ليست عنوان مقالات لاتين First-principles calculations of the adsorption and dissociation of PH3 on Si(0 0 1)-(2×1) Fish Anisakidae Helminthes in KHuzestan Province, South West of Iran

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1

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

2

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

3

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

4

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

5

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

6

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

7

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

8

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

9

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

10

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

11

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

12

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

13

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

14

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

15

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

16

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

17

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

18

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

19

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

20

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

21

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

22

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

23

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

24

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

25

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

26

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

27

First-principles calculations of the Zn-Zr system

28

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

29

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

30

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

31

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

32

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

33

First-principles calculations of Zn substitutions in Cu6Sn5

34

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

35

First-principles calculations on Al/AlB2 interfaces

36

First-principles calculations on bcc–hcp transition of titanium

37

First-principles calculations on bcc–hcp transition of titanium

38

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

39

First-principles calculations on elasticity of under pressure

40

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

41

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

42

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

43

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

44

First-principles calculations on Mg/Al2CO interfaces

45

First-principles calculations on Mg/Al4C3 interfaces

46

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

47

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

48

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

49

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

50

First-principles calculations on surface hydroxyl impurities in BaF2

51

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

52

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

53

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

54

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

55

First-principles calculations on the electronic structure of FeS

56

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

57

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

58

First-principles calculations on the mechanical properties of niobium nitrides

59

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

60

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

61

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

62

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

63

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

64

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

65

First-principles characterisation of new ternary heterodiamond BC2N phases

66

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

67

First-principles comparison of the cubic and tetragonal phases of

68

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

69

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

70

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

71

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

72

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

73

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

74

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

75

First-principles determination of possible geometries in cis-polyacetylene

76

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

77

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

78

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

79

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

80

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

81

First-principles elastic and bonding properties of barium chalcogenides

82

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

83

First-principles electronic structure of copper phthalocyanine (CuPc)

84

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

85

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

86

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

87

First-principles energy band calculation for CaBi2O4 with monoclinic structure

88

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

89

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

90

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

91

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

92

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

93

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

94

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

95

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

96

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

97

First-principles GW–BSE excitations in organic molecules

98

First-principles intermolecular binding energies in organic molecular crystals

99

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

100

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

101

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

102

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

103

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

104

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

105

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

106

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

107

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

108

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

109

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

110

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

111

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

112

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

113

First-principles investigation of functionalization-defects on silicon surfaces

114

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

115

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

116

First-principles investigation of Li ion diffusion in Li2FeSiO4

117

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

118

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

119

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

120

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

121

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

122

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

123

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

124

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

125

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

126

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

127

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

128

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

129

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

130

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

131

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

132

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

133

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

134

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

135

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

136

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

137

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

138

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

139

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

140

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

141

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

142

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

143

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

144

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

145

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

146

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

147

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

148

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

149

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

150

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

151

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

152

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

153

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

154

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

155

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

156

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

157

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

158

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

159

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

160

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

161

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

162

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

163

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

164

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

165

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

166

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

167

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

168

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

169

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

170

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

171

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

172

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

173

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

174

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

175

First-principles investigations on and oxocarbons

176

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

177

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

178

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

179

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

180

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

181

First-principles investigations on Pb–Ba intermetallic compounds

182

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

183

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

184

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

185

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

186

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

187

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

188

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

189

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

190

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

191

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

192

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

193

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

194

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

195

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

196

First-principles modeling of He-clusters in UO2

197

First-principles modeling of high-k gate dielectric materials

198

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

199

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

200

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

201

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

202

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

203

First-principles molecular dynamics of liquid rubidium at low density

204

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

205

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

206

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

207

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

208

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

209

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

210

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

211

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

212

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

213

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

214

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

215

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

216

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

217

First-principles optical calculations of AsNMg3 and SbNMg3

218

First-principles optical properties of silicon and germanium nanowires

219

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

220

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

221

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

222

First-principles phase transition and equation of state of titanium

223

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

224

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

225

First-principles prediction of ferroelastic phase transition in AlPO4

226

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

227

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

228

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

229

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

230

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

231

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

232

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

233

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

234

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

235

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

236

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

237

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

238

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

239

First-principles rotation–vibration spectrum of water above dissociation

240

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

241

First-principles simulation of phosphorus-selenium systems

242

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

243

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

244

First-principles simulation of vitreous systems

245

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

246

First-principles simulations of dislocation cores

247

First-principles simulations of dislocation cores

248

First-principles simulations of H centers in CaF2

249

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

250

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

251

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

252

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

253

First-principles statistical mechanics approach to step decoration at surfaces

254

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

255

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

256

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

257

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

258

First-principles studies of Al–Ni intermetallic compounds

259

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

260

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

261

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

262

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

263

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

264

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

265

First-principles studies of lithium hydride series for hydrogen storage

266

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

267

First-principles studies of Ni–Ta intermetallic compounds

268

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

269

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

270

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

271

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)

