ليست عنوان مقالات لاتين First total synthesis of two new diglycosides, neohancosides A and B, from Cynanchum hancockianum First-principles study of the electronic properties of A2B3 minerals, with A=Bi,Sb and B=S,Se

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1

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

2

First total synthesis of valeriananoid A

3

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

4

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

5

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

6

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

7

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

8

First transcriptome analysis of Iranian scorpion, Mesobuthus eupeus venom gland

9

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

10

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

11

First transuranium mixed-ligand polyoxometalate complex

12

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

13

First tricyclic oximino derivatives as 5-HT3 ligands

14

First Trimester Bleeding and Pregnancy Outcomes: Case-Control Study

15

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

16

First trimester feeding in a rural Sri Lankan population

17

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

18

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

19

First trimester prediction of growth discordance in twin gestations

20

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

21

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

22

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

23

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

24

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

25

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

26

First TTF-based conductor nanoparticles by electrocrystallization

27

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

28

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

29

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

30

First underground light versus heat discrimination for dark matter search

31

First Unprovoked Seizure in Indonesian Children

32

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

33

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

34

First US attempt to block for-profit merger

35

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

36

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

37

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

38

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

39

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

40

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

41

First use of Australian euthanasia laws

42

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

43

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

44

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

45

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

46

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

47

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

48

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

49

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

50

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

51

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

52

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

53

First Visual Evidence of Leprosy in the Continental Shelf of Iran

54

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

55

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

56

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

57

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

58

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

59

First wall and divertor engineering research for power plant in JAERI

60

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

61

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

62

First wall material issues and related activities at JET

63

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

64

First water-soluble Co6S8 cluster: Synthesis and functionalization

65

First whole human chromosome sequenced

66

First words and first memories

67

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

68

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

69

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

70

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

71

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

72

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

73

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

74

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

75

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

76

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

77

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

78

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

79

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

80

First Year Fijian Undergraduate University Students Academic Essay Writing Error Analysis

81

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

82

First year nursing studentsʹ viewpoints about compromised clinical safety

83

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

84

First year results for Bolognaʹs free health-care plan

85

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

86

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

87

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

88

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

89

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

90

First zone algorithm for protection of series compensated lines

91

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

92

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

93

First, Remove the Offending Agent

94

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

95

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

96

FIRST: Fractional Flow Reserve and Intravascular Ultrasound Relationship Study

97

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

98

First-best debt relief

99

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

100

First-choice drug for newly diagnosed epilepsy

101

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

102

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

103

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

104

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

105

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

106

FIRST-DERIVATIVE SPECTROPHOTOMETRIC DETERMINATION OF PYRIDOXINE HYDROCHLORIDE IN PHARMACEUTICAL PREPARATIONS

107

First-difference estimator for panel censored-selection models

108

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

109

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

110

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

111

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

112

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

113

First-Episode Psychosis: An Overview of Research in Iran

114

First-Ever Carbon Denial Reflects Stiff Opposition Now Confronting Coal

115

First-ever fertilisation bill passed in Denmark

116

First-ever stroke incidence

117

FIRST-EXIT TIMES FOR INCREASING COMPOUND PROCESSES

118

First-fit chromatic numbers of -degenerate graphs

119

First-Fit coloring of bounded tolerance graphs Original Research Article

120

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

121

First-Fit Scheduling for Multi-Stage Packet Switching Networks

122

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

123

First-generation agents: aspirin, heparin and coumarins

124

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

125

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

126

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)

127

FirstGov http://www.firstgov.gov/

128

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

129

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

130

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

131

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

132

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

133

First-line and second-line antiretroviral therapy

134

First-line and second-line antiretroviral therapy

135

First-line and second-line antiretroviral therapy

136

First-line antihypertensive therapy

137

First-line antihypertensive therapy

138

First-line antihypertensive therapy

139

First-line antihypertensive therapy

140

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

141

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

142

First-line management of paroxysmal supraventricular tachycardia

143

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

144

Firstly Documented Beliefs on Drug Teratogenicity

145

First-mover advantages and path dependence

146

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

147

First-mover and incumbency advantages in mobile telecommunications

148

First-mover disadvantages with idiosyncratic consumer tastes along unobservable characteristics

149

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

150

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

151

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

152

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

153

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

154

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

155

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

156

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

157

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

158

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

159

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

160

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

161

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

162

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

163

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

164

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

165

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

166

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

167

First-order focusing parallel electron energy magnetic sector analyzer designs

168

First-order focusing parallel electron energy magnetic sector analyzer designs

169

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

170

First-order functional difference equations with nonlinear boundary value problems

