ليست عنوان مقالات لاتين First total synthesis of tripdiolide First-principles study of the electronic and magnetic properties of oxygen-deficient rutile TiO2(1 1 0) surface

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1

First total synthesis of tripdiolide

2

First total synthesis of tuberonic acid

3

First total synthesis of two new diglycosides, neohancosides A and B, from Cynanchum hancockianum

4

First total synthesis of valeriananoid A

5

First total synthesis of verbalactone, a macrocyclic dilactone isolated from Verbascum undulatum

6

First total synthesis of xestobergsterol A and active structural analogues of the xestobergsterols

7

First total synthesis of yanuthones: novel farnesylated epoxycyclohexenoid marine natural products

8

First total synthesis of α-(2→3)/α-(2→6)-disialyl lactotetraosyl ceramide and disialyl Lewis A ganglioside as cancer-associated carbohydrate antigens Original Research Article

9

First transamination reactions for the one-pot synthesis of substituted zwitterionic quinones

10

First transcriptome analysis of Iranian scorpion, Mesobuthus eupeus venom gland

11

First Transition Metal Complex of 1,8-Bis(dimethylamino)naphthalene (proton sponge)

12

First transition metal coordination compound supported on metal–oxygen cluster with bicapped quasi-Keggin structure: [Cu(en)2(H2O)]4[Cu(en)2]3.5[PMoVI8VIV6O42Cu(en)(1,10′-phen)]3·14H2O

13

First transuranium mixed-ligand polyoxometalate complex

14

First triangular carboxylate cluster with the Fe(II)Fe(II)Fe(II) metal core

15

First tricyclic oximino derivatives as 5-HT3 ligands

16

First Trimester Bleeding and Pregnancy Outcomes: Case-Control Study

17

First trimester determination of fetal gender by ultrasonographic measurement of anogenital distance: A cross-sectional study

18

First trimester feeding in a rural Sri Lankan population

19

First trimester maternal serum PAPP-A levels and macrosomia in nondiabetic mothers

20

First Trimester Potential Biochemical Predictive Tests for Gestational Diabetes Mellitus: A Systematic Review

21

First trimester prediction of growth discordance in twin gestations

22

First Trimester Screening Tests Pregnancy and Trisomy 13 Syndrome, Sex Chromosome Aneuploidy in Iran: A Cross-Sectional Study

23

First trimester screening using ultrasound and serum markers in Panamanians: Factors associated with adverse pregnancy outcomes

24

First trimester ultrasound screening is effective in reducing postterm labor induction rates: A randomized controlled trial

25

First Trimester Uterine Rupture, a Rare but Life- Threatening Event: A Case Report

26

First trocar entery in laparoscopic bariatric surgery; technical pearls and tricks

27

First true square-planar Hg(II) compound: synthesis and full characterization of trans-[Hg{Ph2PNP(O)Ph2-P,O}2]

28

First TTF-based conductor nanoparticles by electrocrystallization

29

First two-dimensional framework material constructed from bicapped Keggin structure clusters: [Cu(en)2(H2O)]{[PMoVI8VIV6O42Cu(en)2][Cu0.5(en)]3} · 5.5H2O

30

First ultrasound-mediated one-pot synthesis of N-substituted amides

31

First ultrasound-mediated one-pot synthesis of N-substituted amides

32

First underground light versus heat discrimination for dark matter search

33

First Unprovoked Seizure in Indonesian Children

34

First U–Pb SHRIMP age of the Hauterivian stage, Neuquén Basin, Argentina

35

First U–Pb SHRIMP zircon and 40Ar/39Ar ages of metarhyolites from the Afyon–Bolkardag Zone, SW Turkey: Implications for the rifting and closure of the Neo-Tethys

36

First US attempt to block for-profit merger

37

First use of 1,4-dihydro-2,3-quinoxalinedione in the chemistry of coordination polymers: A 3D copper(II) complex containing the 2,3-dioxyquinoxalinate(−2) ligand in a novel coordination mode

38

First Use of a Brief 60-second Mindfulness Exercise in an Orthopedic Surgical Practice; Results from a Pilot Study

39

First use of a palladium complex with a thiosemicarbazone ligand as catalyst precursor for the Heck reaction

40

First use of an airborne thermal infrared hyperspectral scanner for compositional mapping

41

First use of an internal superconducting ‘holding magnet’ in an η-photoproduction experiment

42

First use of an internal superconducting ‘holding magnet’ in an η-photoproduction experiment

43

First use of Australian euthanasia laws

44

First use of macroporous silicon loaded with catalyst film for a chemical reaction: A microreformer for producing hydrogen from ethanol steam reforming

45

First use of portable system coupling X-ray diffraction and X-ray fluorescence for in-situ analysis of prehistoric rock art

46

First use of the 137Cs technique in Nigeria for estimating medium-term soil redistribution rates on cultivated farmland

47

First use of the maleamate(−1) ligand in coordination chemistry: Dinuclear copper(II) complexes with N-donors and their interesting ‘organic’ chemistry

