All Stories

  1. Evolution of hybrid organic–inorganic perovskite materials under external pressure
  2. Unveiling the charge migration mechanism in Na2O2: implications for sodium–air batteries
  3. BC3Sheet Functionalized with Lithium-Rich Species Emerging as a Reversible Hydrogen Storage Material
  4. Revealing an unusual transparent phase of superhard iron tetraboride under high pressure
  5. Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain
  6. Mono- and co-doped NaTaO3for visible light photocatalysis
  7. Electronic density-of-states of amorphous vanadium pentoxide films: Electrochemical data and density functional theory calculations
  8. A possible mechanism for the emergence of an additional band gap due to a Ti–O–C bond in the TiO2–graphene hybrid system for enhanced photodegradation of methylene blue under visible light
  9. Stabilizing a hexagonal Ru2C via Lifshitz transition under pressure
  10. Metal-Functionalized Silicene for Efficient Hydrogen Storage
  11. Electronic and optical properties of agglomerated hydrogen terminated silicon nanoparticles
  12. Functionalization of hydrogenated silicene with alkali and alkaline earth metals for efficient hydrogen storage
  13. Relative Localization Prediction in Covalent Clusters: An Ab Initio Theory Driven Quest
  14. Optical Properties of Gallium Oxide Clusters from First-Principles Calculations
  15. First principles-based adsorption comparison of group IV elements (C, Si, Ge, and Sn) on Au(111)/Ag(111) surface
  16. Structural and Optical Properties of Oxygenated Silicon Quantum Dots
  17. Quantum Confinement Effect in Pristine and Oxygen Covered Silicon Nanocrystals with Surface States
  18. Oxygen impact on quantum confinement effect for silicon clusters in different size regimes: ab initio investigations
  19. Study of Silicon-metal Interaction in Adsorption Process: An Ab-initio Approach
  20. Structure and energetics of silicon clusters adsorbed on the Au(111) surface: a first principles study
  21. Ab-Initio Calculation for the Study of Nano Scale Silicon Based Device Structure
  22. Ab-Initio Calculation for the Study of Nano Scale Silicon Based Device Structure