Publications

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  • Recent Publications
  • 2019
  • 2011-2018
  • 2006 - 2010
  • 2000 - 2005
  1. “Excited state C–N bond dissociation and cyclization of tri-aryl amine-based OLED materials: a theoretical investigation.” J. Vijaya sundar, V. Subramanian and B. Rajakumar. Phys. Chem. Chem. Phys., 2019,21, 438-447.Link
    Year of Publication : 2019
  2. “Cl Atom Initiated Photo-oxidation of Mono-chlorinated Propanes To Form Carbonyl Compounds: A Kinetic and Mechanistic Approach”. A. Kumar and B. Rajakumar, J. Phys. Chem. A, 2019, 4, 723-741.Link
    Year of Publication : 2019
  3. “Experimental and theoretical investigations on the photo-oxidation reaction of OH radicals with 2, 3-dimethyl-1, 3-butadiene in gas phase”. S. Vijayakumar and B. Rajakumar, Indian J. Chem. 2019, 58B, 209-218.Link
    Year of Publication : 2019
  4. “A dual level direct dynamics study for the reaction of CF2=CHCF3 (HFC-1225zc) and CF2=CHCF2CF3 (HFC-1327cz) towards OH radicals”. P. Gupta and B. Rajakumar, Chemistry Select 2019. (Just Accepted!)
    Year of Publication : 2019
  5. “A theoretical insight on the kinetics for the reaction of (E)-/(Z)-CHF=CF(CF2)x=1,2CF3 with OH radicals under tropospheric conditions”. P. Gupta and B. Rajakumar, J. Fluorine Chem. 2019. (Just Accepted!)
    Year of Publication : 2019
  6. “Kinetic investigations on the gas phase reaction of 2,2,2-trifluoroethylbutyrate with OH radicals: An experimental and theoretical study” G. Srinivasulu, S. Vijayakumar and B. Rajakumar. Chemistry Select 2018, 3, 4480-4489.Link
    Year of Publication : 2018
  7. “Thermochemistry and Kinetic Studies on the Autoignition of 2-Butanone: A Computational Study.” S. Kuzhanthaivelan and B. Rajakumar. J. Phys. Chem. A. 2018, 122, 6134-6146.Link
    Year of Publication : 2018
  8. “Temperature-Dependent Kinetics of the Reaction of a Criegee Intermediate with Propionaldehyde: A Computational Investigation.” R. Kaipara and B. Rajakumar. J. Phys. Chem. A. 2018, 122, 8433-8445.Link
    Year of Publication : 2018
  9. “Photo Oxidation Reaction Kinetics of Ethyl Propionate with Cl Atom and Formation of Propionic Acid.” R. C. Balan and B. Rajakumar. J. Phys. Chem. A. 2018, 122, 8274-8285.Link
    Year of Publication : 2018
  10. “Cl-initiated photo-oxidation reactions of methyl propionate in atmospheric condition”. R. C. Balan and B. Rajakumar. Environ. Sci. Pollut. Res. 2018, 25, 4387 – 4405.Link
    Year of Publication : 2018
  11. “Experimental and theoretical investigations on the reaction of 1,3-butadiene with Cl atom in the gas phase”. S. Vijayakumar and B. Rajakumar, J. Phys. Chem. A. 2017, 121, 1976−84.Link
    Year of Publication : 2017
  12. “Addition and abstraction kinetics of H atom with propylene and isobutylene between 200 and 2500 K: A DFT study”. A. Parandaman and B. Rajakumar, Chemical Physics, 2017, 491, 82-94.Link
    Year of Publication : 2017
  13. “Kinetic investigations of Cl atoms initiated photo oxidation reactions of cyclic unsaturated hydrocarbons in the gas phase: an experimental and theoretical study”. S. Vijayakumar, C. B. Ramya, A. Kumar and B. Rajakumar, New Journal of Chemistry, 2017, 41, 7491 – 7505.Link
    Year of Publication : 2017
  14. “An Experimental and Computational Study on the Cl Atom Initiated Photo-Oxidization Reactions of Butenes in the Gas Phase”. S. Vijayakumar and B. Rajakumar, J. Phys. Chem. A, 2017, 121, 5487–99.Link
    Year of Publication : 2017
  15. “Shock tube study and RRKM calculations on thermal decomposition of 2-chloroethyl methyl ether”. A. Parandaman and B. Rajakumar, Combustion and Flame, 2017, 186, 263-276.Link
    Year of Publication : 2017
  16. “Experimental and RRKM investigations on the degradation of ethyl formate”, B. Rajakumar, M. Balaganseh and A. Parandaman, ChemistrySelect 2017, 2, 11603 – 11614.Link
    Year of Publication : 2017
  17. “Experimental and computational kinetic investigations for the reactions of Cl atoms with unsaturated ketones in gas phase” S. Vijayakumar, Avinash Kumar and B. Rajakumar. New J. Chem., 2017,41, 14299-14314.Link
    Year of Publication : 2017