272

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

273

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

274

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

275

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

276

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

277

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

278

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

279

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

280

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

281

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

282

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

283

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

284

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

285

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

286

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

287

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

288

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

289

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

290

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

291

First-principles studies on the electronic structure of ScPd3

292

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

293

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

294

First-principles studies: Thiolated Au2Cr and Au6Cr clusters

295

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

296

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

297

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

298

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

299

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

300

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

301

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

302

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

303

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

304

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

305

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

306

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

307

First-principles study of anhydrite, polyhalite and carnallite

308

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

309

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

310

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

311

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

312

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

313

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

314

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

315

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

316

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

317

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

318

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

319

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

320

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

321

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

322

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

323

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

324

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

325

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

326

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

327

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

328

First-principles study of crystal structures of under pressure

329

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

330

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

331

First-principles study of cubic AlxGa1−xN alloys

332

First-principles study of cubic BxGa1-xN alloys

333

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

334

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

335

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

336

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

337

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

338

First-principles study of doped Si and Ge nanowires

339

First-principles study of elastic properties in perovskite PbTiO3

340

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

341

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

342

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

343

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

344

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

345

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

346

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

347

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

348

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

349

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

350

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

351

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

352

First-principles study of electronic structure and magnetic properties of

353

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

354

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

355

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

356

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

357

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

358

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

359

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

360

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

361

First-principles study of fast Na diffusion in Na3P

362

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

363

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

364

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

365

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

366

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

367

First-principles study of ground state properties of ZrH2

368

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

369

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

370

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

371

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

372

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

373

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

374

First-principles study of heavily B-doped silicon

375

First-principles study of helium trapping in cementite Fe3C

376

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

377

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

378

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

379

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

380

First-principles study of hydrogen diffusion in alpha Ti

381

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

382

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

383

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

384

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

385

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

386

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

387

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

388

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

389

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

390

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

391

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

392

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

393

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

394

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

395

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

396

First-principles study of LiBaF3 crystals containing interstitial fluoride

397

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

398

First-principles study of lithium insertion into Si10H16 cluster

399

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

400

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

401

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

402

First-principles study of martensitic transformation of IrTi alloy

403

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

404

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

405

First-principles study of metallic iron interfaces

406

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

407

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

408

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

409

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

410

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

411

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

412

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

413

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

414

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

415

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

416

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

417

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

418

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

419

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

420

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

421

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

422

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

423

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

424

First-principles study of photoconductivity in BaTiO3 with oxygen vacancies

425

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

426

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

427

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

428

First-principles study of polymorphism in Ta4AlC3

429

First-principles study of pressure effects on and

430

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

431

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

432

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

433

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

434

First-principles study of Raman intensities in semiconductor systems

435

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

436

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

437

First-principles study of shear deformation in TiAl and Ti3Al

438

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

439

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

440

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

441

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

442

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

443

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

444

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

445

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

446

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

447

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

448

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

449

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

450

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

451

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

452

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

453

First-principles study of strained 2D MoS2

454

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

455

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

456

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

457

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

458

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

459

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

460

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

461

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

462

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

463

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

464

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

465

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

466

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

467

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

468

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

469

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

470

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

471

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

472

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

473

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

474

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

475

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

476

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

477

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

478

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

479

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

480

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

481

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

482

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

483

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

484

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

485

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

486

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

487

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

488

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

489

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

490

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

491

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

492

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

493

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

494

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

495

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

496

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

497

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

498

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

499

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

500

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

501

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

502

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

503

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

504

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

505

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

506

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

507

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

508

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

509

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

510

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

511

First-principles study of the elastic properties of and alloys

512

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

513

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

514

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

515

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

516

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

517

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

518

First-principles study of the electronic structure of NaTaO3

519

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

520

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

521

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

522

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

523

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

524

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

525

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

526

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

527