48

First use of the second-generation Gianturco-Roubin stent without coumadin

49

First use of the succinamate(−1) ligand in 3d-metal chemistry: dinuclear copper(II) complexes with the rare [Cu2(η1:μ2-O2CR)2(η1:η1:μ2-O2CR)]+, [Cu2(η1:η1:μ2-O2CR)2]2+ and [Cu2(μ-OH)(μ-OH2)(η1:η1:μ2-O2CR)]2+ cores, and a novel one-dimensional polymerizati

50

First UV/visible lasing with the OK-4/Duke storage ring FEL

51

First UV/visible lasing with the OK-4/Duke storage ring FEL

52

First Valanginian Polacanthus foxii (Dinosauria, Ankylosauria) from England, from the Lower Cretaceous of Bexhill, Sussex

53

First Variations of Principal Eigenvalues with Respect to the Domain and Point-Wise Growth of Positive Solutions for Problems Where Bifurcation from Infinity Occurs

54

First vertebrate body remains from the Permian of Argentina (Elasmobranchii and Actinopterygii)

55

First Visual Evidence of Leprosy in the Continental Shelf of Iran

56

First volatility study of the 1-alkylpyridinium based ionic liquids by Knudsen effusion

57

First vorticity–velocity–pressure numerical scheme for the Stokes problem Original Research Article

58

First vs. best improvement: An empirical study Original Research Article

59

First vs. second gradient of strain theory for capillarity effects in an elastic fluid at small length scales

60

First wall ablations with high-flux pulsed proton beams and UV laser lights for IFE reactor design database

61

First wall and divertor engineering research for power plant in JAERI

62

First wall fabrication of 1/3 scale china dual functional lithium lead blanket

63

First wall issues related with energetic particle deposition in a tokamak fusion power reactor

64

First wall material issues and related activities at JET

65

First water soluble Mo24+ compounds spanned by four α-hydroxycarboxylate anions

66

First water-soluble Co6S8 cluster: Synthesis and functionalization

67

First whole human chromosome sequenced

68

First words and first memories

69

First words in the second year: Continuity, stability, and models of concurrent and predictive correspondence in vocabulary and verbal responsiveness across age and context

70

First World Congress on Calcium and Vitamin D in Human Life: Rome, Italy, 8–12 October 1996

71

First World Congress on Calcium and Vitamin D in Human Life: Rome, Italy, October 8–12, 1996

72

First world-wide interlaboratory study on polybrominated diphenylethers (PBDEs)

73

First X-ray crystal structure of cation [cis-Co(en)2(H2O)Cl]2+: Synthesis, spectroscopic and X-ray structural study of [cis-Co(en)2(H2O)Cl](C6H5SO3)2·H2O

74

First X-ray diffraction and quantum chemical study of proton-acceptor and proton-donor forms of 5-carboxylcytosine, the last-discovered nucleobase

75

First X-ray structural characterisation of host–guest interactions in tetra-tetrazole macrocycles

76

First X-ray structural characterization of isatin Schiff base derivative. NMR and theoretical conformational studies

77

First X-ray structure of a cis-isomer of cobalt(III) aromatic carboxylate: Synthesis, and characterization of [cis-Co(en)2(C8H7O2)2](C8H7O2) · 2H2O, where C8H7O2 = p-methylbenzoate

78

First X-ray structure of a trans-IV of Ni complex of tetra-azamacrocycles with pendent groups, 1,8-bis(N,N-dimethylcarbamoylethyl)-1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetra-decane

79

First X-ray structure of discrete anion [HgBr5]3−: Synthesis, characterization and single crystal X-ray structure determination of [Co(NH3)6][HgBr5]

80

First X-ray structure of hexaamminecobalt(III) salt with complex fluoroanion: Synthesis and characterization of [Co(NH3)6]X·SiF6·nH2O, where X = Cl, Br, I and NO3 and crystal structure of [Co(NH3)6]Cl·SiF6·2H2O

81

First year as a licensed car driver: Gender differences in crash experience

82

First Year Fijian Undergraduate University Students Academic Essay Writing Error Analysis

83

First year growth in the lithodids Lithodes santolla and Paralomis granulosa reared at different temperatures

84

First year nursing studentsʹ viewpoints about compromised clinical safety

85

First year of Rayleigh lidar measurements of middle atmosphere temperatures above davis, Antarctica Original Research Article

86

First year results for Bolognaʹs free health-care plan

87

First year seed softening in three Hedysarum spp. in southern Queensland

88

First Year Student Library Instruction Programs: CLIP note #33: compiled by Debbie Malone and Carol Videon. Chicago: Association of College and Research Libraries, 2003. ix +176 p. $26.00. ISBN 0-83898-230-1

89

First year-round record of Antarctic Dry Valley soil CO2 flux

90

First year-round record of Antarctic Dry Valley soil CO2 flux

91

First zinc complex of an amino acid pyrazole conjugate: synthesis and crystal structure of {Zn[3-(Ac-Phe)-5-methyl-pyrazole]2}2(ClO4)4

92

First zone algorithm for protection of series compensated lines

93

First μ3-oxalato-bridged cis and trans configurations nickel macrocyclic complex: Synthesis, structure and magnetic properties

