S.  Shetty, Kulkarni, B. S., Kanhere, D. G., Goursot, A., and Pal, S., ?Comparative study of structural, acidic and hydrophilic properties of Sn-BEA with Ti-BEA using periodic density functional theory?, Journal of Physical Chemistry B, vol. 112, no. 9, pp. 2573-2579, 2008.

P.  Ganguly, Kulkarni, B. S., and Pal, S., ?Bond length variations: electron number profiles and transferable atomic sizes?, Journal of Molecular Structure, vol. 936, no. 1-3, pp. 1-8, 2009.

B. S.  Kulkarni, Krishnamurty, S., and Pal, S., ?Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction?, Chemical Physics Letters, vol. 484, no. 4-6, pp. 374-379, 2010.

B. S.  Kulkarni, Krishnamurty, S., and Pal, S., ?Probing lewis acidity and reactivity of Sn- and Ti-beta zeolite using industrially important moieties: a periodic density functional study?, Journal of Molecular Catalysis A-Chemical, vol. 329, no. 1-2, pp. 36-43, 2010.

B. S.  Kulkarni, Krishnamurty, S., and Pal, S., ?Size- and shape-sensitive reactivity behavior of Al-n(n=2-5, 13, 30, and 100) clusters toward the N-2 molecule: a first-principles investigation?, Journal of Physical Chemistry C, vol. 115, no. 30, pp. 14615-14623, 2011.

B. S.  Kulkarni, Mishra, D., and Pal, S., ?Role of substituents on the reactivity and electron density profile of diimine ligands: a density functional theory based study?, Journal of Chemical Sciences, vol. 125, no. 5, pp. 1247-1258, 2013.