel and its segregation to the Ni(100) and Ni(111) surfaces

645

First-principles study of sulfur overlayers on Pd(1 1 1) surface

646

First-principles study of sulfur passivation of GaP(001) surfaces at one-monolayer coverage

647

First-principles study of surface phonons on the AlN(1 1 0) surface

648

First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity

649

First-principles study of ternary bcc alloys using special quasi-random structures Original Research Article

650

First-principles study of tetragonal PbTiO3: Phonon and thermal expansion

651

First-principles study of the (0 0 1) surface of cubic SrZrO3

652

First-principles study of the (1 1 0) polar surface of cubic PbTiO3

653

First-principles study of the adsorption of atomic H on Ni (111), (100) and (110)

654

First-principles study of the adsorption of lysine on hydroxyapatite (1 0 0) surface

655

First-principles study of the Al(0 0 1)/Al3Ti(0 0 1) interfacial properties

656

First-principles study of the anisotropic thermal expansion of hcp metals Be and Y Original Research Article

657

First-principles study of the atomic oxygen adsorption on the (0 0 0 1) graphite surface and dissolution

658

First-principles study of the B- or N-doping effects on chemical bonding characteristics between magnesium and single-walled carbon nanotubes

659

First-principles study of the behavior of O, N and C impurities in vanadium solids

660

First-principles study of the binary Ni60Ta40 metallic glass: The atomic structure and elastic properties

661

First-principles study of the change in the electronic properties of NiF2 by the introduction of oxygen

662

First-principles study of the crystal and electronic structures of α-tetragonal boron

663

First-principles study of the crystal structures and electronic properties of LaNi4.5M0.5 (M = Al, Mn, Fe, Co)

664

First-principles study of the dielectric properties and infrared reflectance spectrum of

665

First-principles study of the difference in permittivity between Ba(Mg1 / 3Ta2 / 3)O3 and Ba(Mg1 / 3Nb2 / 3)O3

666

First-principles study of the dislocation core structures on basal plane in magnesium

667

First-principles study of the effect of BiGa heteroantisites in GaAs:Bi alloy

668

First-principles study of the effect of iron doping on the electronic and magnetic properties of TbMn2O5 Original Research Article

669

First-principles study of the elastic properties of and alloys

670

First-principles study of the electronic and magnetic properties of oxygen-deficient rutile TiO2(1 1 0) surface

671

First-principles study of the electronic and optical properties of the (Eu,N)-codoped anatase TiO2 photocatalyst

672

First-principles study of the electronic properties of A2B3 minerals, with A=Bi,Sb and B=S,Se

673

First-principles study of the electronic properties of transition metal nitride surfaces

674

First-principles study of the electronic structure and mechanical properties of CaMg2 Laves phase

675

First-principles study of the electronic structure and optical properties of UO2

676

First-principles study of the electronic structure of NaTaO3

677

First-principles study of the electronic structures of α-rhombohedral boron codoped with lithium and oxygen

678

First-principles study of the electronic transport properties of a C131 -based molecular junction

679

First-principles study of the electronic, optical and bonding properties in dolomite

680

First-principles study of the field-induced current-switch by dithiocarboxylate anchoring group in molecular junction

681

First-principles study of the F-terminated Boron Nitride nanoribbons

682

First-principles study of the geometrical and electronic structures of InnN2 (n = 1–10) clusters

683

First-principles study of the H and F centers in LiYF4 Original Research Article

684

First-principles study of the H2 splitting processes on pure and transition-metal-doped Al (111) surfaces

685

First-principles study of the hexahalogenotechnetate(IV) ions [X = Cl, Br]

686

First-principles study of the high-pressure behavior of solid 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane

687

First-principles study of the hydrogen absorption at Σ5 symmetrical tilt grain boundary in B2-TiFe alloy

688

First-principles study of the hydrogen adsorption and diffusion on ordered Ni3Fe(111) surface and in the bulk

689

First-principles study of the hydrogen doping influence on the geometric and electronic structures of N-doped TiO2

690

First-principles study of the ideal cleavage fracture of Cr2Nb microalloyed by X (Al, Ni, Co, Ti)

691

First-principles study of the ideal strength of Fe3C cementite

692

First-principles study of the incorporation and diffusion of helium in cubic zirconia

693

First-principles study of the influence of lattice misfit on the segregation behaviors of hydrogen and boron in the Ni–Ni3Al system Original Research Article