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

528

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

529

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

530

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

531

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

532

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

533

First-principles study of the ideal strength of Fe3C cementite

534

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

535

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

536

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

537

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

538

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

539

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

540

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

541

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

542

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

543

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

544

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

545

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

546

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

547

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

548

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

549

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

550

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

551

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

552

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

553

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

554

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

555

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

556

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

557

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

558

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

559

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

560

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

561

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

562

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

563

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

564

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

565

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

566

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

567

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

568

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

569

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

570

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

571

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

572

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

573

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

574

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

575

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

576

First-principles study of UC2 and U2C3

577

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

578

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

579

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

580

First-principles study of α-Pu2O3

581

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

582

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

583

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

584

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

585

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

586

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

587

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

588

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

589

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

590

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

591

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

592

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

593

First-principles study on electronic structure of LiFePO4

594

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

595

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

596

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

597

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

598

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

599

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

600

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

601

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

602

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

603

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

604

First-principles study on lithium absorption in carbon nanotubes

605

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

606

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

607

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

608

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

609

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

610

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

611

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

612

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

613

First-principles study on strontium titanate for visible light photocatalysis

614

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

615

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

616

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

617

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

618

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

619

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

620

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

621

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

622

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

623

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

624

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

625

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

626

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

627

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

628

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

629

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

630

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

631

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

632

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

633

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

634

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

635

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

636

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

637

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

638

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

639

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

640

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

641

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

642

First-principles study on the infrared spectra of ice nanotubes

643

First-principles study on the lattice dynamics of FeSb2

644

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

645

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

646

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

647

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

648

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

649

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

650

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

651

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

652

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

653

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

654

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

655

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

656

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

657

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

658

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

659

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

660

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

661

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

662

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

663

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

664

First-principles study on the tendency to ferroelectricity of CaTiO3

665

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

666

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

667

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

668

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

669

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

670

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

671

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

672

First-principles theory of cation and intercalation ordering in LixCoO2

673

First-principles theory of multipolar order in actinide dioxides

674

First-principles thermal equation of state of tungsten carbide

675

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

676

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

677

First-principles vibrational studies of pentaerythritol crystal under hydrostatic pressure

678

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

679

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

680

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

681

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

682

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

683

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

684

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

685

First-return integrals

686

First-rib exostosis bursa narendra

687

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

688

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

689

Firsts in cardiology: Milestones and vital discoveries

690

First-Semester Grades, Thought Modes, and Undergraduate Persistence

691

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

692

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

693

First-time and repeat visitors to New Zealand

694

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

695

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

696

First-time mothersʹ perceptions of prenatal care services

697

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

698

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

699

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

700

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

701

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

702

First-trimester Doppler investigation of the uterine circulation

703

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

704

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

705

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

706

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

707

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)

708

First-Trimester Mean Arterial Pressure and Risk of Preeclampsia

709

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

710

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

711

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

712

First-trimester prediction of growth discordance in dichorionic twin gestations

713

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

714

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

715

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

716

First-trimester transabdominal fetal echocardiography

717

First-trimester transabdominal fetal echocardiography

718

First-trimester trophoblast cell model gene response to hypoxia

719

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

720

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

721

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

722

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

723

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

724

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

725

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

726

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

727

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

728

Firthian Prosodic Appr oach:Evidence From Arabic

729

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

730

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

731

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

732

Fiscal adjustment and labor market dynamics in an open economy

733

Fiscal adjustment in EU countries: A balance sheet approach

734

Fiscal Allocation and Administrative Effectiveness of University Managers in Southern Nigeria

735

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

736

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

737

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

738

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

739

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

740

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

741

Fiscal centralization and the form of corruption in China1001-1009

742

Fiscal competition and European Union: contrasting perspectives

743

Fiscal Competition and Federalism in Europe

744

Fiscal competition and regional differentiation

745

Fiscal competition in space and time

746

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

747

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

748

Fiscal consolidation under fixed exchange rates

749

Fiscal Constitutions

750

Fiscal constraints and the speed of transition

751

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

752

Fiscal Decentralization and Economic Growth in Iran

753

Fiscal Decentralization and Economic Growth in South Asian Countries

754

Fiscal Decentralization and Economic Growth in the United States

755

Fiscal decentralization and economic growth reconsidered

756

Fiscal Decentralization and Economic Growth: A Cross-Country Study

757

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

758

Fiscal decentralization and local expenditure policy in China

759

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

760

Fiscal Decentralization and Public Education Provision in China

761

Fiscal decentralization and the development of the tobacco industry in Chi

762

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

763

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

764

Fiscal decentralization, central bank independence, and inflation

765

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

766

Fiscal deficits and inflation

767

Fiscal deficits and inflation$

768

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

769

Fiscal discipline and the choice of a nominal anchor in stabilization

770

Fiscal discipline and the choice of exchange rate regime

771

Fiscal Dominance and Money Growth in Italy: The Long Record

772

Fiscal Efficiency of Malaysian State Governments: Effects of Inter-governmental Grants

773

Fiscal expansion, monetary policy, interest rate risk premia, and wage reactions

774

FISCAL FEDERALISM AND GOVERNMENT IN TRANSITION ECONOMIES: THE CASE OF MOLDOVA

775

Fiscal federalism and incentives in a Russian region

776

Fiscal federalism and interstate risk sharing: empirical evidence from Germany

777

Fiscal Federalism and State-Local Finance: The Scandinavian Perspective: Jørn Rattsø (Ed.), Edward Elgar, Cheltenham, UK and Northampton, USA, 1998.