  18. “Kinetic investigations on the chlorine atom sensitized photo-oxidization reactions with a series of 1-alkenes in troposphere.” S. Vijayakumar and B. Rajakumar, Environ. Sci. Pollut. Res. 2018, 25, 4387-4405.Link
    Year of Publication : 2017
  19. “Measuring Temperature of Reflected Shock Wave Using a Standard Chemical Reaction”. M. Kiran Singh, B. Rajakumar and E. Arunan, Journal of the Indian Institute of Science, 2016, 96,1.Link
    Year of Publication : 2016
  20. “Is H Atom Abstraction Important in the Reaction of Cl with 1-Alkenes?”. M. P. Walavalkar, S. Vijayakumar, A. Sharma, B. Rajakumar and S. Dhanya, J. Phys. Chem. A, 2016, 120, 4096-4107.Link
    Year of Publication : 2016
  21. “Rate coefficients for hydrogen abstraction reaction of pinonaldehyde (C10H16O2) with Cl atoms between 200 and 400 K: A DFT study”. G. Srinivasulu and B. Rajakumar, J. Chem. Sci., 2016, 128, 977-989.Link
    Year of Publication : 2016
  22. “Kinetics of the thermal decomposition of tetramethylsilane behind the reflected shock waves between 1058 and 1194 K”. A. Parandaman and B. Rajakumar, J. Chem. Sci., 2016, 128, 573-588.Link
    Year of Publication : 2016
  23. “Thermal Decomposition of 2-Pentanol: A Shock Tube Study and RRKM Calculations”. P. Arathala and B. Rajakumar, J. Phys. Chem. A, 2016, 120(41), 8024-8036.Link
    Year of Publication : 2016
  24. “Kinetic investigations of chlorine atom initiated photo oxidation reactions of 2,3-dimethyl-1,3- butadiene in the gas phase: an experimental and theoretical study”. S. Vijayakumar and B. Rajakumar, RSC Adv., 2016, 6, 67739-50.Link
    Year of Publication : 2016
  25. Abstraction and addition kinetics of C2H radicals with CH4, C2H6, C3H8, C2H4, and C3H6: CVT/SCT/ISPE and hybrid meta-DFT methods”. Dash M. R., Rajakumar B., Phys Chem Chem Phys, 2015, 17, 5, 3142-3156.Link
    Year of Publication : 2015
  26. “Theoretical investigations of the gas phase reaction of limonene (C10H16) with OH radical”. M.R. Dash and B. Rajakumar, Molecular Physics, 2015, 113, 21, 3202-15.Link
    Year of Publication : 2015
  27. “Experimental and computational investigation on the gas phase reaction of p-cymene with Cl atoms”. Dash, M.R., Srinivasulu, G., Rajakumar, B., J. Phys. Chem. A, 2015, 119, 4, 559-570.Link
    Year of Publication : 2015
  28. “Gas Phase Kinetics of 2, 2, 2-trifluoroethylbutyrate with Cl Atom: An Experimental and Theoretical Study”. G. and Rajakumar B., J. Phys. Chem. A, 2015, 119, 9294-9306.Link
    Year of Publication : 2015
  29. “Experimental and theoretical study on thermal decomposition of methyl butanoate behind reflected shock waves”. A. Parandaman, M. Balaganesh and B. Rajakumar, RSC Adv., 2015, 5, 86536-50.Link
    Year of Publication : 2015
  30. “Reaction kinetics of Cl atoms with limonene: An experimental and theoretical study”. M. R. Dash and B. Rajakumar, Atmos. Environ., 2014, 99, 183.Link
    Year of Publication : 2014
  31. “Experimental and computational investigation on the gas phase reaction of ethyl formate with Cl atoms”. Balaganesh, M., Dash, M.R., Rajakumar, B.; J. Phys. Chem. A 2014, 118, 28, 5272-5278.Link
    Year of Publication : 2014
  32. “Rate coefficients for the gas-phase reaction of OH radical with alpha-pinene: An experimental and computational study”. Dash, M.R., Balaganesh,M., Rajakumar, B.; Molecular Physics, 112, 11, 2014, 1495-1511.Link
    Year of Publication : 2014
  33. “Theoretical investigations on the kinetics of p-cymene + OH reaction”. Dash, M.R., Rajakumar, B.; Chem Phys Lett, 597, 2014, 75-85.Link
    Year of Publication : 2014
  34. “Mechanism, kinetics and atmospheric fate of CF3CHCH2, CF3CFCH2, and CF3CFCF2 by its reaction with OH-radicals: CVT/SCT/ISPE and hybrid meta-DFT methods”. Balaganesh,M., Rajakumar, B.; Journal of Molecular Graphics and Modelling, 48, 2014, 60-69.Link
    Year of Publication : 2014
  35. “Thermal decomposition of 1-chloropropane behind the reflected shock waves in the temperature range of 1015-1220 K: Single pulse shock tube and computational studies”. Sudhakar, G., Rajakumar, B.; J. Chem. Sci., 126, 4, 2014, 897-909.Link
    Year of Publication : 2014
