62 citations · 185 across the 8 of their papers we have counts for
8 papers
Density Functional Theory Based Understanding on the Reactivity of N2 Molecule on Aln (n = 2, 3, 13, 30 and 100) Clusters
Bhakti S. Kulkarni, Sailaja Krishnamurty, Sourav Pal
Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clus…
Lipid thermodynamics : melting is molecular
Sailaja Krishnamurty, Milen Stefanov, Tzonka Mineva +5
This computational experiment demonstrates that chain melting in lipids is a molecular process. BOMD is certainly the best method to reproduce such dynamics properties, since the e…
DFT-based Conformational Analysis of a Phospholipid Molecule (DMPC)
S. Krishnamurty, M. Stefanov, T. Mineva +5
The conformational space of the dimyristoyl phosphatidylcholine (DMPC) molecule has been studied using Density Functional Theory (DFT), augmented with a damped empirical dispersion…
Ab initio Molecular Dynamical Investigation of the Finite Temperature Behavior of the Tetrahedral Au and Au Clusters
Sailaja Krishnamurty, Ghazal Shafai, D. G. Kanhere +2
Density functional molecular dynamics simulations have been carried out to understand the finite temperature behavior of Au and Au clusters. Au has been report…
First principle investigation of the structural and electronic properties of the gallium clusters and their influence on the melting characteristics
Sailaja Krishnamurty, Kavita Joshi, Shahab Zorriasatein +1
First principle calculations have been performed to understand the experimentally observed size sensitive variations in the characteristics of heat capacities of gallium clusters […
Magic Melters' Have Geometrical Origin
Kavita Joshi, Sailaja Krishnamurty, D. G. Kanhere
Recent experimental reports bring out extreme size sensitivity in the heat capacities of Gallium and Aluminum clusters. In the present work we report results of our extensive {\it…