11 citations · 12 across the 4 of their papers we have counts for
4 papers
Structural, electronic and bonding properties of zeolite Sn-Beta: A periodic density functional theory study
Sharan Shetty, Sourav Pal, Dilip G. Kanhere +1
The structural, electronic and the bonding properties of the Sn-BEA are investigated by using the periodic density functional theory. Each of the 9 different T-sites in the BEA wer…
Large Magnetic Moments of Arsenic-Doped Mn Clusters and their Relevance to Mn-Doped III-V Semiconductor Ferromagnetism
Mukul Kabir, D. G. Kanhere, Abhijit Mookerjee
We report electronic and magnetic structure of arsenic-doped manganese clusters from density-functional theory using generalized gradient approximation for the exchange-correlation…
A quantitative and a qualitative study of the resonance assisted double proton transfer in formic acid dimer
Sharan Shetty, Sourav Pal, Dilip G. Kanhere +1
We have performed ab initio molecular dynamics simulations to study the nature of the synchronous double proton transfer in formic acid dimer. In order to understand the evolution…
On the observed irregular melting temperatures of free sodium clusters
S. Chacko, D. G. Kanhere, S. A. Blundell
Density--functional simulations have been performed on Na, Na and Na clusters in order to understand the experimentally observed melting properties [M. Schmid…