694

First-principles study of the interaction of oxygen with the SnO2(1 1 0) surface

695

First-principles study of the interaction of oxygen with the SnO2(1 1 0) surface

696

First-principles study of the magnetic properties of NpN, PuN and AmN

697

First-principles study of the mechanical properties and phase stability of TiO2

698

First-principles study of the mechanism of carbon deposition on Fe(111) surface and subsurface

699

First-principles study of the micro-arrangement of hydrogen atom and electronic properties of LaNi4.5Fe0.5H0.5

700

First-principles study of the normal state electronic properties of the Bi-2212 cuprate superconductor

701

First-principles study of the nucleation and stability of ordered precipitates in ternary Al–Sc–Li alloys Original Research Article

702

First-principles study of the optical properties of BeO in its ambient and high-pressure phases Original Research Article

703

First-principles study of the pressure-induced phase transition in CaTiO3

704

First-principles study of the pressure-induced rutile–CaCl2 phase transition in MgF2

705

First-principles study of the properties of Ni/Ni3Al interface doped with B or P

706

First-principles study of the relaxation and energy of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces

707

First-principles study of the size-dependent structural and electronic properties of thick-walled ZnO nanotubes

708

First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron

709

First-principles study of the stability and migration of Kr, I and Xe in ZrO2

710

First-principles study of the stability and the electronic structure of NiO/MgO interface

711

First-principles study of the stability of fission products in uranium monocarbide

712

First-principles study of the stability of NbC and NbN precipitates under coherency strains in α-iron

713

First-principles study of the structural and elastic properties of Cr2AlX (X=N, C) compounds

714

First-principles study of the structural and electronic properties of armchair silicene nanoribbons with vacancies

715

First-principles study of the structural and energetic properties of H atoms on a graphite (0 0 0 1) surface

716

First-principles study of the structural and energetic properties of H atoms on a graphite (0 0 0 1) surface

717

First-principles study of the structural, elastic and electronic properties of HfTaO3N

718

First-principles study of the structural, elastic, electronic, optical and thermodynamic properties of the cubic perovskite CsCdCl3 under high pressure

719

First-principles study of the structural, electronic and elastic properties of ternary Zr2AN (A = Ga, In and Tl)

720

First-principles study of the structural, electronic and elastic properties of W5Si3

721

First-principles study of the structural, electronic and optical properties of tetragonal LiIO3

722

First-principles study of the structural, electronic, and magnetic properties of InCCo3 and InNCo3

723

First-principles study of the structural, mechanical, magnetic, and electronic properties of Cr4AlN3 under pressure

724

First-principles study of the structural, vibrational, phonon and thermodynamic properties of transition metal carbides TMC (, Zr and Hf)

725

First-principles study of the switching characteristics of the phenoxynaphthacenequinone-based optical molecular switch with carbon nanotube electrodes

726

First-principles study of the tensile and fracture of the Al/TiN interface

727

First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys Original Research Article

728

First-principles study of the thermodynamic properties and electronic structure of compounds from Hf–Ni phase system

729

First-principles study of the water structure on flat and stepped gold surfaces

730

First-principles study of the water structure on flat and stepped gold surfaces

731

First-principles study of thermodynamic properties and solubility of aluminum-rare-earth intermetallics

732

First-principles study of Ti3AC2 (A = Si, Al) (0 0 1) surfaces Original Research Article

733

First-principles study of transition-metal atoms adsorption on GaN nanotube

734

First-principles study of UC2 and U2C3

735

First-principles study of vacancy formation and migration in clean and Re-doped γ′-Ni3Al Original Research Article

736

First-principles study of vacancy-induced ferromagnetism in nonmagnetic double perovskite Sr2AlTaO6

737

First-principles study of zinc-blende to rocksalt phase transition in BP and BAs

738

First-principles study of α-Pu2O3

739

First-principles study on absolute band edge positions for II–VI semiconductors at (1 1 0) surface

740

First-principles study on band structure and transport property of GaP nanoribbon

741

First-principles study on cerium ion behavior in irradiated cerium dioxide

742

First-principles study on current through a single π conjugate molecule for analysis of carrier injection through an organic/metal interface

743

First-principles study on dissolution and diffusion properties of hydrogen in molybdenum