  36. “Experimental and theoretical rate coefficients for the gas phase reaction of beta-Pinene with OH radical”. Dash, M.R., Rajakumar, B; Atmos Environ, 79, 2013, 161-171.Link
    Year of Publication : 2013
  37. “Theoretical investigations on the kinetics of H-abstraction reactions from CF3CH(OH)CF3 by OH radicals”. Srinivasulu G., Rajakumar B., J Phys Chem A, 117, 22, 2013, 4534-4544.Link
    Year of Publication : 2013
  38. “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”. Balaganesh M., Rajakumar B., J. Phys. Chem. A, 2012, 116, 40, 9835-42.Link
    Year of Publication : 2012
  39. “Kinetic parameters for the reaction of OH radical initiated atmospheric oxidation of (E)-2-pentenal: Ab initio and transition state theory calculations”. Upendra, B., Lakshmi Prasanna, D.S., Rajakumar, B., Current Science 2012, 102, 3, 460-469.Link
    Year of Publication : 2012
  40. “Thermodynamic and kinetic studies of hydroxyl radical reaction with bromineoxide using density functional theory”. Mohamad Akbar Ali, B.Rajakumar. Computational and Theoretical Chemistry, 2011, 964, 283.Link
    Year of Publication : 2011
  41. “Computational studies on CHF2CHFCHF2 (HFC-245ea) + OH reaction between 200 and 400 K”. Mohamad Akbar Ali, B.Rajakumar. Int. J. Chem. Kinet. 2011, 43, 418-430.Link
    Year of Publication : 2011
  42. “Kinetic parameters of OH radical reaction with CH3OCH2F (HFE-161) in the temperature range of 200 400 K: Transition State Theory and ab initio calculations”. Veerabhadrarao Kaliginedi, Mohamad Akbar Ali and B.Rajakumar. International Journal of Quantum Chemistry, 2011, 112, 1066-77.Link
    Year of Publication : 2011
  43. “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.Link
    Year of Publication : 2011
  44. Kinetic parameters of abstraction reactions of OH radical with ethylene, fluoroethylene, cis- and trans-1,2-difluoroethylene and 1,1-difluoroethylene, in the temperature range of 200-400 K: Gaussian-3/B3LYP theory”. Ali, M. A., Upendra, B., Rajakumar, B. ,Chem Phys Lett, 2011, 511, 4-6, 440-446.Link
    Year of Publication : 2011
  45. “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. Rajakumar. J. Comp. Chem. 2010, 31, 500-509.Link
    Year of Publication : 2010
  46. “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. Lett. 2010, 484, 160-164.Link
    Year of Publication : 2010
  47. “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. Kinet. 2010, 43, 10.Link
    Year of Publication : 2010
  48. “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, 2010, 949, 73.Link
    Year of Publication : 2010
  49. 30th International Symposium on Shock Waves (ISSW)Link
    Year of Publication : 2010
  50. “Rate coefficients for the reactions of the acetyl radical, CH3CO, with Cl2 between 253 and 384K”. Thomasz Gierczak, B.Rajakumar, John E. Flad, James B. Burkholder. Int. J. Chem. Kinet. 2009, 41, 543-553.Link
    Year of Publication : 2009
  51. “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: Chemistry, 2008, 199, 336-344.Link
    Year of Publication : 2008
  52. “Visible absorption spectrum of acetyl radical”. B. Rajakumar, Thomas Gericzak, John E. Flad, A. R. Ravishankara, James B. Burkholder, J. Phys. Chem. A. 2007, 111, 8950-8958. (Cover Page Article, Issue 37)

    Link
    Year of Publication : 2007
  53. “Rate Coefficients for the Reactions of OH with CF3CH2CH3 (HFC-263fb), CF3CHFCH2F (HFC-245eb), and CHF2CHFCHF2 (HFC-245ea) between 238 and 375 K”. B. Rajakumar, R. W. Portmann, James B. Burkholder, A. R. Ravishankara. J. Phys. Chem. A. 2006, 110, 6724-31.Link
    Year of Publication : 2006
  54. “Rate coefficients for the relaxation of OH(v=1) by O2 at 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. Lett. 2006, 421, 111-117.Link
    Year of Publication : 2006
  55. “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. Phys. 2006, 8, 4563-94.Link
    Year of Publication : 2006
  56. “Rate coefficients for the OH + CFH2CH2OH reaction between 238 and 355 K”. B. Rajakumar, Robert W. Portmann, James B. Burkholder, A. R. Ravishankara. Phys. Chem. Chem. Phys. 2005, 7, 2498-2505.Link
    Year of Publication : 2005
  57. “Thermal decomposition of 2-fluoroethanol: A Shock Tube and ab initio study”. B.Rajakumar, K. P. J. Reddy, E. Arunan. J. Phys. Chem. A. 2003, 107, 9782- 9793.Link
