H. Sekhar De, Krishnamurty, S., and Pal, S., ?Density functional investigation of relativistic effects on the structure and reactivity of tetrahedral gold clusters?, Journal of Physical Chemistry C, vol. 113, no. 17, pp. 7101-7106, 2009.

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.

H. Sekhar De, Krishnamurty, S., Mishra, D., and Pal, S., ?Finite temperature behavior of gas phase neutral Au-n (3 <= n <= 10) clusters: a first principles investigation?, Journal of Physical Chemistry C, vol. 115, no. 35, pp. 17278-17285, 2011.

H. Sekhar De, Krishnamurty, S., and Pal, S., ?First principle investigation on the thermal stability of a golden fullerene: a case study of Au-32?, Catalysis Today, vol. 198, no. 1, pp. 106-109, 2012.