94

First, embracing customer service and, second, moving beyond it: a client relationship

95

First, Remove the Offending Agent

96

First, scale up to the robotic Turing test, then worry about feeling

97

First-, second-, and third-order finite-volume schemes for diffusion

98

FIRST: Fractional Flow Reserve and Intravascular Ultrasound Relationship Study

99

FIRST2ACT: Educating nurses to identify patient deterioration — A theory-based model for best practice simulation education

100

First-best debt relief

101

First-bite syndrome: A review of 29 patients with parapharyngeal space tumor

102

First-choice drug for newly diagnosed epilepsy

103

First-cycle REM density in never-depressed subjects with borderline personality disorder

104

First-Day Direct Hyperbillirubinemia in an Infant with Congenital Cytomegalovirus Infection

105

First-degree relative history of alcoholism in eating disorder inpatients: Relationship to eating and substance use psychopathology

106

First-derivative non-linear variable-angle synchronous fluorescence spectroscopy for the simultaneous determination of salicylamide, salsalate and naproxen in serum and urine Original Research Article

107

First-derivative spectrophotometric determination of ponceau 4R, sunset yellow and tartrazine in confectionery products

108

FIRST-DERIVATIVE SPECTROPHOTOMETRIC DETERMINATION OF PYRIDOXINE HYDROCHLORIDE IN PHARMACEUTICAL PREPARATIONS

109

First-difference estimator for panel censored-selection models

110

First-difference fluctuations and the complexity of simple population models exhibiting chaos

111

First-episode drug-induced psychosis: a medium term follow up study reveals a high-risk group

112

First-episode neuroleptic-free schizophrenics: Concentrations of monoamines and their metabolites in plasma and their correlations with clinical responses to haloperidol treatment

113

First-Episode of Synthetic Cannabinoid-InducedPsychosis in a Young Adult, Successfully Managed withHospitalization and Risperidone

114

First-episode psychosis: An epidemiological survey comparing psychotic depression with schizophrenia

115

First-Episode Psychosis: An Overview of Research in Iran

116

First-Ever Carbon Denial Reflects Stiff Opposition Now Confronting Coal

117

First-ever fertilisation bill passed in Denmark

118

First-ever stroke incidence

119

FIRST-EXIT TIMES FOR INCREASING COMPOUND PROCESSES

120

First-fit chromatic numbers of -degenerate graphs

121

First-Fit coloring of bounded tolerance graphs Original Research Article

122

First-Fit coloring of image-free graphs Original Research Article

123

First-Fit Scheduling for Multi-Stage Packet Switching Networks

124

First-forbidden mirror β-decays in A=17 mass region Original Research Article

125

First-generation agents: aspirin, heparin and coumarins

126

First-Generation Drug-Eluting Stents for Chronic Total Occlusion: In Danger of Extinction?

127

First-generation endometrial ablation: roller-ball vs loop vs laser

128

First-Generation versus third-Generation Comprehensive GeriatriC assessment instruments in the aCute hospital settinG: a Comparison oF the minimum GeriatriC sCreeninG tools (mGst) and the interrai aCute Care (interrai aC)

129

FirstGov http://www.firstgov.gov/

130

FirstGov: , President’s Management Council, c/o General Services Administration, 1800 “f” Street, N.W., room 5240, Washington DC 20405-0002.

131

First-incidence of DSM-IV mood, anxiety and substance use disorders and its determinants: Results from the Netherlands Mental Health Survey and Incidence Study-2

132

First-in-man clinical results of the treatment of patients with graft versus host disease with human ex vivo expanded CD4+CD25+CD127− T regulatory cells

133

First-in-Man Clinical Use of Combined Near-Infrared Spectroscopy and Intravascular Ultrasound: A Potential Key to Predict Distal Embolization and No-Reflow?

134

First-language decline in healthy aging: implications for attrition in bilingualism

135

First-line and second-line antiretroviral therapy

136

First-line and second-line antiretroviral therapy

137

First-line and second-line antiretroviral therapy

138

First-line antihypertensive therapy

139

First-line antihypertensive therapy

140

First-line antihypertensive therapy

141

First-line antihypertensive therapy

142

First-line chemotherapy of non-seminomatous germ cell tumors(NSGCTs)

143

First-line chemotherapy with docetaxel and cisplatin in metastatic breast cancer

144

First-line management of paroxysmal supraventricular tachycardia

145

First-line tuberculosis therapy and drug-resistant Mycobacterium tuberculosis in prisons

146

Firstly Documented Beliefs on Drug Teratogenicity

147

First-mover advantages and path dependence

148

First-mover advantages in regimes of weak appropriability: the case of financial services innovations

149

First-mover and incumbency advantages in mobile telecommunications

150

First-mover disadvantages with idiosyncratic consumer tastes along unobservable characteristics

151

First-movers, non-movers, and social gains from subsidising entry in markets for nature-based recreational goods

152

First-Order All-Pass Filter Canonical in the Number of Resistors and Capacitors Employing a Single DDCC

153

First-order approximation for canard periodic orbits in a van der Pol electronic oscillator Original Research Article

