All Stories

  1. First principle study of sodium decorated graphyne
  2. NO adsorption on nickel and nickel–manganese bimetallic clusters: A density functional study
  3. Geometry, chemical reactivity and Raman spectra of gold clusters
  4. Graphyne as UV light protector
  5. Emissive bis-salicylaldiminato Schiff base ligands and their zinc(II) complexes: Synthesis, photophysical properties, mesomorphism and DFT studies
  6. Electron transport property of cobalt-centered porphyrin-armchair graphene nanoribbon (AGNR) junction
  7. Tuning the magnetic property of vacancy-defected graphyne by transition metal absorption
  8. Structure, vibrational, and optical properties of platinum cluster: a density functional theory approach
  9. Reactivity dynamics of a confined molecule in presence of an external magnetic field
  10. A first principle study of pristine and BN-doped graphyne family
  11. Reactivity dynamics of confined atoms in the presence of an external magnetic field
  12. A density functional study of chemical, magnetic and thermodynamic properties of small palladium clusters
  13. Nickel Decorated Single-Wall Carbon Nanotube as CO Sensor
  14. Interaction of Boron-Nitrogen Substitued Graphene Nanoribbon with Nucleobases: The Idea of Biosensor
  15. A tug-of-war between electronic excitation and confinement in a dynamical context
  16. A computational study of armchair nanotube
  17. The Fast Marching Method for Determining Chemical Reaction Mechanisms in Complex Systems
  18. Moving least-squares enhanced Shepard interpolation for the fast marching and string methods
  19. Electrophilicity Index
  20. Electrophilicity Index
  21. Philicity:  A Unified Treatment of Chemical Reactivity and Selectivity