    Year of Publication : 2003
  58. “Ab initio, DFT and transition state theory calculations on 1, 2-HF, HCI and CIF elimination reactions from CH2FCH2Cl”. B.Rajakumar, E. Arunan. Phys. Chem. Chem. Phys. 2003, 5, 3897-3904.Link
    Year of Publication : 2003
  59. “Unimolecular HCl elimination from 1,2-dichloroethane: A Single Pulse Shock Tube and ab initio study”. B. Rajakumar, K. P. J. Reddy and E. Arunan., J. Phys. Chem. A, 2002, 106, 8366.Link
    Year of Publication : 2002
  60. “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.Link
    Year of Publication : 2002
  1. “Excited state C–N bond dissociation and cyclization of tri-aryl amine-based OLED materials: a theoretical investigation.” J. Vijaya sundar, V. Subramanian and B. Rajakumar. Phys. Chem. Chem. Phys., 2019,21, 438-447.Link
    Year of Publication : 2019
  2. “Cl Atom Initiated Photo-oxidation of Mono-chlorinated Propanes To Form Carbonyl Compounds: A Kinetic and Mechanistic Approach”. A. Kumar and B. Rajakumar, J. Phys. Chem. A, 2019, 4, 723-741.Link
    Year of Publication : 2019
  3. “Experimental and theoretical investigations on the photo-oxidation reaction of OH radicals with 2, 3-dimethyl-1, 3-butadiene in gas phase”. S. Vijayakumar and B. Rajakumar, Indian J. Chem. 2019, 58B, 209-218.Link
    Year of Publication : 2019
  4. “A dual level direct dynamics study for the reaction of CF2=CHCF3 (HFC-1225zc) and CF2=CHCF2CF3 (HFC-1327cz) towards OH radicals”. P. Gupta and B. Rajakumar, Chemistry Select 2019. (Just Accepted!)
    Year of Publication : 2019
  5. “A theoretical insight on the kinetics for the reaction of (E)-/(Z)-CHF=CF(CF2)x=1,2CF3 with OH radicals under tropospheric conditions”. P. Gupta and B. Rajakumar, J. Fluorine Chem. 2019. (Just Accepted!)
    Year of Publication : 2019
  6. “Kinetic investigations on the gas phase reaction of 2,2,2-trifluoroethylbutyrate with OH radicals: An experimental and theoretical study” G. Srinivasulu, S. Vijayakumar and B. Rajakumar. Chemistry Select 2018, 3, 4480-4489.Link
    Year of Publication : 2018
  7. “Thermochemistry and Kinetic Studies on the Autoignition of 2-Butanone: A Computational Study.” S. Kuzhanthaivelan and B. Rajakumar. J. Phys. Chem. A. 2018, 122, 6134-6146.Link
    Year of Publication : 2018
  8. “Temperature-Dependent Kinetics of the Reaction of a Criegee Intermediate with Propionaldehyde: A Computational Investigation.” R. Kaipara and B. Rajakumar. J. Phys. Chem. A. 2018, 122, 8433-8445.Link
    Year of Publication : 2018
  9. “Photo Oxidation Reaction Kinetics of Ethyl Propionate with Cl Atom and Formation of Propionic Acid.” R. C. Balan and B. Rajakumar. J. Phys. Chem. A. 2018, 122, 8274-8285.Link
    Year of Publication : 2018
  10. “Cl-initiated photo-oxidation reactions of methyl propionate in atmospheric condition”. R. C. Balan and B. Rajakumar. Environ. Sci. Pollut. Res. 2018, 25, 4387 – 4405.Link
    Year of Publication : 2018
  11. “Experimental and theoretical investigations on the reaction of 1,3-butadiene with Cl atom in the gas phase”. S. Vijayakumar and B. Rajakumar, J. Phys. Chem. A. 2017, 121, 1976−84.Link
    Year of Publication : 2017
  12. “Addition and abstraction kinetics of H atom with propylene and isobutylene between 200 and 2500 K: A DFT study”. A. Parandaman and B. Rajakumar, Chemical Physics, 2017, 491, 82-94.Link
    Year of Publication : 2017
  13. “Kinetic investigations of Cl atoms initiated photo oxidation reactions of cyclic unsaturated hydrocarbons in the gas phase: an experimental and theoretical study”. S. Vijayakumar, C. B. Ramya, A. Kumar and B. Rajakumar, New Journal of Chemistry, 2017, 41, 7491 – 7505.Link
    Year of Publication : 2017
  14. “An Experimental and Computational Study on the Cl Atom Initiated Photo-Oxidization Reactions of Butenes in the Gas Phase”. S. Vijayakumar and B. Rajakumar, J. Phys. Chem. A, 2017, 121, 5487–99.Link
    Year of Publication : 2017
  15. “Shock tube study and RRKM calculations on thermal decomposition of 2-chloroethyl methyl ether”. A. Parandaman and B. Rajakumar, Combustion and Flame, 2017, 186, 263-276.Link