778

Fiscal federalism in rentier regions: Evidence from Russia

779

Fiscal Federalism Revisited

780

Fiscal flows in the United States and Canada: Lessons for monetary union in Europe

781

Fiscal hedging with nominal assets

782

Fiscal hedging with nominal assets

783

Fiscal illusion and the demand for government expenditures in the UK

784

Fiscal imbalances and the dynamics of currency crises

785

Fiscal imbalances, capital inflows, and the real exchange rate: The case of Turkey

786

Fiscal implications of AIDS in South Africa

787

Fiscal incentives to consumer innovation: the use of unleaded petrol in Europe

788

Fiscal instruments for sustainable maintenance of apartment housing in Korea

789

Fiscal lessons from the East Asian financial crisis

790

Fiscal News, State Budget Rules, and Tax-Exempt Bond Yields

791

Fiscal policies and the terms of trade in an endogenous growth model with overlapping generations

792

Fiscal policies in open cities with firms and households

793

Fiscal policies, capital formation, and capitalism

794

Fiscal policy and asset markets: A semiparametric analysis

795

Fiscal policy and fluctuations in a monetary model of growth

796

Fiscal policy and greenhouse gases: the case of the Netherlands

797

Fiscal policy and growth: Some Asian lessons for Asia

798

Fiscal policy and indeterminacy in models of endogenous growth

799

Fiscal policy and interest rates in the European community

800

Fiscal policy and optimal monetary rules in a non-Ricardian economy

801

Fiscal policy and political business cycles in the EU

802

Fiscal policy and politics: theory and evidence from Greece 1960–1997

803

Fiscal Policy and Poverty Reduction in Some Selected Sub-Saharan Africa Countries

804

Fiscal policy and private consumption in industrial and developing countries

805

Fiscal policy and public capital in interdependent economics

806

Fiscal policy and the labour market: An AGE analysis

807

Fiscal policy cycles and the exchange rate regime in developing countries

808

Fiscal policy events and interest rate swap spreads: Evidence from the EU

809

Fiscal policy in a simple two-country dynamic model

810

Fiscal policy in a stochastic model of endogenous growth

811

FISCAL POLICY IN AN ISLAMIC ECONOMY AND THE ROLE OF ZAKAT

812

Fiscal policy in EMU: simulating the operation of the Stability Pact

813

Fiscal policy in Sweden: effects of EMU criteria convergence

814

Fiscal policy in unionized labor markets

815

Fiscal policy rules for stabilisation and growth: A simulation analysis of deficit and expenditure targets in a monetary union

816

Fiscal policy rules in an overlapping generations model with endogenous labour supply

817

Fiscal policy rules in macroeconomic models: principles and practice

818

Fiscal Policy Uncertainty and Industrial Investment in Iran

819

Fiscal policy when monetary policy is tied to the mast

820

Fiscal policy, debt management and exchange rate credibility: Lessons from the recent Italian experience

821

Fiscal policy, expenditure composition, and growth in low-income countries

822

Fiscal policy, growth, and macroeconomic performance in a small open economy

823

Fiscal Policy, Institutions, and Economic Growth in Asian Countries: Evidence from Pedroni’s Cointegration Approach

824

Fiscal policy, interest rate shocks and prices

825

Fiscal policy, labor market structure and macroeconomic performance

826

Fiscal policy, monopolistic competition, and finite lives

827

Fiscal responsibility and the consideration of future consequences

828

Fiscal risk in a monetary union

829

Fiscal rules and countercyclical policy: Frank Ramsey meets Gramm–Rudman–Hollings

830

Fiscal shocks and their consequences

831

Fiscal sociology: Guest editorʹs introduction

832

Fiscal space and the World Bank/IMF: authorsʹ reply

833

Fiscal space: response from World Bank and IMF

834

Fiscal Spending and Crowding out Effect: A Comparison between Developed and Developing Countries