154

First-order catchment mass balance during the wet season in the Panama Canal Watershed

155

First-order Chapman–Enskog velocity distribution function in a granular gas

156

First-order chiral phase transition from a six-fermion instanton interaction Original Research Article

157

First-order coherent THz optical sideband generation from asymmetric QW intersubband transitions

158

First-order conditional moment closure modeling of turbulent, nonpremixed hydrogen flames

159

First-order conditional moment closure modeling of turbulent, nonpremixed methane flames

160

First-order definitions of rational functions and -integers over holomorphy rings of algebraic functions of characteristic 0

161

First-order derivative resolution of overlapped PAH peaks with common mass spectra in gas chromatography–mass spectrometry

162

First-order differential equation models with estimable parameters as functions of environmental variables and their application to a study of vascular development in young hybrid aspen stems

163

First-order differential inclusions with nonlocal initial conditions Original Research Article

164

First-order differential sensitivity analysis of a nuclear safety system by Monte Carlo simulation

165

First-order differential sensitivity analysis of a nuclear safety system by Monte Carlo simulation

166

First-order dissolution rate law and the role of surface layers in glass performance assessment

167

First-order feasibility analysis of a space suit radiator concept based on estimation of water mass sublimation using Apollo mission data Original Research Article

168

First-order flotation kinetics models and methods for estimation of the true distribution of flotation rate constants

169

First-order focusing parallel electron energy magnetic sector analyzer designs

170

First-order focusing parallel electron energy magnetic sector analyzer designs

171

First-Order Formulation for Functionally Graded Stiffened Cylindrical Shells Under Axial Compression

172

First-order functional difference equations with nonlinear boundary value problems

173

First-order Gِdel logics

174

First-order generalised beam theory for arbitrary orthotropic materials

175

First-order hybrid Petri nets. An application to distributed manufacturing systems

176

First-order hybrid Petri nets: a model for optimization and control

177

First-order hyperbolic form of velocity-stress equations for waves in elastic solids with hexagonal symmetry

178

First-order hyperbolic pseudodifferential equations with generalized symbols ✩

179

First-order hyperpolarizabilities of octupolar aromatic molecules: symmetrically substituted triazines

180

First-order hyperpolarizability of oligo-acene derivatives by hyper-Rayleigh scattering

181

First-order hyperpolarizability of pyridinium N-phenolate betaine dye: Ab initio study

182

First-order hyperpolarizability of ZnS nanocrystal quantum dots studied by hyper-Rayleigh scattering Original Research Article

183

First-order imprinted organic distributed feedback lasers

184

First-order improvement method for the problems of optimal control of logic-dynamic systems Original Research Article

185

First-order impulsive ordinary differential equations with anti-periodic and nonlinear boundary conditions Original Research Article

186

First-order impulsive ordinary differential equations with advanced arguments

187

First-order intensional logic Original Research Article

188

First-order intermolecular interaction energies from Kohn–Sham orbitals

189

First-order intertwining operators and position-dependent mass Schrödinger equations in d dimensions

190

First-order kinetic approximation for a reactive gas mixture

191

First-order kinetic gas generation model parameters for wet landfills

192

First-Order Lagrangians and Path-Integral Quantization in the t–J Model

193

First-order logic — The unity of fuzziness and randomness

194

First-Order Logic with Two Variables and Unary Temporal Logic

195

First-order logical filtering Original Research Article

196

First-order Markov chain approach to wind speed modelling

197

First-Order Material Effects in Gyromagnetic Systems

198

First-order Nonlinear Optical Response of C2Bn-2H n-1X (n = 14-17; X = H, Li, Na, K, F, Cl, Br) Carboranes: Insights from DFT and TD-DFT Calculations

199

First-order optimal designs for non-linear models

200

First-order optimal line-of-sight guidance for stationary targets

201

First-order optimal reduced-delay sample-data holds

202

First-order optimality conditions for two classes of generalized nonsmooth semi-infinite optimization

203

First-Order Ordinary Differential Equations with Several Bounded Separate SolutionsU

204

First-Order Performance Prediction of Cache Memory with Wafer-Level3D Integration

205

First-order periodic impulsive semilinear differential inclusions: Existence and structure of solution sets

206

First-order perturbation solutions of liquid pool spreading with vaporization

207

First-order perturbative approach to charged boson stars

208

First-order phase transition in a stiff polymer chain

209

First-order phase transition in cubic ice

210

First-order phase transition in ferroelectric superlattice described by the transverse Ising model

211

First-order phase transition of the tethered membrane model on spherical surfaces Original Research Article

212

First-order phase transition of triangulated surfaces on a spherical core

213

First-order phase transitions and integrable field theory. The dilute q-state Potts model Original Research Article

214

First-order phase transitions in ferroelectric films

215

First-order phase transitions: equivalence between bimodalities and the Yang–Lee theorem

216

First-order photon interference of a single photon from a single quantum dot

217

First-order probabilistic harmonic power flow

218

First-order queries on databases embedded in an infinite structure

219

First-order radiative corrections to polarized muon decay spectrum

220

First-order random coefficient integer-valued autoregressive processes

221

First-order reliability analysis of slope considering multiple failure modes

222

First-Order Reliability Method for Probabilistic Liquefaction Triggering Analysis Using CPT

