• Recent Publications
  • Selected Papers
  • Peer Reviewed
  • Technical Reports
  1. “Theoretical investigations on the   kinetics of p-cymene + OH reaction” M. R. Dash, B. Rajakumar. Chem. Phys. Lett. 2014. (http://dx.doi.org/10.1016/j.cplett.2014.02.030)

    Molecular physics

  2. “Mechanism, Kinetics and Atmospheric fate of CF3CH=CH2, CF3CF=CH2, and CF3CF=CF2 by its reaction with OH-radicals: CVT/SCT/ISPE and hybrid meta-DFT methods.” M. Balaganesh, B. Rajakumar. Journal of Molecular Graphics and Modelling. 2014, 48, 60-69.

  3. “Rate coefficients for the gas-phase reaction of OH radical with α-Pinene: An experimental and computational study” M. R. Dash, M. Balaganesh, B. Rajakumar. Molecular Physics. 2013. DOI:10.1080/00268976.2013.840395.

    Mol. Phys.

  4. “Experimental and theoretical rate coefficients for the gas phase reaction of β-Pinene with OH radical” M. R. Dash, B. Rajakumar. Atmospheric Environment2013, 79, 161-171.

     Atmo. Env

  5. “Theoretical Investigations on the Kinetics of H-Abstraction Reactions from CF3CH (OH) CF3 by OH Radicals” G. Srinivasulu, B. Rajakumar. J. Phys. Chem. A 2013, 117, 4534-4544.

    gonu JPC1

    1. “Rate Coefficients and Reaction Mechanism for the Reaction of OH Radicals with (E)-CF3CH=CHF, (Z)-CF3CH=CHF, (E)-CF3CF=CHF, and (Z)-CF3CF=CHF between 200 and 400 K: Hybrid Density Functional Theory and Canonical Variational Transition State Theory Calculations” M. Balaganesh, B. Rajakumar. J. Phys. Chem. A 2012, 116, 9832-9842.

    Bala-JPC1

  6. Abstraction Kinetics of H-Atom by OH Radical from Pinonaldehyde: Ab Initio and Transition-State Theory Calculations” Manas Ranjan Dash and B. Rajakumar; J. Phys. Chem. A 2012, 116, 5856-5866

    pinonaldehyde

  7. “Kinetic parameters  of OH radical reaction with CH3OCH2F (HFE-161) in the temperature range of 200 – 400 K: Transition State Theory and ab initiocalculations” Veerabhadrarao Kaliginedi, Mohamad Akbar Ali and B.RajakumarInternational Journal of Quantum Chemistry 111 (2011), DOI:  10.1002/qua.23075.

  8. “Computational studies on CHF2CHFCHF2 (HFC-245ea) + OH reaction between 200 and 400 K: Gaussian-3 and transition state theory calculations” Mohamad Akbar Ali, B.RajakumarInternational Journal of Chemical Kinetics, 2011, (Accepted).

  9. “Thermodynamic and kinetic studies of hydroxyl radical reaction with bromineoxide using density functional theory” Mohamad Akbar Ali, B.Rajakumar.Computational and Theoretical Chemistry, 2011964, 283.

  10. “Kinetics of OH radical reaction with CH3CHFCH2F (HFC-245eb) between 200 and 400K: G3MP2, G3B3 and Transition State Theory Calculations” Mohamad Akbar Ali, B.Rajakumar. Journal of Molecular Structure: THEOCHEM, 2010949, 73

  11. “Rate Coefficients for the Reactions of OH with n-propanol and iso-propanol between 235 and 376K” B.Rajakumar, David C. McCabe, Ranajit K. Talukdar, A. R. Ravishankara, Int. J. Chem. Kinet201043, 10.

  12. Kinetic study of the reaction of the acetyl radical, CH3CO,  with O3 using cavity ring-down spectroscopy” Thomasz Gierczak, B.Rajakumar, John E. Flad, James B. Burkholder. Chem. Phys. Lett2010484, 160-164.

  13. “Rate coefficients for the Reaction of OH with CF3CH2CH3 (HFC-263fb) between 200 and 400K: ab initio, DFT and Transitions State Theory Calculations” Mohamad Akbar Ali, B. RajakumarJ. Comp. Chem. 201031, 500-509.

  14. “Rate coefficients for the reactions of the acetyl radical, CH3CO, with Cl2 between 253 and 384 K” Thomasz Gierczak, B.Rajakumar, John E. Flad, James B. Burkholder. Int. J. Chem. Kinet. 2009, 41543-553.