744

First-principles study on doping and temperature dependence of thermoelectric property of Bi2S3 thermoelectric material

745

First-principles study on effects of mechanical deformation on outer surface reactivity of carbon nanotubes

746

First-principles study on electronic and magnetic properties of Cu-doped CdS

747

First-principles study on electronic and magnetic properties of twisted graphene nanoribbon and Mِbius strips

748

First-principles study on electronic and optical properties of transparent conducting oxide CuBO2

749

First-principles study on electronic structure and absorption spectra for the CaWO4 crystal with oxygen vacancy

750

First-principles study on electronic structure and optical properties of Ca4Bi6O13 crystal Original Research Article

751

First-principles study on electronic structure of LiFePO4

752

First-principles study on electronic structure of Sr2Bi2O5 crystal Original Research Article

753

First-principles study on electronic structures of BaWO4 crystals containing F-type color centers Original Research Article

754

First-principles study on exchange force image of NiO(0 0 1) surface using a ferromagnetic Fe probe

755

First-principles study on ferromagnetism in two-dimensional ZnO nanosheet

756

First-principles study on field evaporation of surface atoms from W(0 1 1) and Mo(0 1 1) surfaces

757

First-principles study on half-metallic properties of the CoMnZ (Z = S, Se, Te) half-Heusler compounds

758

First-principles study on hydrogen storage by graphitic carbon nitride nanotubes

759

First-principles study on incidence direction, individual site character, and atomic projection dependences of ELNES for perovskite compounds

760

First-principles study on incidence direction, individual site character, and atomic projection dependences of ELNES for perovskite compounds

761

First-principles study on iron-pnictide superconductors Ca(Fe1−xCox)2As2

762

First-principles study on lithium absorption in carbon nanotubes

763

First-principles study on mixed SimNn (m + n = 2–9) clusters

764

First-principles study on morphology and mechanical properties of single-walled carbon nanotube

765

First-principles study on piezoelectric and electro-optical properties of ZnX (X = O, S, Se, Te)

766

First-principles study on quantum-transport properties of single molecule depending on adsorption conditions Original Research Article

767

First-principles study on Si(−220)/6H–SiC(0001) interface

768

First-principles study on stability and electronic properties of W(001), W(110) and W(111) surfaces

769

First-principles study on stability of Li, Na and Ca in Lu2SiO5

770

First-principles study on stability, energy gaps, optical phonon and related parameters of In1−x−yAlxGayAs alloys

771

First-principles study on strontium titanate for visible light photocatalysis

772

First-principles study on structural properties and phase stability of III-phosphide (BP, GaP, AlP and InP)

773

First-principles study on structural, electronic and elastic properties of graphene-like hexagonal Ti2C monolayer

774

First-principles study on structural, electronic and magnetic properties of ZnO nanotube filled with Fe, Co and Ni nanowires

775

First-principles study on substituted doping of BN nanotubes by transition metals V, Cr and Mn

776

First-principles study on surface structural, magnetic and electronic properties of alloyed cementite with Co or Ni

777

First-principles study on the (0 0 1) surface of cubic PbZrO3 and PbTiO3

778

First-principles study on the (111) surface of half-metallic rocksalt VPo

779

First-principles study on the catalytic role of Ag in the oxygen adsorption of LaMnO3(0 0 1) surface

780

First-principles study on the crystal, electronic structure and mechanical properties of hexagonal Al3RE (RE = La, Ce, Pr, Nd, Sm, Gd) intermetallic compounds

781

First-principles study on the crystal, electronic structure and stability of LaNi5−xAlx (x = 0, 0.25, 0.5, 0.75 and 1) Original Research Article

782

First-principles study on the crystal, electronic structure and stability of LaNi5-xAlx (x = 0, 0.25, 0.5, 0.75 and 1)

783

First-principles study on the dehydrogenation properties and mechanism of Al-doped Mg2NiH4

784

First-principles study on the dilute Si in bcc Fe: Electronic and elastic properties up to 12.5 at.%Si

785

First-principles study on the effect of the interstitial oxygen ion on the spectral properties of PWO crystal and the origin of the green luminescence band

786

First-principles study on the effects of point vacancies on the spectral properties of

787

First-principles study on the elastic and electronic properties of hexagonal ε-Fe3N