171

First-order Gِdel logics

172

First-order generalised beam theory for arbitrary orthotropic materials

173

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

174

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

175

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

176

First-order hyperbolic pseudodifferential equations with generalized symbols ✩

177

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

178

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

179

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

180

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

181

First-order imprinted organic distributed feedback lasers

182

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

183

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

184

First-order impulsive ordinary differential equations with advanced arguments

185

First-order intensional logic Original Research Article

186

First-order intermolecular interaction energies from Kohn–Sham orbitals

187

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

188

First-order kinetic approximation for a reactive gas mixture

189

First-order kinetic gas generation model parameters for wet landfills

190

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

191

First-order logic — The unity of fuzziness and randomness

192

First-Order Logic with Two Variables and Unary Temporal Logic

193

First-order logical filtering Original Research Article

194

First-order Markov chain approach to wind speed modelling

195

First-Order Material Effects in Gyromagnetic Systems

196

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

197

First-order optimal designs for non-linear models

198

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

199

First-order optimal reduced-delay sample-data holds

200

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

201

First-Order Ordinary Differential Equations with Several Bounded Separate SolutionsU

202

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

203

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

204

First-order perturbation solutions of liquid pool spreading with vaporization

205

First-order perturbative approach to charged boson stars

206

First-order phase transition in a stiff polymer chain

207

First-order phase transition in cubic ice

208

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

209

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

210

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

211

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

212

First-order phase transitions in ferroelectric films

213

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

214

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

215

First-order probabilistic harmonic power flow

216

First-order queries on databases embedded in an infinite structure

217

First-order radiative corrections to polarized muon decay spectrum

218

First-order random coefficient integer-valued autoregressive processes

219

First-order reliability analysis of slope considering multiple failure modes

220

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

221

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

222

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

223

First-order rules for nonsmooth constrained optimization Original Research Article

224

First-order seasonal autoregressive processes with periodically varying parameters

225

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

226

First-order serial correlation in seemingly unrelated regressions

227

First-order shear deformation plate models for functionally graded materials

228

First-order side channel attacks on Zhang’s countermeasures

229

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

230

First-order statistics of human stabilogram

231

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

232

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

233

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

234

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

235

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

236

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

237

First-order thermal model of commercial EDLCs

238

First-order three-point boundary value problems at resonance

239

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

240

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

241

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

242

First-order transition in helimagnetic systems with Heisenberg spins

243

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

244

First-order transitions from singly peaked distributions

245

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

246

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

247

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

248

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

249

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

250

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

251

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

252

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

253

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

254

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

255

First-passage failure of preisach hysteretic systems

256

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

257

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

258

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

259

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

260

First-passage problem for strong nonlinear stochastic dynamical systems

261

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

262

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

263

First-passage time for stability analysis of the Kaldor model

264

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

265

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

266

First-passage time statistics of Markov gamma processes

267

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

268

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

269

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

270

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

271

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

272

First-price auctions without affiliation

273

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

274

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

275

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

276

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

277

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

278

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

279

First-principle Calculation of the Properties of Ti3SiC2

280

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

281

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)

