All Stories

  1. Effect of site energy fluctuation on charge transport in disordered organic molecules

    Article • The Journal of Chemical Physics, December 2019, American Institute of Physics

    Dr Kittusamy Senthilkumar, Dr. K. NAVAMANI

  2. Adsorption of tetracyanoquinodimethane and tetrathiafulvalene on aluminium (100) surface – a first principle study of structural and electronic properties

    Article • Molecular Simulation, December 2018, Taylor & Francis

    Dr Kittusamy Senthilkumar

  3. Conversion of toluene into benzyl radical on anatase TiO 2 (0 0 1) surface

    Article • Computational and Theoretical Chemistry, September 2017, Elsevier

    Dr Kittusamy Senthilkumar

  4. N-heterocycles as corrosion inhibitors for mild steel in acid medium

    Article • Journal of Molecular Liquids, April 2016, Elsevier

    Dr Kittusamy Senthilkumar

  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

    Article • New Journal of Chemistry, January 2016, Royal Society of Chemistry

    Dr Kittusamy Senthilkumar

  6. Adsorption of RGD tripeptide on anatase (001) surface – A first principle study

    Article • Computational Materials Science, June 2015, Elsevier

    Dr Kittusamy Senthilkumar

  7. Charge Transport in Dynamically Disordered Molecular Systems: Role of Degeneracy

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Dr Kittusamy Senthilkumar, Dr. K. NAVAMANI

  8. Forth-Back Oscillated Charge Carrier Network in Dynamically Disordered Molecules

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Kittusamy Senthilkumar, Dr. K. NAVAMANI

  9. Reaction mechanism and kinetics of the degradation of bromoxynil initiated by OH radical

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Dr Kittusamy Senthilkumar

  10. Theoretical studies on charge transport and optical properties of tris(N-saclicylideneanilines)

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Dr Kittusamy Senthilkumar

  11. Theoretical studies on the quinoidal thiophene based dyes for dye sensitized solar cell and NLO applications

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Kittusamy Senthilkumar

  12. Depletion of atmospheric ozone by nitrogen dioxide: a bifurcated reaction pathway

    Article • Theoretical Chemistry Accounts, July 2013, Springer Science + Business Media

    Dr Kittusamy Senthilkumar

  13. Effect of structural fluctuations on charge carrier mobility in small molecules

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Kittusamy Senthilkumar, Dr. K. NAVAMANI

  14. Reaction mechanism and kinetics of the atmospheric oxidation of 1,4-thioxane by NO3 — A theoretical study

    Article • Canadian Journal of Chemistry, April 2012, Canadian Science Publishing

    Dr Kittusamy Senthilkumar

  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...

    Article • Inorganic Chemistry, February 2012, American Chemical Society (ACS)

    Dr Kittusamy Senthilkumar

  16. Theoretical studies on the reaction mechanism and kinetics of the atmospheric reactions of 1,4-thioxane with OH radical

    Article • Structural Chemistry, February 2012, Springer Science + Business Media

    Dr Kittusamy Senthilkumar

  17. Mechanism and kinetics of the reaction of 1,4-thioxane with O3 in the atmosphere – A theoretical study

    Article • Chemical Physics Letters, February 2012, Elsevier

    Dr Kittusamy Senthilkumar

  18. Charge transport and optical properties of discotic liquid crystalline molecules THDDP and substituted THDP

    Article • International Journal of Quantum Chemistry, April 2011, Wiley

    Dr Kittusamy Senthilkumar

  19. A theoretical study on decomposition and rearrangement reaction mechanism of trichloroacetyl chloride (CCl3COCl)

    Article • International Journal of Quantum Chemistry, October 2010, Wiley

    Dr Kittusamy Senthilkumar

  20. Reaction mechanism of cysteine proteases model compound HSH with diketone inhibitor PhCOCOCH3−nXn, (X = F, Cl,n= 0, 1, 2)

    Article • International Journal of Quantum Chemistry, October 2009, Wiley

    Dr Kittusamy Senthilkumar

  21. Lennard−Jones Parameters for B3LYP/CHARMM27 QM/MM Modeling of Nucleic Acid Bases

    Article • Journal of Chemical Theory and Computation, January 2009, American Chemical Society (ACS)

    Dr Kittusamy Senthilkumar, Dr Christopher John Woods

  22. Two-Dimensional Charge Delocalization in X-Shaped Phenylenevinylene Oligomers

    Article • Chemistry of Materials, March 2006, American Chemical Society (ACS)

    Dr Kittusamy Senthilkumar

  23. Absolute Rates of Hole Transfer in DNA

    Article • Journal of the American Chemical Society, September 2005, American Chemical Society (ACS)

    Dr Kittusamy Senthilkumar, Professor Matthias Bickelhaupt

  24. Charge Transport in Self-Organized π-Stacks of p-Phenylene Vinylene Oligomers

    Article • The Journal of Physical Chemistry B, September 2005, American Chemical Society (ACS)

    Dr Kittusamy Senthilkumar

  25. Charge Transport Properties in Discotic Liquid Crystals:  A Quantum-Chemical Insight into Structure−Property Relationships

    Article • Journal of the American Chemical Society, February 2004, American Chemical Society (ACS)

    Dr Kittusamy Senthilkumar

  26. CHAPTER 19. Theoretical Studies on Mechanism and Kinetics of Atmospheric Chemical Reactions

    Article • Royal Society of Chemistry

    Dr Kittusamy Senthilkumar