788

First-principles study on the elastic properties of Sr–Ti–O ceramics

789

First-principles study on the electronic and optical properties of BiFeO3

790

First-principles study on the electronic structure and optical properties for SnO2 with oxygen vacancy

791

First-principles study on the electronic structure and transport properties of Mn3Cu4Bi4

792

First-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface

793

First-principles study on the electronic structures and absorption spectra for Th4+: PbWO4 crystal

794

First-principles study on the electronic structures and absorption spectra for the PbWO4 crystal with lead vacancy

795

First-principles study on the electronic structures of iron phthalocyanine monolayer

796

First-principles study on the formation energies of intrinsic defects in LiNbO3 Original Research Article

797

First-principles study on the geometries and electronic structures of clean and hydrogen-adsorbed NbC(1 1 1) surface

798

First-principles study on the geometries and electronic structures of clean and hydrogen-adsorbed NbC(1 1 1) surface

799

First-principles study on the half-metallicity of zinc-blende CrP(1 1 0) surface

800

First-principles study on the infrared spectra of ice nanotubes

801

First-principles study on the lattice dynamics of FeSb2

802

First-principles study on the magnetic properties of six potential half-metallic ferromagnets: Alkaline-earth (Ca, Sr) doped XC (X = Si, Ge, Sn)

803

First-principles study on the mechanical, electronic and magnetic properties of Fe3C

804

First-principles study on the mobility of screw dislocations in bcc iron Original Research Article

805

First-principles study on the optical properties of NaNO2 in the ferroelectric and paraelectric phase

806

First-principles study on the optical properties of SrHfO3 and SrTiO3

807

First-principles study on the origin of ferromagnetism in n-type Cu-doped ZnO

808

First-principles study on the stability and the electronic structure of low-index CdTe/CdSe interfaces

809

First-principles study on the strain effect of the Cu(0 0 1)-cð2 2ÞN self-organized structure

810

First-principles study on the structural and electronic properties of AlNCx nanosheet

811

First-principles study on the structural and electronic properties of graphene upon benzene and naphthalene adsorption

812

First-principles study on the structural stabilities, electronic and elastic properties for zirconium under pressure

813

First-principles study on the structural stabilities, electronic and elastic properties of Zr2Si alloy under pressure

814

First-principles study on the structural stability, electronic and magnetic properties of Fe2C

815

First-principles study on the structural, elastic, and electronic properties of γ-LiAlO2

816

First-principles study on the structural, mechanical and electronic properties of δ and γ″ phases in Inconel 718

817

First-principles study on the structure instability and electronic structure of cubic Ba0.5Sr0.5TiO3

818

First-principles study on the structure, elastic and electronic properties of hexagonal HfPtAl under pressure

819

First-principles study on the structure, electronic, and magnetic properties of Mn-doped (ZnS)12 clusters

820

First-principles study on the synergistic effects of Mo–C codoped anatase TiO2

821

First-principles study on the synergistic effects of Ti and F co-doping on the structure and dehydrogenation properties of NaBH4

822

First-principles study on the tendency to ferroelectricity of CaTiO3

823

First-principles study with charge effects of the incorporation of iodine in UO2

824

First-principles theoretical analysis of dopant adsorption and diffusion on surfaces of ZnSe nanocrystals

825

First-principles theoretical analysis of pure and hydrogenated crystalline carbon phases and nanostructures

826

First-principles theoretical studies of the structural, electronic and magnetic properties of Co{1010}-A

827

First-principles theoretical study of alkylthiolate adsorption on Au(1 1 1)

828

First-principles theory and microcalorimetry of CO adsorption on the {2 1 1} surfaces of Pt and Ni

829

First-principles theory for helium and xenon diffusion in uranium dioxide

830

First-principles theory of cation and intercalation ordering in LixCoO2

831

First-principles theory of multipolar order in actinide dioxides

832

First-principles thermal equation of state of tungsten carbide

833

First-principles thermodynamic description of hydrogen electroadsorption on the Pt(111) surface

834

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al

835

First-principles vibrational studies of pentaerythritol crystal under hydrostatic pressure

836

First-principles-based calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 subsolidus phase diagrams

837

First-principles-based kinetic Monte Carlo simulation of the selective hydrogenation of acetylene over Pd(111)

838

First-principles-based mesoscale modeling of the solute-induced stabilization of 〈1 0 0〉 tilt grain boundaries in an Al–Pb alloy Original Research Article