835

Fiscal spending shocks, endogenous government spending, and real business cycles

836

Fiscal stabilization policy in a monetary union with inflation targeting

837

Fiscal stabilizations: When do they work and why

838

Fiscal sustainability in the wake of the economic crisis in Korea

839

Fiscal Sustainability: An Empirical Investigation in Sarawak

840

Fiscal system analysis—concessionary systems

841

Fiscal systems and uneven regional development in China, 1978–1991

842

Fiscal transparency, political parties, and debt in OECD countries

843

Fiscal versus Monetary Dominance: Evidence from Iran

844

Fiscal Vulnerability and Transport Infrastructure Development in Nigeria

845

Fiscal year-end choice: determinants and dynamics

846

FISCALISM AS SPENDING AND MONETARY INTEGRATION

847

Fischer chromium carbene complexes as nucleophiles in palladium-catalyzed allylic substitution reactions

848

Fischer decomposition and special solutions for the parabolic Dirac operator

849

Fischer indole synthesis of the indoloquinoline alkaloid: cryptosanguinolentine

850

Fischer indolisation of 2,6-dialkyl and 2,4,6-trialkylphenylhydrazones of diketones and ketoesters

851

Fischer Matrices for Generalised Symmetric Groups—A Combinatorial Approach

852

FISCHER MATRICES OF DEMPWOLFF GROUP 25.GL(5; 2)

853

Fischer synthesis of isomeric thienopyrrole LHRH antagonists

854

Fischer Tropsch reaction from a mixture similar to biosyngas. Influence of promoters on surface and catalytic properties of Co/SiO2 catalysts

855

Fischer Tropsch synthesis from a simulated biosyngas feed over Co(x)/SiO2 catalysts: Effect of Co-loading Original Research Article

856

Fischer Tropsch synthesis over Co/SiO2 and Co-M (M: Ru, Re)/SiO2 catalysts prepared by a high-temperature super-critical drying method Original Research Article

857

Fischer−Tropsch synthesis: activity and selectivity for Group I alkali promoted iron-based catalysts Original Research Article

858

Fischerindoline, a pyrroloindole sesquiterpenoid isolated from Neosartorya pseudofischeri, with in vitro growth inhibitory activity in human cancer cell lines

859

FISCHERPLOTS: An Excel spreadsheet for computing Fischer plots of accommodation change in cyclic carbonate successions in both the time and depth domains

860

Fischerʹs base as a protecting group: protection and deprotection of 2-hydroxybenzaldehydes

861

Fischers base as an electron donor for new penta- and heptamethines

862

Fischer–Tropsch catalysis: The basis for an emerging industry with origins in the early 20th Century

863

Fischer–Tropsch catalyst testing in a continuous bench-scale coal gasification system

864

Fischer–Tropsch catalysts deposited with size-controlled Co3O4 nanocrystals: Effect of Co particle size on catalytic activity and stability Original Research Article

865

Fischer-Tropsch conversion of gas to liquid

866

Fischer–Tropsch diesel production in a well-to-wheel perspective: A carbon, energy flow and cost analysis

867

Fischer–Tropsch diesel production over calcium-promoted Co/alumina catalyst: Effect of reaction conditions

868

Fischer-Tropsch performance correlated to catalyst structure: Trends in activity and stability for a silica-supported cobalt catalyst Original Research Article

869

Fischer–Tropsch product as a co-feed for refinery hydrocracking unit

870

Fischer–Tropsch reactions and the environment Original Research Article

871

Fischer-Tropsch Results and Their Analysis for Reactor Synthesis

872

Fischer–Tropsch studies with cobalt–manganese oxide catalysts: Synthesis performance in a fixed bed reactor Original Research Article

873

Fischer–Tropsch study over impregnated silica-supported cobalt–iron nanocatalyst

874

Fischer–Tropsch synthesis and the generation of DME in situ

875

Fischer–Tropsch synthesis in a microstructured reactor

876

Fischer–Tropsch synthesis in milli-fixed bed reactor: Comparison with centimetric fixed bed and slurry stirred tank reactors

877

Fischer–Tropsch synthesis in milli-structured fixed-bed reactors: Experimental study and scale-up considerations

878

Fischer–Tropsch synthesis in slurry-phase reactors over Mn- and Zr-modified Co/SiO2 catalysts

879

Fischer–Tropsch synthesis in supercritical fluid: characteristics and application Original Research Article

880

Fischer–Tropsch synthesis of hydrocarbons over mesoporous Co/SBA-15 catalysts: the influence of metal loading, cobalt precursor, and promoters

881

Fischer–Tropsch synthesis on a Co/Al2O3 catalyst with CO2 containing syngas Original Research Article

882

Fischer–Tropsch synthesis on a model Co/SiO2 catalyst

883

Fischer—Tropsch synthesis on alumina-supported ruthenium catalysts I. Influence of K and Cl modifiers Original Research Article