223

First-order reversal curve (FORC) diagrams for pseudo-single-domain magnetites at high temperature

224

First-order reversal curve (FORC) diagrams of magnetic mixtures: Micromagnetic models and measurements

225

First-order rules for nonsmooth constrained optimization Original Research Article

226

First-order seasonal autoregressive processes with periodically varying parameters

227

First-order sensitivity analysis of models with time-dependent parameters: an application to PAN and ozone

228

First-order serial correlation in seemingly unrelated regressions

229

First-order shear deformation plate models for functionally graded materials

230

First-order side channel attacks on Zhang’s countermeasures

231

First-order spin-Peierls transition in S=1 antiferromagnetic Heisenberg chains Original Research Article

232

First-order statistics of human stabilogram

233

First-order symmetry of weak-field partial thermoremanence in multi-domain (MD) ferromagnetic grains: 2. Implications for Thellier-type palaeointensity determination

234

First-order symmetry of weak-field partial thermoremanence in multi-domain ferromagnetic grains. 1. Experimental evidence and physical implications

235

First-order system least squares (FOSLS) for coupled fluid-elastic problems

236

First-order system least squares and the energetic variational approach for two-phase flow

237

First-order system least-squares (FOSLS) for modeling blood flow

238

First-order theories of subgroups of divisible Hahn products Original Research Article

239

First-order thermal model of commercial EDLCs

240

First-order three-point boundary value problems at resonance

241

First-order t-norm based fuzzy logics with truth-constants: Distinguished semantics and completeness properties

242

First-order transition features of the triangular Ising model with nearest- and next-nearest-neighbor antiferromagnetic interactions

243

First-order transition in frustrated Yb2Ti2O7 without long-range order

244

First-order transition in helimagnetic systems with Heisenberg spins

245

First-order transition in the l-component spin model with Gaussian random field

246

First-order transitions from singly peaked distributions

247

First-order transitions in a two-dimensional nonequilibrium replicator model

248

First-order vortex phase transition in κ-type BEDT-TTF organic superconductors

249

First-order zig-zag sublaminate plate theory and finite element model for laminated composite and sandwich panels

250

First-order, buckling and post-buckling behaviour of GFRP pultruded beams. Part 1: Experimental study

251

First-order, buckling and post-buckling behaviour of GFRP pultruded beams. Part 2: Numerical simulation

252

First-order-like magnetic transition in manganite oxide La0.7Ca0.3MnO3

253

First-pass metabolism of ethanol in human beings: effect of intravenous infusion of fructose

254

First-Pass Renal Perfusion Imaging Using MS-325, an Albumin-Targeted MRI Contrast Agent

255

First-passage failure and its feedback minimization of quasi-partially integrable Hamiltonian systems

256

First-passage failure of a business cycle model under time-delayed feedback control and wide-band random excitation

257

First-passage failure of preisach hysteretic systems

258

First-passage failure of quasi linear systems subject to multi-time-delayed feedback control and wide-band random excitation

259

First-passage failure of quasi-integrable Hamiltonian systems under time-delayed feedback control

260

First-passage failure of quasi-non-integrable-Hamiltonian systems

261

First-passage probability, jump models, and intra-horizon risk

262

First-passage problem for strong nonlinear stochastic dynamical systems

263

First-passage problem of strongly nonlinear stochastic oscillators with external and internal resonances

264

First-passage study and stationary response analysis of a BWB hysteresis model using quasi-conservative stochastic averaging method

265

First-passage time for stability analysis of the Kaldor model

266

First-passage time of an inverted pendulum subject to high frequency harmonic and Gaussian white noise excitations

267

First-passage time of quasi-non-integrable-Hamiltonian system

268

First-passage time statistics of Markov gamma processes

269

First-passage-time location function: Application to determine first-passage-time densities in diffusion processes

270

First-passage-time transfer functions for groundwater tracer tests conducted in radially convergent flow

271

First-person approaches in neuroscience of consciousness: Brain dynamics correlate with the intention to act

272

First-Person Locomotion in 3D Virtual Environments: a Usability Analysis

273

First-personal self-reference and the self-as-subject

274

First-price auctions without affiliation

275

FIRST-PRINCIPLE ANALYSIS FOR ELECTROMAGNETIC EIGEN MODES IN AN OPTICAL METAMATERIAL SLAB

276

First-principle analysis of the dissociative adsorption of formic acid on rutile TiO 110/

277

First-principle analysis of the electronic and optical properties of boron and nitrogen doped carbon mono-layer graphenes

278

First-principle calculation and quasi-harmonic Debye model prediction for elastic and thermodynamic properties of Bi2Te3

279

First-principle calculation for the high-temperature diffusion coefficients of small pairs: the H-Ar Case

280

First–Principle Calculation of the Electronic and Optical Properties of Nanolayered ZnO Polymorphs by PBE and mBJ Density Functionals