839

First-principles-based Monte Carlo methodology applied to O/Rh(100)

840

First-Principles-Based Monte Carlo Simulation of Ethylene Hydrogenation Kinetics on Pd

841

First-principles-based optimization of electronic structures for bimetallic nanoparticles

842

First-principles-based phase diagrams and thermodynamic properties of TCP phases in Re–X systems (X = Ta, V, W)

843

First-return integrals

844

First-rib exostosis bursa narendra

845

First-row transition metal complexes of 3-phenyl-4-hydroxycyclobut-3-ene-1,2-dione (phenylsquarate)

846

First-row transition metal complexes of a novel pentadentate amine/imine ligand containing a hexahydropyrimidine core

847

Firsts in cardiology: Milestones and vital discoveries

848

First-Semester Grades, Thought Modes, and Undergraduate Persistence

849

First-stage palliation for hypoplastic left heart syndrome in the twenty-first century

850

First-stage palliation of complex univentricular cardiac anomalies in older infants

851

First-time and repeat visitors to New Zealand

852

First-time detection of tuberculosis in goats by single intradermal tuberculin test in the northern part of Ethiopia

853

First-time DWI offenders are at risk of recidivating regardless of sanctions imposed

854

First-time mothersʹ perceptions of prenatal care services

855

first-time registration of ownership of land obtained through sale and purchase under the hand whose proof of ownership is lost

856

First-time remote sensing of NO2 vertical distributions in an urban street canyon using Topographic Target Light scattering Differential Optical Absorption Spectroscopy (ToTaL-DOAS)

857

First-trimester Combined Screening for Trisomies 21, 18, and 13 by Three Closed Chemiluminescence Immunoassay Analyzers (an Experiment on Iranian Pregnant Women)

858

First-trimester crown-rump-length (CRL) discrepancy: Much ado about nothing?

859

First-trimester diagnosis of placenta previa percreta by magnetic resonance imaging

860

First-trimester Doppler investigation of the uterine circulation

861

First-trimester Down syndrome screening: Free β-human chorionic gonadotropin and pregnancy-associated plasma protein A, ,

862

First-trimester fetal reduction to a singleton infant or twins: Outcome in relation to the final number and karyotyping before reduction by transabdominal chorionic villus sampling

863

First-trimester fetal sex prediction by deoxyribonucleic acid analysis of maternal peripheral blood, , ,

864

First-trimester growth restriction and fetal aneuploidy: The effect of type of aneuploidy and gestational age, ,

865

First-trimester maternal serum PAPP-A and free-beta subunit human chorionic gonadotropin concentrations and nuchal translucency are associated with obstetric complications: A population-based screening study (The FASTER Trial)

866

First-Trimester Mean Arterial Pressure and Risk of Preeclampsia

867

First-trimester multifetal pregnancy reduction: Acute and persistent psychologic reactions

868

First-trimester nuchal translucency and cardiac septal defects in fetuses with trisomy 21

869

First-trimester nuchal translucency, nasal bones, and trisomy 21 in selected and unselected populations

870

First-trimester prediction of growth discordance in dichorionic twin gestations

871

First-trimester screening for aneuploidy: Research or standard of care?

872

First-trimester screening for trisomy-21 using a simplified method to assess the presence or absence of the fetal nasal bone

873

First-trimester sex hormone binding globulin and subsequent gestational diabetes mellitus

874

First-trimester transabdominal fetal echocardiography

875

First-trimester transabdominal fetal echocardiography

876

First-trimester trophoblast cell model gene response to hypoxia

877

First-trimester versus term trophoblast cultures: Can we learn about implantation from both?

878

First-trimester villous placenta has high prorenin and active renin concentrations

879

FIRST-YEAR BIOMASS PRODUCTION AND SOIL IMPROVEMENT IN LEUCAENA AND ROBINIA STANDS UNDER DIFFERENT POLLARDING SYSTEMS

880

First-year dental students' motivation for choosing the dental profession: A questionnaire study of budding dentists in Central India

881

First-year growth response of four Populus trichocarpa × Populus deltoides clones to fertilizer placement and level

882

First-year medical student attitudes about general practice in China: a comparison between Chinese and international students

883

First-year outcomes of beating heart coronary artery bypass grafting using proximal mechanical connectors

884

First-year results of CABRI (Coronary Angioplasty versus Bypass Revascularisation Investigation)

