All Stories

  1. Synthesis, mesophase behavior, and computational studies of dimers composed of three-ring rod-shaped ester-imine linkage monomeric unit
  2. Bandgap prediction of non-metallic crystals through machine learning approach
  3. Density Functional Theory Studies of van der Waals Heterostructures Comprised of MoSi2P4 and BAs Monolayers for Solar Cell Applications
  4. Foreword for the Festschrift on the occasion of the 65th birthday of Professor Pratim Kumar Chattaraj
  5. Density functional theory study of the electronic and optical properties of pentagraphyne nanotubes
  6. Aromatic Superatoms
  7. Favipiravir drug molecule adsorbed graphyne as a promising drug delivery vehicle for anti-viral treatment
  8. On the study of dye-sensitized solar cells with high light harvesting efficiency and correlation of its chemical reactivity parameters with overall performance
  9. Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations
  10. Mononuclear photoluminescent salicylaldimato copper(II) complex: synthesis, characterization, mesomorphic investigation and DFT study
  11. Reactivity of diamanes against oxidation: A DFT study
  12. Copper decorated graphyne as a promising nanocarrier for cisplatin anti-cancer drug: A DFT study
  13. Chemical reactivity in confined environment
  14. Bilayer CdS Structure: A Promising Candidate for Photocatalytic and Optoelectronic Applications
  15. Thermoelectric properties of pentagraphene
  16. Designing of PC31BM‐based acceptors for dye‐sensitized solar cell
  17. MoSe2/multiwalled carbon nanotube composite for ammonia sensing in natural humid environment
  18. Two-Dimensional Pentagraphyne as a High-Performance Anode Material for Li/Na-Ion Rechargeable Batteries
  19. High capacitance twin‐graphene anode material for magnesium ion battery
  20. Highly Selective Ethyl Mercaptan Sensing Using a MoSe2/SnO2 Composite at Room Temperature
  21. Photophysical investigation of a donor-acceptor based Schiff base in solvents of varying polarities
  22. Electronic and transport property of two-dimensional boron phosphide sheet
  23. A new N2O2-donor compartmental Schiff base ligand and its cadmium(II) complex: synthesis, mesogenic and photoluminescent properties
  24. Solvent Effects on the Photophysical Properties of a Donor–acceptor Based Schiff Base
  25. Selective N,N-Dimethylformamide Vapor Sensing Using MoSe2/Multiwalled Carbon Nanotube Composites at Room Temperature
  26. Transition metal doped fullerene C20: A promising hydrogen storage device
  27. Boron-phosphorous doped graphyne: A near-infrared light absorber
  28. Foreword for the Festschrift on the occasion of the 60th birthday of Professor Pratim Kumar Chattaraj
  29. Influence of noble gas atoms on B12N12 fullerene: A DFT study
  30. Donor-acceptor decorated graphyne: A promising candidate for nonlinear optical application
  31. Theoretical investigation of electronic, vibrational, and nonlinear optical properties of 4-fluoro-4-hydroxybenzophenone
  32. A first principle study of phosphorous doped graphyne
  33. Electron transport property of tetrathiafulvalene molecule
  34. Confinement of water molecule inside (2, 2) graphyne nanotube
  35. First principle study of sodium decorated graphyne
  36. Graphyne as UV light protector
  37. Electronic and optical properties of pristine and boron–nitrogen doped graphyne nanotubes
  38. Electron transport property of cobalt-centered porphyrin-armchair graphene nanoribbon (AGNR) junction
  39. A first principle study of pristine and BN-doped graphyne family
  40. Nickel Decorated Single-Wall Carbon Nanotube as CO Sensor
  41. A computational study of armchair nanotube
  42. Electrophilicity Index
  43. Electrophilicity Index