    Year of Publication : 2017
  16. “Experimental and RRKM investigations on the degradation of ethyl formate”, B. Rajakumar, M. Balaganseh and A. Parandaman, ChemistrySelect 2017, 2, 11603 – 11614.Link
    Year of Publication : 2017
  17. “Experimental and computational kinetic investigations for the reactions of Cl atoms with unsaturated ketones in gas phase” S. Vijayakumar, Avinash Kumar and B. Rajakumar. New J. Chem., 2017,41, 14299-14314.Link
    Year of Publication : 2017
  18. “Kinetic investigations on the chlorine atom sensitized photo-oxidization reactions with a series of 1-alkenes in troposphere.” S. Vijayakumar and B. Rajakumar, Environ. Sci. Pollut. Res. 2018, 25, 4387-4405.Link
    Year of Publication : 2017
  19. “Measuring Temperature of Reflected Shock Wave Using a Standard Chemical Reaction”. M. Kiran Singh, B. Rajakumar and E. Arunan, Journal of the Indian Institute of Science, 2016, 96,1.Link
    Year of Publication : 2016
  20. “Is H Atom Abstraction Important in the Reaction of Cl with 1-Alkenes?”. M. P. Walavalkar, S. Vijayakumar, A. Sharma, B. Rajakumar and S. Dhanya, J. Phys. Chem. A, 2016, 120, 4096-4107.Link
    Year of Publication : 2016
  21. “Rate coefficients for hydrogen abstraction reaction of pinonaldehyde (C10H16O2) with Cl atoms between 200 and 400 K: A DFT study”. G. Srinivasulu and B. Rajakumar, J. Chem. Sci., 2016, 128, 977-989.Link
    Year of Publication : 2016
  22. “Kinetics of the thermal decomposition of tetramethylsilane behind the reflected shock waves between 1058 and 1194 K”. A. Parandaman and B. Rajakumar, J. Chem. Sci., 2016, 128, 573-588.Link
    Year of Publication : 2016
  23. “Thermal Decomposition of 2-Pentanol: A Shock Tube Study and RRKM Calculations”. P. Arathala and B. Rajakumar, J. Phys. Chem. A, 2016, 120(41), 8024-8036.Link
    Year of Publication : 2016
  24. “Kinetic investigations of chlorine atom initiated photo oxidation reactions of 2,3-dimethyl-1,3- butadiene in the gas phase: an experimental and theoretical study”. S. Vijayakumar and B. Rajakumar, RSC Adv., 2016, 6, 67739-50.Link
    Year of Publication : 2016
  25. Abstraction and addition kinetics of C2H radicals with CH4, C2H6, C3H8, C2H4, and C3H6: CVT/SCT/ISPE and hybrid meta-DFT methods”. Dash M. R., Rajakumar B., Phys Chem Chem Phys, 2015, 17, 5, 3142-3156.Link
    Year of Publication : 2015
  26. “Theoretical investigations of the gas phase reaction of limonene (C10H16) with OH radical”. M.R. Dash and B. Rajakumar, Molecular Physics, 2015, 113, 21, 3202-15.Link
    Year of Publication : 2015
  27. “Experimental and computational investigation on the gas phase reaction of p-cymene with Cl atoms”. Dash, M.R., Srinivasulu, G., Rajakumar, B., J. Phys. Chem. A, 2015, 119, 4, 559-570.Link
    Year of Publication : 2015
  28. “Gas Phase Kinetics of 2, 2, 2-trifluoroethylbutyrate with Cl Atom: An Experimental and Theoretical Study”. G. and Rajakumar B., J. Phys. Chem. A, 2015, 119, 9294-9306.Link
    Year of Publication : 2015
  29. “Experimental and theoretical study on thermal decomposition of methyl butanoate behind reflected shock waves”. A. Parandaman, M. Balaganesh and B. Rajakumar, RSC Adv., 2015, 5, 86536-50.Link
    Year of Publication : 2015
  1. “Excited state C–N bond dissociation and cyclization of tri-aryl amine-based OLED materials: a theoretical investigation.” J. Vijaya sundar, V. Subramanian and B. Rajakumar. Phys. Chem. Chem. Phys., 2019,21, 438-447.Link
    Year of Publication : 2019
  2. “Cl Atom Initiated Photo-oxidation of Mono-chlorinated Propanes To Form Carbonyl Compounds: A Kinetic and Mechanistic Approach”. A. Kumar and B. Rajakumar, J. Phys. Chem. A, 2019, 4, 723-741.Link
    Year of Publication : 2019
  3. “Experimental and theoretical investigations on the photo-oxidation reaction of OH radicals with 2, 3-dimethyl-1, 3-butadiene in gas phase”. S. Vijayakumar and B. Rajakumar, Indian J. Chem. 2019, 58B, 209-218.Link
    Year of Publication : 2019
  4. “A dual level direct dynamics study for the reaction of CF2=CHCF3 (HFC-1225zc) and CF2=CHCF2CF3 (HFC-1327cz) towards OH radicals”. P. Gupta and B. Rajakumar, Chemistry Select 2019. (Just Accepted!)