282

First-principle calculation on the structural stability of CeAg

283

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

284

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

285

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

286

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

287

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

288

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

289

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

290

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

291

First-principle calculations of the elastic properties of semiconductors

292

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

293

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

294

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

295

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

296

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

297

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

298

First-principle investigations of N doping in LiFePO4

299

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

300

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

301

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

302

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

303

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

304

First-principle path integral study of DNA under hydrodynamic flows

305

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

306

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

307

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

308

First-principle studies of Al–Ru intermetallic compounds

309

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

310

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

311

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

312

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

313

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

314

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

315

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

316

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

317

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

318

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

319

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

320

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

321

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

322

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

323

First-principle study of full Heusler using PBE0 hybrid functional

324

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

325

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

326

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

327

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

328

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

329

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

330

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

331

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

332

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

333

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

334

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

335

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

336

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

337

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

338

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

339

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

340

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

341

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

342

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

343

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

344

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

345

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

346

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

347

First-principles analysis on proton diffusivity in La3NbO7

348

First-principles and experimental studies of impurity doping into Mg2Si

349

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

350

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

351

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

352

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

353

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

354

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

355

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

356

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

357

First-principles based kinetic model for the hydrogenation of toluene

358

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

359

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

360

First-principles based modelling of ferroelectrics

361

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

362

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

363

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

364

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

365

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

366

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

367

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

368

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

369

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

370

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

371

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

372

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

373

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

374

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

375

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

376

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

377

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

378

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

379

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

380

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

381

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

382

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

383

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

384

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

385

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

386

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

387

First-principles calculation of the electronic structure of HfTe5

388

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

389

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

390

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

391

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

392

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

393

First-principles calculation on free energy of precipitate nucleation

394

First-principles calculation on free energy of precipitate nucleation

395

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

396

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

397

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

398

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

399

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

400

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

401

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

402

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

403

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

404

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

405

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

406

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

407

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

408

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

409

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

410

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

411

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

412

First-principles calculations for Li insertion into InSb

413

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

414

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

415

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

416

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

417

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

418

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

419

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

420

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

421

First-principles calculations in processing of nuclear resonance spectra

422

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

423

First-principles calculations of a corrugated anatase TiO2 surface

424

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

425

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

426

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

427

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

428

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

429

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

430

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

431

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

432

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

433

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

434

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

435

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

436

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

437

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

438

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

439

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

440

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

441

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

442

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

443

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

444

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

445

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

446

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

447

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

448

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

449

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

450

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

451

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

452

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

453

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

454

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

455

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

456

First-principles calculations of mechanical and thermodynamic properties of YAlO3

457

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

458

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

459

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

460

First-principles calculations of optical properties of Titanium nanochains

461

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

462

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

463

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

464

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

465

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

466

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

467

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

468

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

469

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

470

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

471

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

472

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

473

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

474

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

475

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

476

First-principles calculations of structural properties of GaN : V

477

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

478

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

479

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

480

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

481

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

482

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

483

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

484

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

485

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

486

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

487

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

488

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

489

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

490

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

491

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

492

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

493

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

494

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

495

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

496

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

497

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

498

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

499

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

500

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

501

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

502

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

503

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

504

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

505

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

506

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

507

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

508

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

509

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

510

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

511

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

512

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

513

First-principles calculations of the Zn-Zr system

514

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

515

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

516

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

517

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

518

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

519

First-principles calculations of Zn substitutions in Cu6Sn5

520

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

521

First-principles calculations on Al/AlB2 interfaces

522

First-principles calculations on bcc–hcp transition of titanium

523

First-principles calculations on bcc–hcp transition of titanium

524

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

525

First-principles calculations on elasticity of under pressure

526

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

527

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

528

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

529

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

530

First-principles calculations on Mg/Al2CO interfaces

531

First-principles calculations on Mg/Al4C3 interfaces

532

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

533

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

534

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

535

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

536

First-principles calculations on surface hydroxyl impurities in BaF2

537

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

538

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

539

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

540

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

541

First-principles calculations on the electronic structure of FeS

542

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

543

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

544

First-principles calculations on the mechanical properties of niobium nitrides

545

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

546

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

547

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

548

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

549

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

550

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

551

First-principles characterisation of new ternary heterodiamond BC2N phases

552

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

553

First-principles comparison of the cubic and tetragonal phases of

554

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

555

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

556

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

557

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

558

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

559

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

560

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

561

First-principles determination of possible geometries in cis-polyacetylene

562

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

563

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

564

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

565

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

566

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

567

First-principles elastic and bonding properties of barium chalcogenides

568

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

569

First-principles electronic structure of copper phthalocyanine (CuPc)

