Molecular and van der Waals Spectroscopy.

  • Is there a hydrogen bond radius? Evidence from microwave spectroscopy, neutron scattering and x-ray diffraction results.
    B. Lakshmi, A. G. Samuelson, K. V. Jovan Jose, S. R. Gadre, and E. Arunan.
    New J. Chem. 29, 371 (2005).

  • Rotational Spectra and Structure of the floppy C2H4-H2S complex: Bridging hydrogen bonding and van der Waals interactions.
    M. Goswami, P. K. Mandal, D. J. Ramdass and E. Arunan.
    Chem.Phys.Lett. 393, 22 (2004).

Chemical Kinetics and Reaction Dynamics.

  • Thermal decomposition of 2-fluoroethanol: Single pulse shock tube and ab initio studies.
    B. Rajakumar, K. P. J. Reddy and E. Arunan.
    J. Phys. Chem. A. 107(46), 9782 (2003).

  • 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. 106, 8366 (2002) .

Electronic Structure Theory.

  • Ab initio, DFT and Transition State Theory calculations on HF, HCl and ClF elimination from CH2XCH2Y: X/Y=F/Cl.
    B. Rajakumar and E. Arunan.
    Phys. Chem. Chem. Phys. 5, 2897 (2003).

  • Ab initio and AIM theoretical analysis of Hydrogen-Bond radius of HD(D=F,Cl,Br,CN,OH,SH and CCH) donors and some acceptors
    B. Raghavendra, Pankaj K. Mandal, and E. Arunan.
    Phys.Chem.Chem.Phys. 8, 5276-5286 (2006).