281

First-principle Calculation of the Properties of Ti3SiC2

282

First-principle calculation of yield stress anomaly of Ni3Al-based alloys

283

First-principle calculation on the electronic structure of the molecule-based ferromagnet Co[P(CN)2]2 and M[N(CN)2]2 (M = Co, Ni)

284

First-principle calculation on the structural stability of CeAg

285

First-principle calculations analysis of ELNES splitting for Mn3O4 spinels related to atomic local symmetry

286

First-principle calculations analysis of ELNES splitting for Mn3O4 spinels related to atomic local symmetry

287

First-principle calculations of anomalous spin-state excitation in LaCoO3

288

First-principle calculations of C2H4 adsorption on Pd–Au (001) slab

289

First-principle calculations of elastic and electronic properties of the filled skutterudite CeFe4P12

290

First-principle calculations of structural, elastic and thermodynamic properties of Fe–B compounds

291

First-principle calculations of structural, electronic and optical properties of BaHfxTi1−xO3

292

First-principle calculations of structural, electronic and optical properties of BaTiO3 and BaZrO3 under hydrostatic pressure

293

First-principle calculations of the elastic properties of semiconductors

294

First-principle calculations of the thermal properties of SrTiO3 and SrO(SrTiO3)n (n=1,2)

295

First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening

296

First-principle investigation of Jahn–Teller distortion and topological analysis of chemical bonds in LiNiO2

297

First-principle investigation of the formation of Cs dimer chains upon adsorption on InAs(110)

298

First-principle investigation of thiophene adsorption on TM (Ni/Co/Mn)-doped (ZnO)15 nanotube

299

First-principle investigations of CaO (1 0 0) surface and adsorption of H2O on CaO (1 0 0)

300

First-principle investigations of N doping in LiFePO4

301

First-Principle Kinetic Modeling of the 1-Chloroethyl Unimolecular Decomposition Reaction

302

First-principle modeling of gold adsorption on BeO (0001)

303

First-principle molecular dynamics study of the structural and electronic properties of liquid and amorphous Ni–Al alloys

304

First-principle molecular-dynamics simulations of the sticking of Ga and N gas-phase atoms on wurtzite GaN surfaces Original Research Article

305

First-principle molecular-dynamics study of hydrogen adsorption on an aluminum-doped carbon nanotube

306

First-principle path integral study of DNA under hydrodynamic flows

307

First-principle prediction of half-metallic ferrimagnetism of the Heusler alloys Mn2CoZ (Z = Al, Ga, Si, Ge) with a high-ordered structure

308

First-principle prediction of half-metallic properties for the Heusler alloys V2YSb (Y = Cr, Mn, Fe, Co)

309

First-Principle Prediction on STM Tip Manipulation of Ti Adatomon Two-Dimensional Monolayer YBr3

310

First-principle studies of Al–Ru intermetallic compounds

311

First-principle studies of Ca–X (X=Si,Ge,Sn,Pb) intermetallic compounds

312

First-principle studies of electronic structure and C-doping effect in boron nitride nanoribbon

313

First-principle studies of properties of ternary layered M2PbC (M = Ti, Zr and Hf)

314

First-principle studies of structural and electronic properties of layered B3C10N3

315

First-principle studies of the stability, electronic and elastic properties of trigonal-type M2N (M=Cr, V, Nb and Ta)

316

First-principle studies of the structural, electronic and optical properties of the intermetallics semiconducting compounds RuAl2, RuGa2 and OsAl2

317

First-principle studies on the conductive behaviors of Ga, N single-doped and Ga–N codoped ZnO

318

First-principle studies on the exceptionally active triplet oxygen species in microporous zeolite materials: Reservation and catalysis

319

First-principle study for full-Heusler compounds V2YAl (Y = V, Cr, Mn, Fe, Co, Ni) and a discussion to Slater–Pauling rule

320

First-principle study of adhesion, wetting and bonding on Al/Al3V(001) interface

321

First-principle study of B1-like thorium carbide, nitride and oxide

322

First-principle study of C 1s core-level shifts in amorphous carbon

323

First-principle study of electronic properties of Ti3Si1−xAlxC2 solid solutions Original Research Article

324

First-principle study of energy band structure of armchair graphene nanoribbons

325

First-principle study of full Heusler using PBE0 hybrid functional

326

First-principle study of interfacial properties of Ni–Ni3Si composite

327

First-principle study of magnetic, elastic and thermal properties of full Heusler Co2MnSi

328

First-principle study of Mn adsorption on ZnO surfaces: Structural and magnetic properties

329

First-principle study of nitrogen incorporation in amorphous carbon Original Research Article

330

First-principle study of phase stability, electronic structure and thermodynamic properties of cadmium sulfide under high pressure Original Research Article