885

Firt operation anatomic ucce and other predictor of potoperative viion after complex retinal detachment repair with vitrectomy and ilicone oil tamponade

886

Firthian Prosodic Appr oach:Evidence From Arabic

887

FIS Modulates the Kinetics of Successive Interactions of RNA Polymerase with the Core and Upstream Regions of the tyrT Promoter

888

Fis Targets Assembly of the Xis Nucleoprotein Filament to Promote Excisive Recombination by Phage Lambda

889

FISA-2009 Conference on Euratom Research and Training Activities: Nuclear Fission – Past, Present and Future (Generation-II, -III and -IV + Partitioning and Transmutation)

890

Fiscal adjustment and labor market dynamics in an open economy

891

Fiscal adjustment in EU countries: A balance sheet approach

892

Fiscal Allocation and Administrative Effectiveness of University Managers in Southern Nigeria

893

Fiscal and Monetary Policy Adjustment and Economic Freedom for Poverty Alleviation in Nigeria

894

Fiscal and Monetary Policy Interaction in Iran: A TVP-VARMA Model

895

Fiscal and monetary policy interactions: Empirical evidence and optimal policy using a structural New-Keynesian model

896

Fiscal and tax policy support for energy efficiency retrofit for existing residential buildings in Chinaʹs northern heating region

897

Fiscal Aspects of European Monetary Integration: Andrew Hughes Hallett, Michael Hutchinson, and Svend E. Hougaard Jensen (Eds.), Cambridge University Press, Cambridge, UK, 1999

898

Fiscal Capacity, Fiscal Effort and Fiscal Performance of State Governments in Peninsular Malaysia: The Case of Land Tax

899

Fiscal centralization and the form of corruption in China1001-1009

900

Fiscal competition and European Union: contrasting perspectives

901

Fiscal Competition and Federalism in Europe

902

Fiscal competition and regional differentiation

903

Fiscal competition in space and time

904

Fiscal consequences of armed conflict and terrorism in low- and middle-income countries

905

Fiscal conservatism versus local paternalism: divergent experiences of public housing decline in rural areas of England during the 1980s

906

Fiscal consolidation under fixed exchange rates

907

Fiscal Constitutions

908

Fiscal constraints and the speed of transition

909

Fiscal decentralization and centralization under a majority rule: A normative analysis

910

Fiscal Decentralization and Economic Growth in Iran

911

Fiscal Decentralization and Economic Growth in South Asian Countries

912

Fiscal Decentralization and Economic Growth in the United States

913

Fiscal decentralization and economic growth reconsidered

914

Fiscal Decentralization and Economic Growth: A Cross-Country Study

915

Fiscal Decentralization and Economic Growth: A Nonlinear Model for Provinces of Iran

916

Fiscal decentralization and local expenditure policy in China

917

Fiscal decentralization and political centralization in China: Implications for growth and inequality

918

Fiscal Decentralization and Public Education Provision in China

919

Fiscal decentralization and the development of the tobacco industry in Chi

920

Fiscal decentralization contributes to economic growth: evidence from state-level cross-section data for the United States

921

Fiscal decentralization, central bank independence and inflation: a panel investigation

922

Fiscal decentralization, central bank independence, and inflation

923

Fiscal decentralization, revenue and expenditure assignments, and growth in China

924

Fiscal deficits and inflation

925

Fiscal deficits and inflation$

926

Fiscal Determinants of Central Bank Credibility: Evidence on Inflation- Targeting Economies

927

Fiscal discipline and the choice of a nominal anchor in stabilization

928

Fiscal discipline and the choice of exchange rate regime

929

Fiscal Dominance and Money Growth in Italy: The Long Record

930

Fiscal Efficiency of Malaysian State Governments: Effects of Inter-governmental Grants

931

Fiscal expansion, monetary policy, interest rate risk premia, and wage reactions

932

FISCAL FEDERALISM AND GOVERNMENT IN TRANSITION ECONOMIES: THE CASE OF MOLDOVA

933

Fiscal federalism and incentives in a Russian region

934

Fiscal federalism and interstate risk sharing: empirical evidence from Germany

935

Fiscal Federalism and State-Local Finance: The Scandinavian Perspective: Jørn Rattsø (Ed.), Edward Elgar, Cheltenham, UK and Northampton, USA, 1998.

