H. Sekhar De, Krishnamurty, S., and Pal, S., ?Understanding the reactivity properties of Au-n (6 <= n <= 13) clusters using density functional theory based reactivity descriptors?, Journal of Physical Chemistry C, vol. 114, no. 14, pp. 6690-6703, 2010.

D.  Mishra, Pal, S., and Krishnamurty, S., ?Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method?, Molecular Simulation, vol. 37, no. 11, pp. 953-963, 2011.

D.  Mishra, Das, S., Krishnamurthy, S., and Pal, S., ?Understanding the orientation of water molecules around the phosphate and attached functional groups in a phospholipid molecule: a DFT-based study?, Molecular Simulation, vol. 39, no. 12, pp. 937-955, 2013.

S.  Das, Pal, S., and Krishnamurty, S., ?Understanding the site selectivity in small-sized neutral and charged AI(n) (4 <= n <= 7) clusters using density functional theory based reactivity descriptors: a validation study on water molecule adsorption?, Journal of Physical Chemistry A, vol. 117, no. 36, pp. 8691-8702, 2013.