331

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

332

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

333

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

334

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

335

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

336

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

337

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

338

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

339

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

340

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

341

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

342

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

343

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

344

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

345

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

346

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

347

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

348

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

349

First-principles analysis on proton diffusivity in La3NbO7

350

First-principles and experimental studies of impurity doping into Mg2Si

351

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

352

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

353

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

354

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

355

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

356

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

357

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

358

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

359

First-principles based kinetic model for the hydrogenation of toluene

360

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

361

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

362

First-principles based modelling of ferroelectrics

363

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

364

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

365

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

366

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

367

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

368

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

369

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

370

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

371

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

372

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

373

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

374

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

375

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

376

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

377

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

378

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

379

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

380

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

381

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

382

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

383

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

384

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

385

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

386

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

387

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

388

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

389

First-principles calculation of the electronic structure of HfTe5

390

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

391

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

392

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

393

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

394

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

395

First-principles calculation on free energy of precipitate nucleation

396

First-principles calculation on free energy of precipitate nucleation

397

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

398

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

399

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

400

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

401

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

402

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

403

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

404

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

405

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

406

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

407

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

408

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

409

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

410

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

411

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

412

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

413

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

414

First-principles calculations for Li insertion into InSb

415

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

416

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

417

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

418

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

419

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

420

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

421

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

422

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

423

First-principles calculations in processing of nuclear resonance spectra

424

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

425

First-principles calculations of a corrugated anatase TiO2 surface

426

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

427

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

428

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

429

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

430

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

431

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

432

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

433

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

434

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

435

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

436

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

437

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

438

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

439

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

440

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

441

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

442

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

443

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

444

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

445

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

446

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

447

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

448

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

449

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

450

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

451

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

452

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

453

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

454

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

455

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

456

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

457

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

458

First-principles calculations of mechanical and thermodynamic properties of YAlO3

459

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

460

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

461

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

462

First-principles calculations of optical properties of Titanium nanochains

463

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

464

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

465

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

466

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

467

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

468

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

469

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

470

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

471

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

472

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

473

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

474

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

475

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

476

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

477

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

478

First-principles calculations of structural properties of GaN : V

479

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

480

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

481

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

482

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

483

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

484

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

485

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

486

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

487

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

488

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

489

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

490

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

491

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

492

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

493

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

494

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

495

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

496

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

497

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

498

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

499

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

500

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

501

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

502

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

503

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

504

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

505

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

506

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

507

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

508

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

509

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

510

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

511

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

512

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

513

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

514

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

515

First-principles calculations of the Zn-Zr system

516

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

517

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

518

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

519

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

520

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

521

First-principles calculations of Zn substitutions in Cu6Sn5

522

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

523

First-principles calculations on Al/AlB2 interfaces

524

First-principles calculations on bcc–hcp transition of titanium

525

First-principles calculations on bcc–hcp transition of titanium

526

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

527

First-principles calculations on elasticity of under pressure

528

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

529

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

530

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

531

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

532

First-principles calculations on Mg/Al2CO interfaces

533

First-principles calculations on Mg/Al4C3 interfaces

534

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

535

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

536

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

537

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

538

First-principles calculations on surface hydroxyl impurities in BaF2

539

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

540

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

541

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

542

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

543

First-principles calculations on the electronic structure of FeS

544

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

545

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

546

First-principles calculations on the mechanical properties of niobium nitrides

547

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

548

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

549

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

550

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

551

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

552

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

553

First-principles characterisation of new ternary heterodiamond BC2N phases

554

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

555

First-principles comparison of the cubic and tetragonal phases of

556

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

557

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

558

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

559

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

560

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

561

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

562

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

563

First-principles determination of possible geometries in cis-polyacetylene

564

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

565

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

566

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

567

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

568

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

569

First-principles elastic and bonding properties of barium chalcogenides

570

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

571

First-principles electronic structure of copper phthalocyanine (CuPc)

