Nadir Bouarissa

First principle study of the interaction of elemental Hg with small neutral, anionic and cationic Pdn (n = 1‒6) clusters

AbstractDensity functional theory (DFT)-based calculations have been performed so as to study the interaction of elemental mercury (Hg) with small neutral, cationic and anionic palladium clusters (Pdn,

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

n = \text{1--6}

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

). Results of these calculations clearly indicate that frontier molecular orbital (FMO) theory is a useful method to predict the selectivity of Hg adsorption. Binding energies of Hg on cationic Pdn clusters are generally found to be greater than those on neutral and anionic clusters. Results of natural bond orbital (NBO) analysis show that the flow of electrons in the neutral and charged complexes is mainly due to s orbitals of Hg. NBO analysis also indicates that, in most of the cases, the binding energies of Hg with Pdn clusters are directly proportional to charge transfer, i.e., greater the charge transfer, higher is the binding energy. Graphical AbstractIt is found that size and charged state of Palladium cluster significantly affect the adsorption of Hg. NBO analysis indicates that the flow of electrons in the neutral and charged complexes is mainly due to the s orbitals of Hg.

Transport Properties of Na[sub 2]B[sub 4]O[sub 7] Glass System

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.

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

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.

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

A Na 2 B 4 O 7 glass sample was prepared by melt quenching technique. The complex dielectric permittivity e*(f,T) has been measured in the frequency range from 10 mHz to 1 MHz in the temperature range from room temperature to 300 ° C . From the dielectric spectra, it is evident that there are at least one dipolar relaxation process occurring between 10 3 Hz –10 6 Hz . The low frequency realm of the spectrum is dominated by dc conductivity which could be successfully modeled by the 1/ω law. The temperature dependence of the dc conductivity σ dc (T) = σ 0 e −E A /kT is Arrhenius‐like with activation energy equals to 0.64 eV. The ac conductivity has been calculated and found to vary with frequency as f S ac , the exponent S ac decreases slightly with increasing temperature.