884

Fischer-Tropsch synthesis on alumina-supported ruthenium catalysts II. Influence of morphological factors Original Research Article

885

Fischer–Tropsch synthesis on ceramic monolith-structured catalysts

886

Fischer–Tropsch synthesis on Co/ZnO catalyst—Effect of pretreatment procedure Original Research Article

887

Fischer–Tropsch synthesis on cobalt–manganese nanocatalyst: studies on rate equations and operation conditions

888

Fischer-Tropsch synthesis on iron catalyst promoted with HZSM-5 zeolite: Regeneration studies of catalyst

889

Fischer–Tropsch synthesis on mono- and bimetallic Co and Fe catalysts in fixed-bed and slurry reactors Original Research Article

890

Fischer–Tropsch synthesis on mono- and bimetallic Co and Fe catalysts supported on carbon nanotubes

891

Fischer–Tropsch synthesis on monolithic catalysts with oil circulation

892

Fischer–Tropsch synthesis on RuTi intermetallic compound catalyst Original Research Article

893

Fischer–Tropsch synthesis on sulphur poisoned Co/Al2O3 catalyst Original Research Article

894

Fischer–Tropsch synthesis over alumina-supported molybdenum carbide catalyst Original Research Article

895

Fischer–Tropsch synthesis over carbon nanotubes supported cobalt catalysts in a fixed bed reactor: Influence of acid treatment

896

Fischer–Tropsch synthesis over Co/montmorillonite—Insights into the role of interlayer exchangeable cations Original Research Article

897

Fischer–Tröpsch synthesis over Co/TiO2: Effect of ethanol addition

898

Fischer–Tropsch Synthesis over cobalt based catalyst supported on different mesoporous silica

899

Fischer–Tropsch synthesis over cobalt catalyst supported on carbon nanotubes in a slurry reactor Original Research Article

900

Fischer–Tropsch synthesis over cobalt dispersed on carbon nanotubes-based supports and activated carbon

901

Fischer-Tropsch synthesis over cobalt/montmorillonite promoted with different interlayer cations

902

Fischer–Tropsch synthesis over Co-loaded oxidized diamond catalyst

903

Fischer–Tropsch synthesis over Co–SiO2 catalysts prepared by the sol–gel method

904

Fischer–Tropsch synthesis over iron catalysts supported on carbon nanotubes Original Research Article

905

Fischer–Tropsch synthesis over LaFe1−xCoxO3 perovskites from a simulated biosyngas feed Original Research Article

906

Fischer–Tropsch synthesis over model iron catalysts supported on carbon spheres: The effect of iron precursor, support pretreatment, catalyst preparation method and promoters Original Research Article

907

Fischer–Tropsch synthesis over one eggshell-type Co/SiO2 catalyst in a slurry phase reactor Original Research Article

908

Fischer–Tropsch synthesis over precipitated iron catalysts supported on carbon

909

Fischer–Tropsch synthesis over Re-promoted Co supported on Al2O3, SiO2 and TiO2: Effect of water

910

Fischer–Tropsch synthesis over silica supported cobalt catalysts: mesoporous structure versus cobalt surface density Original Research Article

911

Fischer–Tropsch synthesis over TiO2 supported cobalt catalyst: Effect of TiO2 crystal phase and metal ion loading Original Research Article

912

Fischer–Tropsch synthesis over un-promoted and Re-promoted γ-Al2O3 supported cobalt catalysts with different pore sizes

913

Fischer–Tropsch synthesis over γ-alumina-supported cobalt catalysts: Effect of support variables

914

Fischer–Tropsch synthesis using Co/SiO2 catalysts prepared from mixed precursors and addition effect of noble metals

915

Fischer–Tropsch synthesis using H2/CO/CO2 syngas mixtures: A comparison of paraffin to olefin ratios for iron and cobalt based catalysts Original Research Article

916

Fischer–Tropsch synthesis using iron supported on potassic LTL zeolite and modified with Cs

917

Fischer–Tropsch synthesis using monolithic catalysts

918

Fischer–Tropsch Synthesis with Cu-Co Nanocatalysts Prepared Using Novel Inorganic Precursor Complex

919

Fischer–Tropsch synthesis with promoted iron catalyst: Reaction pathways for acetic acid, glycol, 2-ethoxyethanol and 1,2-diethoxyethane Original Research Article

920

Fischer–Tropsch synthesis XAFS: XAFS studies of the effect of water on a Pt-promoted Co/Al2O3 catalyst Original Research Article

921

Fischer–Tropsch synthesis. Conversion of alcohols over iron oxide and iron carbide catalysts Original Research Article