572

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

573

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

574

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

575

First-principles energy band calculation for CaBi2O4 with monoclinic structure

576

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

577

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

578

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

579

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

580

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

581

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

582

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

583

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

584

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

585

First-principles GW–BSE excitations in organic molecules

586

First-principles intermolecular binding energies in organic molecular crystals

587

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

588

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

589

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

590

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

591

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

592

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

593

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

594

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

595

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

596

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

597

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

598

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

599

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

600

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

601

First-principles investigation of functionalization-defects on silicon surfaces

602

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

603

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

604

First-principles investigation of Li ion diffusion in Li2FeSiO4

605

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

606

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

607

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

608

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

609

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

610

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

611

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

612

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

613

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

614

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

615

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

616

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

617

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

618

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

619

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

620

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

621

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

622

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

623

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

624

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

625

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

626

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

627

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

628

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

629

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

630

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

631

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

632

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

633

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

634

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

635

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

636

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

637

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

638

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

639

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

640

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

641

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

642

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

643

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

644

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

645

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

646

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

647

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

648

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

649

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

650

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

651

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

652

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

653

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

654

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

655

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

656

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

657

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

658

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

659

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

660

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

661

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

662

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

663

First-principles investigations on and oxocarbons

664

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

665

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

666

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

667

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

668

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

669

First-principles investigations on Pb–Ba intermetallic compounds

670

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

671

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

672

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

673

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

674

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

675

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

676

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

677

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

678

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

679

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

680

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

681

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

682

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

683

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

684

First-principles modeling of He-clusters in UO2

685

First-principles modeling of high-k gate dielectric materials

686

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

687

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

688

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

689

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

690

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

691

First-principles molecular dynamics of liquid rubidium at low density

692

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

693

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

694

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

695

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

696

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

697

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

698

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

699

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

700

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

701

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

702

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

703

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

704

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

705

First-principles optical calculations of AsNMg3 and SbNMg3

706

First-principles optical properties of silicon and germanium nanowires

707

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

708

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

709

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

710

First-principles phase transition and equation of state of titanium

711

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

712

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

713

First-principles prediction of ferroelastic phase transition in AlPO4

714

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

715

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

716

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

717

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

718

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

719

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

720

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

721

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

722

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

723

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

724

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

725

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

726

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

727

First-principles rotation–vibration spectrum of water above dissociation

728

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

729

First-principles simulation of phosphorus-selenium systems

730

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

731

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

732

First-principles simulation of vitreous systems

733

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

734

First-principles simulations of dislocation cores

735

First-principles simulations of dislocation cores

736

First-principles simulations of H centers in CaF2

737

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

738

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

739

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

740

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

741

First-principles statistical mechanics approach to step decoration at surfaces

742

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

743

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

744

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

745

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

746

First-principles studies of Al–Ni intermetallic compounds

747

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

748

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

749

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

750

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

751

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

752

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

753

First-principles studies of lithium hydride series for hydrogen storage

754

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

755

First-principles studies of Ni–Ta intermetallic compounds

756

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

757

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

758

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

759

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)

760

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

761

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

762

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

763

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

764

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

765

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

766

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

767

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

768

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

769

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

770

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

771

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

772

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

773

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

774

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

775

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

776

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

777

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

778

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

779

First-principles studies on the electronic structure of ScPd3

780

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

781

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

782

First-principles studies: Thiolated Au2Cr and Au6Cr clusters

783

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

784

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

785

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

786

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

787

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

788

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

789

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

790

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

791

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

792

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

793

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

794

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

795

First-principles study of anhydrite, polyhalite and carnallite

796

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

797

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

798

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

799

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

800

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

801

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

802

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

803

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

804

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

805

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

806

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

807

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

808

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

809

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

810

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

811

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

812

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

813

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

814

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

815

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

816

First-principles study of crystal structures of under pressure

817

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

818

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

819

First-principles study of cubic AlxGa1−xN alloys

820

First-principles study of cubic BxGa1-xN alloys

821

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

822

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

823

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

824

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

825

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

826

First-principles study of doped Si and Ge nanowires

827

First-principles study of elastic properties in perovskite PbTiO3

828

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

829

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

830

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

831

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

832

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

833

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

834

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

835

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

836

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

837

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

838

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

839

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

840

First-principles study of electronic structure and magnetic properties of

841

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

842

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

843

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

844

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

845

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

846

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

847

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

848

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

849

First-principles study of fast Na diffusion in Na3P

850

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

851

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

852

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

853

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

854

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

855

First-principles study of ground state properties of ZrH2

856

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

857

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

858

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

859

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

860

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

861

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

862

First-principles study of heavily B-doped silicon

863

First-principles study of helium trapping in cementite Fe3C

864

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

865

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

866

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

867

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

868

First-principles study of hydrogen diffusion in alpha Ti

869

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

870

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

871

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

872

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

873

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

874

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

875

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

876

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

877

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

878

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

879

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

880

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

881

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

882

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

883

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

884

First-principles study of LiBaF3 crystals containing interstitial fluoride

885

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

886

First-principles study of lithium insertion into Si10H16 cluster

887

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

888

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

889

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

890

First-principles study of martensitic transformation of IrTi alloy

891

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

892

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

893

First-principles study of metallic iron interfaces

894

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

895

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

896

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

897

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

898

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

899

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

900

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

901

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

902

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

903

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

904

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

905

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

906

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

907

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

908

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

909

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

910

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

911

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

912

First-principles study of photoconductivity in BaTiO3 with oxygen vacancies

913

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

914

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

915

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

916

First-principles study of polymorphism in Ta4AlC3

917

First-principles study of pressure effects on and

918

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

919

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

920

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

921

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

922

First-principles study of Raman intensities in semiconductor systems

923

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

924

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

925

First-principles study of shear deformation in TiAl and Ti3Al

926

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

927

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

928

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

929

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

930

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

931

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

932

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

933

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

934

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

935

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

936

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

937

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

938

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

939

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

940

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

941

First-principles study of strained 2D MoS2

942

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

943

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

944

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

945

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

946

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

947

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

948

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

949

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

950

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

951

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

952

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

953

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

954

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

955

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

956

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

957

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

958

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

959

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

960

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

961

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

962

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

963

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

964

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

965

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

966

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

967

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

968

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

969

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

970

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

971

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

972

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

973

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

974

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

975

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

976

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

977

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

978

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

979

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

980

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

981

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

982

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

983

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

984

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

985

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

986

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

987

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

988

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

989

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

990

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

991

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

992

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

993

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

994

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

995

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

996

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

997

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

998

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

999

First-principles study of the elastic properties of and alloys

1000

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

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