Nazrulla, Mohammed Azeezulla and Sailaja , K. and Phani, K.L.N. (2014) Discerning Site Selectivity on Graphene Nanoflakes Using Conceptual Density Functional Theory Based Reactivity Descriptors. Journal of Physical Chemistry C, 118. pp. 23058-23069. ISSN 1932-7447

Kulkarni, B.S. and Sailaja, K. and Pal, S. (2010) Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction. Chemical Physics Letters, 484. pp. 374-379. ISSN 0009-2614

Bhakti, S. and Kulkarni, S. and Sailaja, K. and Sourav, P. (2010) Probing Lewis acidity and reactivity of Sn- and Ti-beta zeolite using industrially important moieties: A periodic density functional study. Journal of Molecular Catalysis, 329. pp. 36-43.

Sekhar De, H. and Sailaja, K. and Pal, S. (2010) Understanding the Reactivity Properties of Aun (6 e n e 13) Clusters Using Density Functional Theory Based Reactivity Descriptors. Journal of Physical Chemistry B, 114. pp. 6690-6703. ISSN 1520-6106

De, H.S. and Sailaja, K. and Pal, S. (2009) Density Functional Investigation of Relativistic Effects on the Structure and Reactivity of Tetrahedral Gold Clusters. Journal of Physical Chemistry C, 113 (17). pp. 7101-7106.