Articles written in Pramana – Journal of Physics
Volume 68 Issue 5 May 2007 pp 875-880 Brief Reports
A complete normal coordinate analysis was performed for five-coordinate non-rigid triarylantimony diester SbPh3(O2CR2), known to be a bioactive molecule, using Wilson G-D matrix method and Urey Bradley force field. The study of vibrational dynamics was performed using the concept of group frequencies and band intensities.
Volume 69 Issue 4 October 2007 pp 675-680 Brief Reports
A complete normal coordinate analysis was performed by two different methods: a classical Wilson's G-F matrix method and the semi-empirical molecular orbital PM3 method, for a five coordinate tris(𝑝-fluorophenyl)antimony di(𝑁 -phenylglycinate) [(𝑝-FC6H4)3Sb(O2CCH2NHC6H5)2], known to be an in vitro antitumour molecule.
Volume 96 All articles Published: 19 January 2022 Article ID 0032 Research Article
In this study, density functional theory (DFT)-based calculation has been performed on activated carbon sheet doped with silicon atom. In a two-dimensional activated carbon sheet, carbon atoms are replaced by silicon atom and the structural and electronic properties are investigated. The result of structural analysis explains the depth of an activated carbon (AC) sheet, total width as well as changes in the bond lengths with the doping of Siatoms. AcSi$_1$ (single silicon-doped activated carbon) and AcSi$_2$ (double silicon-doped activated carbon) exhibit lesser binding energy than pristine AC sheet and AcSi$_3$ (triple silicon-doped activated carbon). The result of the projected density of states (PDOS) explains s–p hybridisation of all the systems. The analysis of crystal orbital overlap population (COOP) explains the antibonding states in all the systems. There is also a probability to get higher values of transport properties in pristine sheet and AcSi$_3$ sheet rather than in AcSi$_1$ and AcSi$_2$ sheets.
Volume 96 All articles Published: 23 December 2021 Article ID 0012 Research Article
In an attempt to analyse how the properties evolve with the cluster size, we report the results of a first principle density functional study
on the electronic structures and properties of (BCN)$_x$ clusters (where
Volume 96, 2022
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