922

Fischer–Tropsch synthesis. Effect of alkali, bicarbonate and chloride addition on activity and selectivity

923

Fischer-Tropsch synthesis. Influence of the crystal size of iron active species on the activity and selectivity Original Research Article

924

Fischer–Tropsch synthesis: 14C labeled 1-alkene conversion using supercritical conditions with Co/A12O3

925

Fischer–Tropsch synthesis: A review of water effects on the performances of unsupported and supported Co catalysts Review Article

926

Fischer–Tropsch synthesis: accounting for chain-length related phenomena Original Research Article

927

Fischer–Tropsch synthesis: activation of low-alpha potassium promoted iron catalysts

928

Fischer–Tropsch synthesis: Activity of metallic phases of cobalt supported on silica

929

Fischer–Tropsch synthesis: An XAS/XRPD combined in situ study from catalyst activation to deactivation

930

Fischer–Tropsch synthesis: Attempt to tune FTS and WGS by alkali promoting of iron catalysts Original Research Article

931

Fischer-Tropsch Synthesis: Catalyst activation of low alpha iron catalyst

932

Fischer–Tropsch synthesis: characterization and catalytic properties of rhenium promoted cobalt alumina catalysts☆

933

Fischer–Tropsch synthesis: Cobalt particle size and support effects on intrinsic activity and product distribution

934

Fischer–Tropsch synthesis: Comparisons between Pt and Ag promoted Co/Al2O3 catalysts for reducibility, local atomic structure, catalytic activity, and oxidation–reduction (OR) cycles Original Research Article

935

Fischer–Tropsch synthesis: current mechanism and futuristic needs

936

Fischer–Tropsch synthesis: deactivation of noble metal-promoted Co/Al2O3 catalysts Original Research Article

937

Fischer–Tropsch synthesis: Deuterium labeled ethanol tracer studies on iron catalysts Original Research Article

938

Fischer–Tropsch synthesis: Development of kinetic expression for a sol–gel Fe–Ni/Al2O3 catalyst

939

Fischer–Tropsch synthesis: Effect of Pd, Pt, Re, and Ru noble metal promoters on the activity and selectivity of a 25%Co/Al2O3 catalyst Original Research Article

940

Fischer–Tropsch synthesis: Effect of promoter type on alumina-supported Mo carbide catalysts

941

Fischer–Tropsch synthesis: effect of small amounts of boron, ruthenium and rhenium on Co/TiO2 catalysts Original Research Article

942

Fischer–Tropsch synthesis: effect of water on Co/Al2O3 catalysts and XAFS characterization of reoxidation phenomena Original Research Article

943

Fischer–Tropsch synthesis: effect of water on the catalytic properties of a Co/SiO2 catalyst Original Research Article

944

Fischer–Tropsch synthesis: effect of water on the catalytic properties of a ruthenium promoted Co/TiO2 catalyst Original Research Article

945

Fischer–Tropsch synthesis: effect of water on the deactivation of Pt promoted Co/Al2O3 catalysts Original Research Article

946

Fischer–Tropsch synthesis: EXAFS study of Ru and Pt bimetallic Co based catalysts

947

Fischer–Tropsch synthesis: Group II alkali-earth metal promoted catalysts Original Research Article

948

Fischer–Tropsch synthesis: induction and steady-state activity of high-alpha potassium promoted iron catalysts Original Research Article

949

Fischer–Tropsch synthesis: Iron catalysts supported on N-doped carbon spheres prepared by chemical vapor deposition and hydrothermal approaches

950

Fischer–Tropsch synthesis: Metal–support interfacial contact governs oxygenates selectivity over CeO2 supported Pt–Co catalysts Original Research Article

951

Fischer–Tropsch synthesis: Mössbauer investigation of iron containing catalysts for hydrogenation of carbon dioxide

952

Fischer–Tropsch synthesis: product distribution, operating conditions, iron catalyst deactivation and catalyst speciation

953

Fischer–Tropsch Synthesis: Reaction mechanisms for iron catalysts

954

Fischer-Tropsch synthesis: Relations between structure of cobalt catalysts and their catalytic performance

955

Fischer-Tropsch synthesis: relationship between iron catalyst composition and process variables

956

Fischer–Tropsch synthesis: Studies effect of reduction variables on the performance of Fe–Ni–Co catalyst

957

Fischer–Tropsch synthesis: study of the promotion of Re on the reduction property of Co/Al2O3 catalysts by in situ EXAFS/XANES of Co K and Re LIII edges and XPS Original Research Article

958

Fischer–Tropsch synthesis: supercritical conversion using a Co/Al2O3 catalyst in a fixed bed reactor☆

