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Dive into the research topics where Tabish Rasheed is active.

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Featured researches published by Tabish Rasheed.


Spectroscopy | 2012

Electronic Structure, Nonlinear Optical Properties, and Vibrational Analysis of Gemifloxacin by Density Functional Theory

Shamoon Ahmad Siddiqui; Tabish Rasheed; M. Faisal; Anoop Kumar Pandey; Sher Bahadar Khan

The non-linear optical properties of gemifloxacin (C18H20FN5O4) have been examined using density functional theory (DFT). The molecular HOMO, LUMO composition, their respective energy gaps, MESP contours/surfaces have also been drawn to explain the activity of gemifloxacin. The equilibrium geometries and harmonic frequencies of title molecule was determined and analyzed at DFT/B3LYP level employing the 6-31G(d,p) basis set. The skeleton of both the optimized molecules is non-planar. In general, a good agreement between experimental and calculated normal modes of vibrations has been observed.


Journal of Theoretical and Computational Chemistry | 2015

Possible use of BN-modified fullerene as a nano-biosensor to detect adenine–thymine Watson–Crick base pair in mutagenic tautomeric form: Theoretical approach

Shamoon Ahmad Siddiqui; Tabish Rasheed; Nadir Bouarissa; A. Al-Hajry

The present work deals with the theoretical investigation of electronic structure features and stability of adenine–thymine (AT) and rare tautomer of adenine–thymine (rAT) base pairs along with their complexes with Cu2+ cation and their interactions with BN doped fullerene (C58BN). All the calculations have been performed with density functional theory using B3LYP functional. Electronic structures of the two base pairs are almost identical. Hence, it is rather difficult to distinguish between the two base pairs on the basis of their electronic properties. As per our theoretical calculations, we have observed that, BN modified fullerene could act as a nano-biosensor for detection of mispairing between these two complementary bases as well as their Cu2+ complexes.


Journal of Biosciences | 2014

Quantum chemical investigations of AlN-doped C60 for use as a nano-biosensor in detection of mispairing between DNA bases

Shamoon Ahmad Siddiqui; Nadir Bouarissa; Tabish Rasheed; A. Al-Hajry

Quantum chemical calculations were carried out to study the electronic structure and stability of adenine–thymine and the rare tautomer of adenine–thymine base pairs along with their Cu2+ complexes and their interactions with AlN-modified fullerene (C58AlN) using Density Functional Theory (B3LYP method). Since, these two forms of base pairs and their Cu2+ complexes have almost similar electronic structures, their chemical differentiation is an extremely difficult task. In this investigation, we have observed that AlN-doped C60 could be used as a potentially viable nanoscale sensor to detect these two base pairs as well as their Cu2+ complexes.


Materials Research Bulletin | 2013

Quantum chemical study of the interaction of elemental Hg with small neutral, anionic and cationic Aun (n = 1–6) clusters

Shamoon Ahmad Siddiqui; Nadir Bouarissa; Tabish Rasheed; M.S. Al-Assiri


International Journal of Quantum Chemistry | 2013

Quantum chemical study of IrFn (n = 1–7) clusters: An investigation of superhalogen properties

Shamoon Ahmad Siddiqui; Tabish Rasheed


Journal of Fluorine Chemistry | 2013

Quantum chemical investigations on superhalogen properties of MnFn (n = 1.6) nano-complexes and the consequential possibility of formation of new MnFn–Na salt species

Tabish Rasheed; Shamoon Ahmad Siddiqui; Nadir Bouarissa


Journal of Fluorine Chemistry | 2012

Investigation of superhalogen properties of RhFn (n = 1–7) clusters using quantum chemical method

Shamoon Ahmad Siddiqui; Anoop Kumar Pandey; Tabish Rasheed; Mahima Mishra


Computational and Theoretical Chemistry | 2012

Quantum chemical study of PtFn and PtCln (n = 1–6) complexes: An investigation of superhalogen properties

Shamoon Ahmad Siddiqui; Tabish Rasheed; Anoop Kumar Pandey


Bulletin of Materials Science | 2013

Investigation of superhalogen behaviour of RuFn (n = 1–7) clusters: density functional theory (DFT) study

Shamoon Ahmad Siddiqui; Tabish Rasheed; Nadir Bouarissa


Journal of Computational and Theoretical Nanoscience | 2015

Chemical Differentiation of Electronically Equivalent Tautomers of Adenine Base Using GaN Modified Fullerene (C60) as a Nanoscale Sensor

Tabish Rasheed; Shamoon Ahmad Siddiqui

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