37 citations · 56 across the 5 of their papers we have counts for
5 papers
A Comparative Study of Structural, Acidic and Hydrophobic properties of Sn-BEA with Ti--BEA using Periodic Density Functional Theory
Sharan Shetty, D. G. Kanhere, Sourav Pal +1
Periodic density functional theory has been employed to characterize the differences in the structural, Lewis acidic and hydrophobic properties of Sn--BEA and Ti--BEA. We show that…
Inter-cluster reactivity of Metallo-aromatic and anti-aromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation
Sharan Shetty, Rahul Kar, Dilip G. Kanhere +1
Local reactivity descriptors such as the condensed local softness and Fukui function have been employed to investigate the inter-cluster reactivity of the metallo-aromatic (Al4Li-…
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…
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…
Metallo-Anti-aromatic Al4Na4 and Al4Na3- compounds: A theoretical investigation
Sharan Shetty, Dilip. G. Kanhere, Sourav Pal
We propose a theoretical investigation in this paper to understand the bonding and structural properties of neutral Al4Na4 and anion Al4Na3- clusters. We show that the Al4 species…