959

Fischer–Tropsch synthesis: Support and cobalt cluster size effects on kinetics over Co/Al2O3 and Co/SiO2 catalysts

960

Fischer–Tropsch synthesis: support, loading, and promoter effects on the reducibility of cobalt catalysts Original Research Article

961

Fischer–Tropsch synthesis: Temperature programmed EXAFS/XANES investigation of the influence of support type, cobalt loading, and noble metal promoter addition to the reduction behavior of cobalt oxide particles Original Research Article

962

Fischer–Tropsch synthesis: the influence of various cobalt compounds applied in the preparation of supported cobalt catalysts on their performance Original Research Article

963

Fischer–Tropsch synthesis: The paraffin to olefin ratio as a function of carbon number

964

Fischer–Tropsch synthesis: Water effects on Co supported on narrow and wide-pore silica Original Research Article

965

Fischer–Tropsch technology — from active site to commercial process Original Research Article

966

Fischer–Tropsch, organometallics, and other friends

967

Fischer–Tropsch: a futuristic view

968

Fischer–Tropsch-synthesis with nitrogen-rich syngas: Fundamentals and reactor design aspects Original Research Article

969

Fischer-type alkyl(hydrazino)carbene complexes: new synthetic potential in comparison with aminocarbene complexes

970

Fisetin induces apoptosis in Huh-7 cells via downregulation of BIRC8 and Bcl2L2

971

Fisetin prevents fluoride- and dexamethasone-induced oxidative damage in osteoblast and hippocampal cells

972

Fisetin Protects DNA Against Oxidative Damage and Its Possible Mechanism

973

Fisetin regulates obesity by targeting mTORC1 signaling

974

Fisetin, a novel flavonol attenuates benzo(a)pyrene-induced lung carcinogenesis in Swiss albino mice

975

Fisetin, a tetra hydroxy flavone recuperates antioxidant status and protects hepatocellular ultrastructure from hyperglycemia mediated oxidative stress in streptozotocin induced experimental diabetes in rats

976

Fisetin-metformin co-loaded in mesoporous silica nanoparticles (MSNs) inhibited triple negative breast cancer proliferation

977

978

Fish (Oncorhynchus mykiss) spermatozoa cryoprotectant-free vitrification: Stability of mitochondrion as criterion of effectiveness

979

Fish (Pisces) in the Malay Proverbs: Semantic Inquisitive Analysis

980

Fish age analysis and classification with kernel methods

981

FISH Analysis for del6q21 and del17p13 in B-cell Chronic Lymphocytic Leukemia in Iranians

982

Fish analysis of a derivative chromosome 3 in a tumorigenic keratinocyte line reveals rearrangements between chromosomes 3, 13, and 21, including ETS-2 oncogene from 21q–22

983

FISH Analysis of an AML-M5a with Segmental Rearrangements Involving 11q23-MLL Region

984

FISH analysis of replication and transcription of chromosome X loci: new approach for genetic analysis of Rett syndrome

985

Fish analysis of the CDKN2/p16 gene in oral squamous cell carcinoma (OSCC)

986

Fish and ancient lakes in the Dead Sea Rift: The use of fish remains to reconstruct the ichthyofauna of paleo-Lake Hula

987

Fish and cardiovascular disease

988

Fish and CGH studies of gene rearrangement and amplification in drug resistance

989

Fish and chips: Cardiac gene expression profiling in the anoxia tolerant epaulette shark

990

Fish and chips: Quantitative Fish Dynamics, by T.J. Quinn, II and R.B. Deriso

991

Fish and Egg Specific Immunoglobin E in Multiple Sclerosis Patients

992

Fish and Egg white Diet In Non-Dialyzing In-Patients with Moderate Chronic Renal Failure

993

Fish and fishery products: Composition, nutritive properties and stability: Edited by A. Ruiter. CAB, 1995. ISBN 0 85198 927 6. xi + 187 pp. £55.00

994

Fish and food safety: Determination of formaldehyde in 12 fish species by SPME extraction and GC–MS analysis

995

Fish and macro-crustacean communities and their dynamics in the Severn Estuary

996

Fish and molecular analyses of chromosomal markers bearing gene amplifications in adipose tissue tumors

997

Fish and N-3 fatty acids for the prevention and treatment of coronary heart disease: nutrition is not pharmacology

998

Fish and shellfish as dietary sources of methylmercury and the ω-3 fatty acids, eicosahexaenoic acid and docosahexaenoic acid: risks and benefits

999

Fish and tetrapod trace fossils from the Upper Carboniferous of Puertollano, Spain

1000

Fish Anisakidae Helminthes in KHuzestan Province, South West of Iran

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