Items where Author is "Krishnamurty, Sailaja"

Article

Kulkarni, Bhakti S. ; Krishnamurty, Sailaja ; Pal, Sourav (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 A: Chemical, 329 (1-2). pp. 36-43. ISSN 1381-1169

De, Himadri Sekhar ; Krishnamurty, Sailaja ; Pal, Sourav (2010) Understanding the reactivity properties of Au_n (6 ≤ n ≤ 13) clusters using density functional theory based reactivity descriptors Journal of Physical Chemistry C, 114 (14). pp. 6690-6703. ISSN 1932-7447

Kulkarni, Bhakti S. ; Krishnamurty, Sailaja ; Pal, Sourav (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 (4-6). pp. 374-379. ISSN 0009-2614

De, Himadri Sekhar ; Krishnamurty, Sailaja ; Pal, Sourav (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. ISSN 1932-7447

Krishnamurty, Sailaja ; Joshi, Kavita ; Zorriasatein, Shahab ; Kanhere, D. G. (2007) Density functional analysis of the structural evolution of Ga_n (n=30-55) clusters and its influence on the melting characteristics Journal of Chemical Physics, 127 (5). pp. 054308_1-054308_7. ISSN 1674-0068

Shafai, Ghazal S. ; Shetty, Sharan ; Krishnamurty, Sailaja ; Shah, Vaishali ; Kanhere, D. G. (2007) Density functional investigation of the interaction of acetone with small gold clusters Journal of Chemical Physics, 126 (1). pp. 014704_1-014704_8. ISSN 1674-0068

Joshi, Kavita ; Krishnamurty, Sailaja ; Kanhere, D. G. (2006) "Magic melters" have geometrical origin Physical Review Letters, 96 (13). pp. 135703_1-135703_4. ISSN 0031-9007

Krishnamurty, Sailaja ; Joshi, Kavita ; Kanhere, D. G. ; Blundell, S. A. (2006) Finite-temperature behavior of small silicon and tin clusters: an ab initio molecular dynamics study Physical Review B, 73 (4). pp. 045419_1-045419_11. ISSN 0163-1829

Krishnamurty, Sailaja ; Chacko, S. ; Kanhere, D. G. ; Breaux, G. A. ; Neal, C. M. ; Jarrold, M. F. (2006) Size-sensitive melting characteristics of gallium clusters: comparison of experiment and theory for Ga₁₇⁺ and Ga₂₀⁺ Physical Review B, 73 (4). pp. 045406_1-045406_7. ISSN 0163-1829

Krishnamurty, Sailaja ; Pal, Sourav ; Goursot, Annick ; Vetrivel, Rajappan (2001) Quantum chemical calculations on the stability of different conformations of silicate building block structures in relevance to zeolite synthesis Microporous and Mesoporous Materials, 48 (1-3). pp. 383-390. ISSN 1387-1811

Roy, Ram Kinkar ; Hirao, Kimihiko ; Krishnamurty, Sailaja ; Pal, Sourav (2001) Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge Journal of Chemical Physics, 115 (7). pp. 2901-2907. ISSN 0021-9606

Krishnamurty, Sailaja ; Pal, Sourav (2000) Intermolecular reactivity trends using the concept of group softness Journal of Physical Chemistry A, 104 (32). pp. 7639-7645. ISSN 1089-5639

Krishnamurty, Sailaja ; Roy, Ram Kinkar ; Vetrivel, Rajappan ; Iwata, Suehiro ; Pal, Sourav (1997) The local hard-soft acid-base principle: a critical study Journal of Physical Chemistry A, 101 (39). pp. 7253-7257. ISSN 1089-5639