All Stories

  1. Effect of site energy fluctuation on charge transport in disordered organic molecules
  2. Adsorption of tetracyanoquinodimethane and tetrathiafulvalene on aluminium (100) surface – a first principle study of structural and electronic properties
  3. Conversion of toluene into benzyl radical on anatase TiO 2 (0 0 1) surface
  4. N-heterocycles as corrosion inhibitors for mild steel in acid medium
  5. Structural diversity in aroylthiourea copper complexes – formation and biological evaluation of [Cu(i)(μ-S)SCl]2, cis-Cu(ii)S2O2, trans-Cu(ii)S2O2and Cu(i
  6. Adsorption of RGD tripeptide on anatase (001) surface – A first principle study
  7. Charge Transport in Dynamically Disordered Molecular Systems: Role of Degeneracy
  8. Forth-Back Oscillated Charge Carrier Network in Dynamically Disordered Molecules
  9. Reaction mechanism and kinetics of the degradation of bromoxynil initiated by OH radical
  10. Theoretical studies on charge transport and optical properties of tris(N-saclicylideneanilines)
  11. Theoretical studies on the quinoidal thiophene based dyes for dye sensitized solar cell and NLO applications
  12. Depletion of atmospheric ozone by nitrogen dioxide: a bifurcated reaction pathway
  13. Effect of structural fluctuations on charge carrier mobility in small molecules
  14. Reaction mechanism and kinetics of the atmospheric oxidation of 1,4-thioxane by NO3 — A theoretical study
  15. Copper Ion Mediated Selective Cleavage of C–S Bond in Ferrocenylthiosemicarbazone Forming Mixed Geometrical [(PPh3)Cu(μ-S)2Cu(PPh3)2] Having Cu2S2 Core: Toward a New Avenue in Copper–Sul...
  16. Theoretical studies on the reaction mechanism and kinetics of the atmospheric reactions of 1,4-thioxane with OH radical
  17. Mechanism and kinetics of the reaction of 1,4-thioxane with O3 in the atmosphere – A theoretical study
  18. Charge transport and optical properties of discotic liquid crystalline molecules THDDP and substituted THDP
  19. A theoretical study on decomposition and rearrangement reaction mechanism of trichloroacetyl chloride (CCl3COCl)
  20. Reaction mechanism of cysteine proteases model compound HSH with diketone inhibitor PhCOCOCH3−nXn, (X = F, Cl,n= 0, 1, 2)
  21. Lennard−Jones Parameters for B3LYP/CHARMM27 QM/MM Modeling of Nucleic Acid Bases
  22. Two-Dimensional Charge Delocalization in X-Shaped Phenylenevinylene Oligomers
  23. Absolute Rates of Hole Transfer in DNA
  24. Charge Transport in Self-Organized π-Stacks of p-Phenylene Vinylene Oligomers
  25. Charge Transport Properties in Discotic Liquid Crystals:  A Quantum-Chemical Insight into Structure−Property Relationships
  26. CHAPTER 19. Theoretical Studies on Mechanism and Kinetics of Atmospheric Chemical Reactions