    Year of Publication : 2019
  5. “A theoretical insight on the kinetics for the reaction of (E)-/(Z)-CHF=CF(CF2)x=1,2CF3 with OH radicals under tropospheric conditions”. P. Gupta and B. Rajakumar, J. Fluorine Chem. 2019. (Just Accepted!)
    Year of Publication : 2019
  1. “Kinetic investigations on the gas phase reaction of 2,2,2-trifluoroethylbutyrate with OH radicals: An experimental and theoretical study” G. Srinivasulu, S. Vijayakumar and B. Rajakumar. Chemistry Select 2018, 3, 4480-4489.Link
    Year of Publication : 2018
  2. “Thermochemistry and Kinetic Studies on the Autoignition of 2-Butanone: A Computational Study.” S. Kuzhanthaivelan and B. Rajakumar. J. Phys. Chem. A. 2018, 122, 6134-6146.Link
    Year of Publication : 2018
  3. “Temperature-Dependent Kinetics of the Reaction of a Criegee Intermediate with Propionaldehyde: A Computational Investigation.” R. Kaipara and B. Rajakumar. J. Phys. Chem. A. 2018, 122, 8433-8445.Link
    Year of Publication : 2018
  4. “Photo Oxidation Reaction Kinetics of Ethyl Propionate with Cl Atom and Formation of Propionic Acid.” R. C. Balan and B. Rajakumar. J. Phys. Chem. A. 2018, 122, 8274-8285.Link
    Year of Publication : 2018
  5. “Cl-initiated photo-oxidation reactions of methyl propionate in atmospheric condition”. R. C. Balan and B. Rajakumar. Environ. Sci. Pollut. Res. 2018, 25, 4387 – 4405.Link
    Year of Publication : 2018
  6. “Experimental and theoretical investigations on the reaction of 1,3-butadiene with Cl atom in the gas phase”. S. Vijayakumar and B. Rajakumar, J. Phys. Chem. A. 2017, 121, 1976−84.Link
    Year of Publication : 2017
  7. “Addition and abstraction kinetics of H atom with propylene and isobutylene between 200 and 2500 K: A DFT study”. A. Parandaman and B. Rajakumar, Chemical Physics, 2017, 491, 82-94.Link
    Year of Publication : 2017
  8. “Kinetic investigations of Cl atoms initiated photo oxidation reactions of cyclic unsaturated hydrocarbons in the gas phase: an experimental and theoretical study”. S. Vijayakumar, C. B. Ramya, A. Kumar and B. Rajakumar, New Journal of Chemistry, 2017, 41, 7491 – 7505.Link
    Year of Publication : 2017
  9. “An Experimental and Computational Study on the Cl Atom Initiated Photo-Oxidization Reactions of Butenes in the Gas Phase”. S. Vijayakumar and B. Rajakumar, J. Phys. Chem. A, 2017, 121, 5487–99.Link
    Year of Publication : 2017
  10. “Shock tube study and RRKM calculations on thermal decomposition of 2-chloroethyl methyl ether”. A. Parandaman and B. Rajakumar, Combustion and Flame, 2017, 186, 263-276.Link
    Year of Publication : 2017
  11. “Experimental and RRKM investigations on the degradation of ethyl formate”, B. Rajakumar, M. Balaganseh and A. Parandaman, ChemistrySelect 2017, 2, 11603 – 11614.Link
    Year of Publication : 2017
  12. “Experimental and computational kinetic investigations for the reactions of Cl atoms with unsaturated ketones in gas phase” S. Vijayakumar, Avinash Kumar and B. Rajakumar. New J. Chem., 2017,41, 14299-14314.Link
    Year of Publication : 2017
  13. “Kinetic investigations on the chlorine atom sensitized photo-oxidization reactions with a series of 1-alkenes in troposphere.” S. Vijayakumar and B. Rajakumar, Environ. Sci. Pollut. Res. 2018, 25, 4387-4405.Link
    Year of Publication : 2017
  14. “Measuring Temperature of Reflected Shock Wave Using a Standard Chemical Reaction”. M. Kiran Singh, B. Rajakumar and E. Arunan, Journal of the Indian Institute of Science, 2016, 96,1.Link
    Year of Publication : 2016
  15. “Is H Atom Abstraction Important in the Reaction of Cl with 1-Alkenes?”. M. P. Walavalkar, S. Vijayakumar, A. Sharma, B. Rajakumar and S. Dhanya, J. Phys. Chem. A, 2016, 120, 4096-4107.Link
