All Stories

  1. Calcium-atom-modified boron phosphide (BP) biphenylene as an efficient hydrogen storage material
  2. New phase of lead chalcogenide alloy: Ternary alloy PbSrSe
  3. Pressure‐induced enhancement of mechanical performance in ZrC system
  4. The effect of vacancy defects on the electromechanical properties of monolayer NiTe2 from first principles calculations
  5. Mechanical and optical properties of polymeric nitrogen achieved by compression: DFT study
  6. A first-principles study of two-dimensional NbSe2H/g-ZnO van der Waals heterostructures as a water splitting photocatalyst
  7. Metal to semiconductor transition of two-dimensional NbSe2 through hydrogen adsorption: A first-principles study
  8. Effects of oxygen variation on the improved structural stability, electronic and optical properties of ZnTeO compounds
  9. Strain-tunable electronic and magnetic properties of two-dimensional gallium nitride with vacancy defects
  10. Generation of ground‐state structures and electronic properties of ternary Al x Ti y Ni z cluste...
  11. First-principles study of monolayer Be2C as an anode material for lithium-ion batteries
  12. Biogas detection on carbon nitride sheet with embedded Mn atom: dispersion-corrected density functional theory
  13. Frequency dependent linear and nonlinear optical properties of compositionally tuned inorganic CsSnX (X = Br, I) composites
  14. The generation of ground‐state structures and electronic properties of ternary Al k Ti l Ni m cl...
  15. Elastic and electronic properties of C2N monolayer: first-principles calculation
  16. Hydrogen bond sensing ability of CdSe/ZnS colloidal quantum dots in ionic medium
  17. Selective hydrogen adsorption on a buckled carbon nitride sheet: first-principles calculation
  18. First-principles studies on the superconductivity of aluminene
  19. Molecular dynamics simulation of melting of silicene
  20. First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom
  21. Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations
  22. Studying the varied shapes of gold clusters by an elegant optimization algorithm that hybridizes the density functional tight-binding theory and the density functional theory
  23. Effects of Hubbard term correction on the structural parameters and electronic properties of wurtzite ZnO
  24. Molecular dynamics simulations and photoluminescence measurements of annealed ZnO surfaces
  25. Theory of d-Wave High Temperature Superconductivity in the Cuprates Involving Non-linear Lattice Modes
  26. Theoretical studies on mechanical and electronic properties of s-triazine sheet
  27. High-pressure phases of AlxIn1−xN compounds: First principles calculations
  28. Investigation of Melting Dynamics of Hafnium Clusters
  29. Effect of chemical interface damping and aggregation size of bare gold nanoparticles in NaCl on the plasmon resonance damping
  30. Resonance position and extinction efficiency of a single silica coated gold nanoshell when size effects of core is matter
  31. First-principles studies on the effects of halogen adsorption on monolayer antimony
  32. Thermoelectric and piezoelectric properties of the predicted AlxIn1−xN composites based on ab initio calculations
  33. Mechanical and electronic properties of graphitic carbon nitride sheet: First-principles calculations
  34. Structural relaxation of BaTiO3 slab with tetragonal (100) surface: Ab-initio comparison of different thickness
  35. Ab initio computations of the linear and nonlinear optical properties of stable compounds in AlInN system
  36. Thorough investigations of the structural and electronic properties of AlxIn1-xN ternary compound via ab initio computations
  37. Geometric and electric properties of graphitic carbon nitride sheet with embedded single manganese atom under bi-axial tensile strain
  38. Structural and response properties of all BaTiO3 phases from density functional theory using the projector-augmented-wave methods
  39. AERONET data–based determination of aerosol types
  40. Monsoonal variations in aerosol optical properties and estimation of aerosol optical depth using ground-based meteorological and air quality data in Peninsular Malaysia
  41. Ground-state structures of Hafnium clusters
  42. Guided basin-hopping search of small boron clusters with density functional theory
  43. Electronic and magnetic properties of small rhodium clusters
  44. Growth of bi- and tri-layered graphene on silicon carbide substrate via molecular dynamics simulation
  45. Influence of force constant on surface phonon polariton properties of cubic ZnS1−xSex crystals
  46. Melting behaviour of gold-platinum nanoalloy clusters by molecular dynamics simulations
  47. Molecular dynamics simulation of annealed ZnO surfaces
  48. Structural properties of small rhodium clusters
  49. Structures of 38-atom gold-platinum nanoalloy clusters
  50. Magnetic Moments due to Orbital Currents in an Electron-Lattice Model of Cuprate Superconductors
  51. Manipulating API and AOD data to distinguish transportation of aerosol at high altitude in Penang, Malaysia
  52. Multiple regression method to determine aerosol optical depth in atmospheric column in Penang, Malaysia
  53. Epitaxial growth of graphene on 6H-silicon carbide substrate by simulated annealing method
  54. X-ray diffraction experiments, luminescence measurements and first-principles GGA+U calculations on YTaO4
  55. A molecular dynamics study of the thermodynamic properties of barium zirconate
  56. Calculation of ground state energy of a “4 × 4” flux qubit Josephson junction array using diffusion quantum Monte Carlo method
  57. Molecular dynamics study of thermal expansion and isothermal compressibility of strontium titanate and barium zirconate
  58. Molecular dynamics simulation of thermodynamic and thermal transport properties of strontium titanate with improved potential parameters
  59. Surface and interface phonon polaritons of wurtzite GaN thin film grown on 6H-SiC substrate
  60. Solutions of the atmospheric, solar, and LSND neutrino anomalies from TeV scale quark-lepton unification
  61. Maximal νμ–ντ oscillations, the see-saw mechanism and the Exact Parity Model