  15. “The CH3CHO quantum yield in the 248 nm photolysis of acetone, methyl ethyl ketone, and biacetyl” B.Rajakumar, Thomasz Gierczak, John E. Flad, A. R. Ravishankara, James B. Burkholder. J. Photo. Chem. Photo. Biol. A: Chemistry2008199, 336-344.

    bg Microsoft Word - Acetyl-QY-Paper-Revised2.doc

  16. “Visible absorption spectrum of acetyl radical” B. Rajakumar, Thomas Gericzak, John E. Flad, A. R. Ravishankara, James B. Burkholder, J. Phys. Chem. A. 2007111, 8950-8958. (Cover page Article, issue 37).

    cover_large

  17. “Kinetics of Quenching of OH (v=1) and OD (v=1) by H2O and D2O from 260 to 370K”; David C. McCabe, B.Rajakumar, P. Marshall, I. W. M. Smith, A. R. Ravishankara. Phys. Chem. Chem. Phys20068, 4563.

  18. “Rate coefficients for the relaxation of OH(v=1) by O2at Temperatures from 204 – 371 K and by NO2 from 243 – 372 K. David C. McCabe,B.Rajakumar, I. W. M. Smith, A. R. Ravishankara. Chem. Phys. Lett2006, 421111-117.

  19. “Kinetics of the reaction of OH radical with CF3CH2CH3, CHF2CHFCHF2 and CF3CHFCHF2 in the temperature range of 238-375K”; B. Rajakumar, R. W. Portmann, James B. Burkholder, A. R. Ravishankara. J. Phys. Chem. A. 2006110, 6724.

  20. “Rate Coefficients for the Reaction of hydroxyl radical with FCH2CH2OH between 250 and 355K”; B. Rajakumar, Robert W. Portmann, James B. Burkholder, A. R. Ravishankara. Phys. Chem. Chem. Phys20057, 2498-2505.

  21. Ab initio, DFT and transition state theory calculations on 1, 2-HF, HCI and CIF elimination reactions from CH2F–CH2Cl”. B.Rajakumar, E. Arunan. Phys. Chem. Chem. Phys20035, 3897-3904.

  22. “Thermal decomposition of 2-fluoroethanol: A Shock Tube and ab initio study”. B.Rajakumar, K. P. J. Reddy, E. Arunan. J. Phys. Chem. A2003107, 9782- 9793.

  23. “Chemical kinetics studies at high temperature using Shock Tubes”. B.Rajakumar, D. Anandraj, K. P. J. Reddy and E. Arunan. J. Ind. Inst. Sci. 2002, 82, 37.

  24. “Unimolecular HCl elimination from 1,2-dichloroethane: A Single Pulse Shock Tube and ab initio study”. B.Rajakumar, K. P. J. Reddy, E. Arunan. J. Phys. Chem. A 2002, 106, 8366..

  1. Characterization of the visible absorption spectrum of acetyl radical, CH3CHO, using Cavity Ring Down Spectroscopy”. B.Rajakumar, T. Gierczak, J. Flad, A. R. Ravishankara, J. B. Burkholder. Presented in 19th International Symposium on Gas Kinetics, Orleans, France, July 22-27, 2006.

  2. “Temperature dependent Rate Coefficients for the Removal of OH (v=1) by several species. David C. McCabe, B.Rajakumar, I. W. M. Smith, A. R. Ravishankara, Presented in the 18th International Symposium on Gas Kinetics, Bristol, UK, 2004.

  3. Temperature dependent rate coefficients for removal of OH (v=1) by acetone and benzene, David C. McCabe, B.Rajakumar, I. W. M. Smith, A. R. Ravishankara, Presented in 228th ACS National Meeting, August 22-26, 2004 Philadelphia, PA, U.S.A.

  4. “Kinetics of the reaction of OH radical with n-propanol and iso-propanol in the temperature range of 235-375K”; B.Rajakumar, David C. McCabe, Ranajit K. Talukdar, A. R. Ravishankara, Presented in 228th ACS National Meeting, August 22-26, 2004. Philadelphia, PA, U.S.A.

  5. “Thermal decomposition of 2-haloethanols: a single pulse shock tube study” B.Rajakumar, K. P. J. Reddy, E. Arunan. 8th International workshop on Shock Tube Technology, Bangalore, India 11-14th September 2002.

  1. “Thermal decomposition of haloethanols”; B.Rajakumar, K. P. J. Reddy, E. Arunan. 24th International Symposium on Shock Waves, Beijing, China, July 2004.

  2. “Single Pulse Shock Tube Studies of 1,2-dichloroethane pyrolysis”, B.Rajakumar, K. P. J. Reddy, E. Arunan. 23rd International Symposium on Shock Waves, University of Texas at Arlington, Texas, U.S.A, 2001.

  1. “Simulation of the Performance of the IISc Chemical Kinetics Shock Tube” David J. Mee, Peter A Jacobs, K. P. J. Reddy, B.Rajakumar and E.Arunan. Research report No. 2002HTCKL2, February 2004. Department of Mechanical Engineering, University of Queensland, Australia and, Department of Aerospace Engineering, Indian Institute of Science, Bangalore.

  2. “Construction of Laser Schlieren facility for Chemical Kinetic Studies in a Shock Tube” K. P. J. Reddy, D. Anandraj, B.Rajakumar and E.Arunan. Research report No. 2002HTCKL1, July 2002; Department of Aerospace Engineering and Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore, India.