    Year of Publication : 2016
  16. “Rate coefficients for hydrogen abstraction reaction of pinonaldehyde (C10H16O2) with Cl atoms between 200 and 400 K: A DFT study”. G. Srinivasulu and B. Rajakumar, J. Chem. Sci., 2016, 128, 977-989.Link
    Year of Publication : 2016
  17. “Kinetics of the thermal decomposition of tetramethylsilane behind the reflected shock waves between 1058 and 1194 K”. A. Parandaman and B. Rajakumar, J. Chem. Sci., 2016, 128, 573-588.Link
    Year of Publication : 2016
  18. “Thermal Decomposition of 2-Pentanol: A Shock Tube Study and RRKM Calculations”. P. Arathala and B. Rajakumar, J. Phys. Chem. A, 2016, 120(41), 8024-8036.Link
    Year of Publication : 2016
  19. “Kinetic investigations of chlorine atom initiated photo oxidation reactions of 2,3-dimethyl-1,3- butadiene in the gas phase: an experimental and theoretical study”. S. Vijayakumar and B. Rajakumar, RSC Adv., 2016, 6, 67739-50.Link
    Year of Publication : 2016
  20. Abstraction and addition kinetics of C2H radicals with CH4, C2H6, C3H8, C2H4, and C3H6: CVT/SCT/ISPE and hybrid meta-DFT methods”. Dash M. R., Rajakumar B., Phys Chem Chem Phys, 2015, 17, 5, 3142-3156.Link
    Year of Publication : 2015
  21. “Theoretical investigations of the gas phase reaction of limonene (C10H16) with OH radical”. M.R. Dash and B. Rajakumar, Molecular Physics, 2015, 113, 21, 3202-15.Link
    Year of Publication : 2015
  22. “Experimental and computational investigation on the gas phase reaction of p-cymene with Cl atoms”. Dash, M.R., Srinivasulu, G., Rajakumar, B., J. Phys. Chem. A, 2015, 119, 4, 559-570.Link
    Year of Publication : 2015
  23. “Gas Phase Kinetics of 2, 2, 2-trifluoroethylbutyrate with Cl Atom: An Experimental and Theoretical Study”. G. and Rajakumar B., J. Phys. Chem. A, 2015, 119, 9294-9306.Link
    Year of Publication : 2015
  24. “Experimental and theoretical study on thermal decomposition of methyl butanoate behind reflected shock waves”. A. Parandaman, M. Balaganesh and B. Rajakumar, RSC Adv., 2015, 5, 86536-50.Link
    Year of Publication : 2015
  25. “Reaction kinetics of Cl atoms with limonene: An experimental and theoretical study”. M. R. Dash and B. Rajakumar, Atmos. Environ., 2014, 99, 183.Link
    Year of Publication : 2014
  26. “Experimental and computational investigation on the gas phase reaction of ethyl formate with Cl atoms”. Balaganesh, M., Dash, M.R., Rajakumar, B.; J. Phys. Chem. A 2014, 118, 28, 5272-5278.Link
    Year of Publication : 2014
  27. “Rate coefficients for the gas-phase reaction of OH radical with alpha-pinene: An experimental and computational study”. Dash, M.R., Balaganesh,M., Rajakumar, B.; Molecular Physics, 112, 11, 2014, 1495-1511.Link
    Year of Publication : 2014
  28. “Theoretical investigations on the kinetics of p-cymene + OH reaction”. Dash, M.R., Rajakumar, B.; Chem Phys Lett, 597, 2014, 75-85.Link
    Year of Publication : 2014
  29. “Mechanism, kinetics and atmospheric fate of CF3CHCH2, CF3CFCH2, and CF3CFCF2 by its reaction with OH-radicals: CVT/SCT/ISPE and hybrid meta-DFT methods”. Balaganesh,M., Rajakumar, B.; Journal of Molecular Graphics and Modelling, 48, 2014, 60-69.Link
    Year of Publication : 2014
  30. “Thermal decomposition of 1-chloropropane behind the reflected shock waves in the temperature range of 1015-1220 K: Single pulse shock tube and computational studies”. Sudhakar, G., Rajakumar, B.; J. Chem. Sci., 126, 4, 2014, 897-909.Link
    Year of Publication : 2014
  31. “Experimental and theoretical rate coefficients for the gas phase reaction of beta-Pinene with OH radical”. Dash, M.R., Rajakumar, B; Atmos Environ, 79, 2013, 161-171.Link
