All Stories

  1. Optical absorbance in multilayer two-dimensional materials: Graphene and antimonene
  2. 2D ZnX monolayers
  3. First principles study of bilayer graphene formed by zigzag nanoribbons
  4. Evidence of a graphene-like Sn-sheet on a Au(111) substrate: electronic structure and transport properties from first principles calculations
  5. Pressure and electric field-induced metallization in the phase-engineered ZrX2(X = S, Se, Te) bilayers
  6. Hybridization effects on the out-of-plane electron tunneling properties of monolayers: is h-BN more conductive than graphene?
  7. Microscopic insight into molecular orbital gating
  8. Electronic stability and electron transport properties of atomic wires anchored on the MoS2 monolayer
  9. Stacking dependent electronic structure and transport in bilayer graphene nanoribbons
  10. Boron and Boron Carbide Materials: Nanostructures and Crystalline Solids
  11. Electronic conduction in a model three-terminal molecular transistor
  12. ChemInform Abstract: Thermodynamic Stability of Novel Boron Sheet Configurations
  13. Physisorption of nucleobases on graphene: Density-functional calculations
  14. Energetics and migration of point defects in Ga 2 O 3
  15. Density Functional Calculations of Small Anionic Clusters of Group III Nitrides.
  16. ChemInform Abstract: Chemical Bonding in Group III Nitrides.
  17. Theoretical characterization of the high-pressure phases of PbF 2
  18. Modeling of the Properties of Dopants in the NLO Semiconductor CdGeAs2
  19. Atomistic Calculations of Dopant Binding Energies in ZnGeP2
  20. Ab initio study of neutral and ionized microclusters of MgO
  21. Electronic structure of alkaline-earth selenides
  22. Ab initio electronic structure of superionic conductor Li3P
  23. Embedded-cluster study of Cu + -induced lattice relaxation in alkali halides
  24. Ab Initio Study of Electronic Structure of RDX Molecular Crystal
  25. Ab initio band-structure calculations for alkaline-earth oxides and sulfides
  26. Excitonic states in pure and impurity-doped magnesium oxide
  27. Simulation of the V k center in LiF using Hartree-Fock clusters