936

Fiscal federalism in rentier regions: Evidence from Russia

937

Fiscal Federalism Revisited

938

Fiscal flows in the United States and Canada: Lessons for monetary union in Europe

939

Fiscal hedging with nominal assets

940

Fiscal hedging with nominal assets

941

Fiscal illusion and the demand for government expenditures in the UK

942

Fiscal imbalances and the dynamics of currency crises

943

Fiscal imbalances, capital inflows, and the real exchange rate: The case of Turkey

944

Fiscal implications of AIDS in South Africa

945

Fiscal incentives to consumer innovation: the use of unleaded petrol in Europe

946

Fiscal instruments for sustainable maintenance of apartment housing in Korea

947

Fiscal lessons from the East Asian financial crisis

948

Fiscal News, State Budget Rules, and Tax-Exempt Bond Yields

949

Fiscal policies and the terms of trade in an endogenous growth model with overlapping generations

950

Fiscal policies in open cities with firms and households

951

Fiscal policies, capital formation, and capitalism

952

Fiscal policy and asset markets: A semiparametric analysis

953

Fiscal policy and fluctuations in a monetary model of growth

954

Fiscal policy and greenhouse gases: the case of the Netherlands

955

Fiscal policy and growth: Some Asian lessons for Asia

956

Fiscal policy and indeterminacy in models of endogenous growth

957

Fiscal policy and interest rates in the European community

958

Fiscal policy and optimal monetary rules in a non-Ricardian economy

959

Fiscal policy and political business cycles in the EU

960

Fiscal policy and politics: theory and evidence from Greece 1960–1997

961

Fiscal Policy and Poverty Reduction in Some Selected Sub-Saharan Africa Countries

962

Fiscal policy and private consumption in industrial and developing countries

963

Fiscal policy and public capital in interdependent economics

964

Fiscal policy and the labour market: An AGE analysis

965

Fiscal policy cycles and the exchange rate regime in developing countries

966

Fiscal policy events and interest rate swap spreads: Evidence from the EU

967

Fiscal policy in a simple two-country dynamic model

968

Fiscal policy in a stochastic model of endogenous growth

969

FISCAL POLICY IN AN ISLAMIC ECONOMY AND THE ROLE OF ZAKAT

970

Fiscal policy in EMU: simulating the operation of the Stability Pact

971

Fiscal policy in Sweden: effects of EMU criteria convergence

972

Fiscal policy in unionized labor markets

973

Fiscal policy rules for stabilisation and growth: A simulation analysis of deficit and expenditure targets in a monetary union

974

Fiscal policy rules in an overlapping generations model with endogenous labour supply

975

Fiscal policy rules in macroeconomic models: principles and practice

976

Fiscal Policy Uncertainty and Industrial Investment in Iran

977

Fiscal policy when monetary policy is tied to the mast

978

Fiscal policy, debt management and exchange rate credibility: Lessons from the recent Italian experience

979

Fiscal policy, expenditure composition, and growth in low-income countries

980

Fiscal policy, growth, and macroeconomic performance in a small open economy

981

Fiscal Policy, Institutions, and Economic Growth in Asian Countries: Evidence from Pedroni’s Cointegration Approach

982

Fiscal policy, interest rate shocks and prices

983

Fiscal policy, labor market structure and macroeconomic performance

984

Fiscal policy, monopolistic competition, and finite lives

985

Fiscal responsibility and the consideration of future consequences

986

Fiscal risk in a monetary union

987

Fiscal rules and countercyclical policy: Frank Ramsey meets Gramm–Rudman–Hollings

988

Fiscal shocks and their consequences

989

Fiscal sociology: Guest editorʹs introduction

990

Fiscal space and the World Bank/IMF: authorsʹ reply

991

Fiscal space: response from World Bank and IMF

992

Fiscal Spending and Crowding out Effect: A Comparison between Developed and Developing Countries

993

Fiscal spending shocks, endogenous government spending, and real business cycles

994

Fiscal stabilization policy in a monetary union with inflation targeting

995

Fiscal stabilizations: When do they work and why

996

Fiscal sustainability in the wake of the economic crisis in Korea

997

Fiscal Sustainability: An Empirical Investigation in Sarawak

998

Fiscal system analysis—concessionary systems

999

Fiscal systems and uneven regional development in China, 1978–1991

1000

Fiscal transparency, political parties, and debt in OECD countries

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