    Year of Publication : 2013
  32. “Theoretical investigations on the kinetics of H-abstraction reactions from CF3CH(OH)CF3 by OH radicals”. Srinivasulu G., Rajakumar B., J Phys Chem A, 117, 22, 2013, 4534-4544.Link
    Year of Publication : 2013
  33. “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”. Balaganesh M., Rajakumar B., J. Phys. Chem. A, 2012, 116, 40, 9835-42.Link
    Year of Publication : 2012
  34. “Kinetic parameters for the reaction of OH radical initiated atmospheric oxidation of (E)-2-pentenal: Ab initio and transition state theory calculations”. Upendra, B., Lakshmi Prasanna, D.S., Rajakumar, B., Current Science 2012, 102, 3, 460-469.Link
    Year of Publication : 2012
  35. “Thermodynamic and kinetic studies of hydroxyl radical reaction with bromineoxide using density functional theory”. Mohamad Akbar Ali, B.Rajakumar. Computational and Theoretical Chemistry, 2011, 964, 283.Link
    Year of Publication : 2011
  36. “Computational studies on CHF2CHFCHF2 (HFC-245ea) + OH reaction between 200 and 400 K”. Mohamad Akbar Ali, B.Rajakumar. Int. J. Chem. Kinet. 2011, 43, 418-430.Link
    Year of Publication : 2011
  37. “Kinetic parameters of OH radical reaction with CH3OCH2F (HFE-161) in the temperature range of 200 400 K: Transition State Theory and ab initio calculations”. Veerabhadrarao Kaliginedi, Mohamad Akbar Ali and B.Rajakumar. International Journal of Quantum Chemistry, 2011, 112, 1066-77.Link
    Year of Publication : 2011
  38. “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.Link
    Year of Publication : 2011
  39. Kinetic parameters of abstraction reactions of OH radical with ethylene, fluoroethylene, cis- and trans-1,2-difluoroethylene and 1,1-difluoroethylene, in the temperature range of 200-400 K: Gaussian-3/B3LYP theory”. Ali, M. A., Upendra, B., Rajakumar, B. ,Chem Phys Lett, 2011, 511, 4-6, 440-446.Link
    Year of Publication : 2011
  1. “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. Rajakumar. J. Comp. Chem. 2010, 31, 500-509.Link
    Year of Publication : 2010
  2. “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. Lett. 2010, 484, 160-164.Link
    Year of Publication : 2010
  3. “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. Kinet. 2010, 43, 10.Link
    Year of Publication : 2010
  4. “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, 2010, 949, 73.Link
    Year of Publication : 2010
  5. “Rate coefficients for the reactions of the acetyl radical, CH3CO, with Cl2 between 253 and 384K”. Thomasz Gierczak, B.Rajakumar, John E. Flad, James B. Burkholder. Int. J. Chem. Kinet. 2009, 41, 543-553.Link
    Year of Publication : 2009
  6. “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: Chemistry, 2008, 199, 336-344.Link
    Year of Publication : 2008
  7. “Visible absorption spectrum of acetyl radical”. B. Rajakumar, Thomas Gericzak, John E. Flad, A. R. Ravishankara, James B. Burkholder, J. Phys. Chem. A. 2007, 111, 8950-8958. (Cover Page Article, Issue 37)

    Link
    Year of Publication : 2007
  8. “Rate Coefficients for the Reactions of OH with CF3CH2CH3 (HFC-263fb), CF3CHFCH2F (HFC-245eb), and CHF2CHFCHF2 (HFC-245ea) between 238 and 375 K”. B. Rajakumar, R. W. Portmann, James B. Burkholder, A. R. Ravishankara. J. Phys. Chem. A. 2006, 110, 6724-31.Link
    Year of Publication : 2006
  9. “Rate coefficients for the relaxation of OH(v=1) by O2 at 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. Lett. 2006, 421, 111-117.Link
    Year of Publication : 2006
  10. “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. Phys. 2006, 8, 4563-94.Link
    Year of Publication : 2006