570

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

571

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

572

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

573

First-principles energy band calculation for CaBi2O4 with monoclinic structure

574

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

575

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

576

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

577

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

578

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

579

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

580

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

581

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

582

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

583

First-principles GW–BSE excitations in organic molecules

584

First-principles intermolecular binding energies in organic molecular crystals

585

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

586

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

587

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

588

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

589

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

590

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

591

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

592

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

593

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

594

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

595

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

596

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

597

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

598

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

599

First-principles investigation of functionalization-defects on silicon surfaces

600

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

601

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

602

First-principles investigation of Li ion diffusion in Li2FeSiO4

603

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

604

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

605

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

606

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

607

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

608

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

609

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

610

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

611

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

612

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

613

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

614

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

615

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

616

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

617

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

618

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

619

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

620

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

621

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

622

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

623

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

624

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

625

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

626

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

627

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

628

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

629

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

630

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

631

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

632

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

633

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

634

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

635

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

636

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

637

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

638

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

639

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

640

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

641

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

642

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

643

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

644

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

645

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

646

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

647

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

648

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

649

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

650

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

651

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

652

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

653

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

654

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

655

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

656

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

657

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

658

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

659

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

660

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

661

First-principles investigations on and oxocarbons

662

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

663

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

664

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

665

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

666

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

667

First-principles investigations on Pb–Ba intermetallic compounds

668

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

669

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

670

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

671

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

672

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

673

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

674

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

675

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

676

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

677

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

678

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

679

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

680

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

681

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

682

First-principles modeling of He-clusters in UO2

683

First-principles modeling of high-k gate dielectric materials

684

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

685

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

686

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

687

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

688

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

689

First-principles molecular dynamics of liquid rubidium at low density

690

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

691

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

692

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

693

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

694

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

695

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

696

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

697

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

698

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

699

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

700

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

701

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

702

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

703

First-principles optical calculations of AsNMg3 and SbNMg3

704

First-principles optical properties of silicon and germanium nanowires

705

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

706

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

707

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

708

First-principles phase transition and equation of state of titanium

709

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

710

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

711

First-principles prediction of ferroelastic phase transition in AlPO4

712

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

713

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

714

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

715

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

716

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

717

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

718

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

719

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

720

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

721

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

722

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

723

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

724

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

725

First-principles rotation–vibration spectrum of water above dissociation

726

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

727

First-principles simulation of phosphorus-selenium systems

728

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

729

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

730

First-principles simulation of vitreous systems

731

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

732

First-principles simulations of dislocation cores

733

First-principles simulations of dislocation cores

734

First-principles simulations of H centers in CaF2

735

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

736

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

737

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

738

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

739

First-principles statistical mechanics approach to step decoration at surfaces

740

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

741

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

742

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

743

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

744

First-principles studies of Al–Ni intermetallic compounds

745

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

746

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

747

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

748

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

749

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

750

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

751

First-principles studies of lithium hydride series for hydrogen storage

752

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

753

First-principles studies of Ni–Ta intermetallic compounds

754

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

755

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

756

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

757

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)

758

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

759

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

760

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

761

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

762

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

763

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

764

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

765

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

766

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

767

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

768

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

769

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

770

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

771

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

772

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

773

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

774

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

775

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

776

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

777

First-principles studies on the electronic structure of ScPd3

778

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

779

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

780

First-principles studies: Thiolated Au2Cr and Au6Cr clusters

781

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

782

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

783

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

784

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

785

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

786

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

787

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

788

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

789

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

790

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

791

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

792

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

793

First-principles study of anhydrite, polyhalite and carnallite

794

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

795

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

796

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

797

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

798

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

799

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

800

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

801

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

802

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

803

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

804

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

805

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

806

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

807

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

808

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

809

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

810

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

811

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

812

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

813

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

814

First-principles study of crystal structures of under pressure

815

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

816

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

817

First-principles study of cubic AlxGa1−xN alloys

818

First-principles study of cubic BxGa1-xN alloys

819

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

820

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

821

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

822

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

823

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

824

First-principles study of doped Si and Ge nanowires

825

First-principles study of elastic properties in perovskite PbTiO3

826

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

827

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

828

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

829

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

830

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

831

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

832

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

833

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

834

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

835

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

836

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

837

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

838

First-principles study of electronic structure and magnetic properties of

839

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

840

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

841

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

842

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

843

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

844

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

845

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

846

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

847

First-principles study of fast Na diffusion in Na3P

848

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

849

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

850

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

851

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

852

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

853

First-principles study of ground state properties of ZrH2

854

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

855

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

856

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

857

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

858

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

859

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

860

First-principles study of heavily B-doped silicon

861

First-principles study of helium trapping in cementite Fe3C

862

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

863

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

864

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

865

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

866

First-principles study of hydrogen diffusion in alpha Ti

867

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

868

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

869

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

870

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

871

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

872

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

873

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

874

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

875

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

876

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

877

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

878

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

879

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

880

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

881

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

882

First-principles study of LiBaF3 crystals containing interstitial fluoride

883

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

884

First-principles study of lithium insertion into Si10H16 cluster

885

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

886

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

887

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

888

First-principles study of martensitic transformation of IrTi alloy

889

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

890

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

891

First-principles study of metallic iron interfaces

892

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

893

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

894

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

895

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

896

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

897

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

898

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

899

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

900

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

901

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

902

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

903

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

904

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

905

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

906

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

907

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

908

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

909

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

910

First-principles study of photoconductivity in BaTiO3 with oxygen vacancies

911

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

912

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

913

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

914

First-principles study of polymorphism in Ta4AlC3

915

First-principles study of pressure effects on and

916

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

917

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

918

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

919

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

920

First-principles study of Raman intensities in semiconductor systems

921

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

922

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

923

First-principles study of shear deformation in TiAl and Ti3Al

924

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

925

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

926

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

927

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

928

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

929

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

930

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

931

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

932

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

933

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

934

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

935

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

936

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

937

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

938

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

939

First-principles study of strained 2D MoS2

940

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

941

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

942

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

943

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

944

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

945

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

946

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

947

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

948

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

949

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

950

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

951

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

952

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

953

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

954

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

955

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

956

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

957

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

958

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

959

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

960

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

961

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

962

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

963

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

964

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

965

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

966

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

967

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

968

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

969

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

970

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

971

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

972

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

973

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

974

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

975

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

976

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

977

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

978

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

979

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

980

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

981

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

982

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

983

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

984

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

985

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

986

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

987

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

988

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

989

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

990

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

991

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

992

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

993

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

994

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

995

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

996

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

997

First-principles study of the elastic properties of and alloys

998

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

999

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

1000

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

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