Abstract For any simple connected graph G of order n , having eigen spectrum μ 1 ≥ 2 ⋯ with middle eigenvalues H and L where = ⌊( + 1)/2⌋ ⌈( 1)/2⌉, the HOMO–LUMO gap is defined as Δ . In this article, a upper bound for corresponding to special class bipartite graphs estimated. As an application, bounds certain classes nanotubes nanotori are

We revisit the problem of the electronic properties of a single strand of DNA, formulating the Hückel approximation for π-electrons in both the sugar-phosphate backbone chain and the π-stacking of nitrogenous bases in a single strand of DNA where the nitrogenous bases are adenine (A), guanine (G), cytosine (C) and thymine (T), respectively. We calculate the electronic band structure of π-electr...

In this work, the theoretical studies on molecular structure are presented for 2-Acetyl-5-chloro-thiophene thiosemicarbazone and its Ni(II) Zn(II) complexes. The optimized geometry fundamental vibrational frequency values have been investigated with help of DFT/B3LYP method using 6-31G(d,p) basis set they found to be in agreement experimental values. Additionally, frontier orbital energies (HOM...

In a typical solitonic distribution, the soliton density is distributed over the entire moleculeand the present work shows how its density can be decomposed into solitonic and antisolitoniccomponents. It is found that there exists a unique electron as soliton over the anionicnanoconductor, while there are many other solitons and antisolitons. The solitonic states are furtherdecomposed to the ca...

This current study focuses on the exploration of impacts OH/F isosteric replacement using computational chemistry methods. To this end, Density Functional Theory (DFT) calculations at B3LYP/6-311++G (d, p) level theory were carried out flutriafol, a broad-spectrum fungicide, and its trifluorinated analogue. The reflections frontier molecular orbital energies, reactivity behaviors, electrostatic...

In a typical solitonic distribution, the soliton density is distributed over the entire moleculeand the present work shows how its density can be decomposed into solitonic and antisolitoniccomponents. It is found that there exists a unique electron as soliton over the anionicnanoconductor, while there are many other solitons and antisolitons. The solitonic states are furtherdecomposed to the ca...

The conducting polymers (CPs) are the important materials due to their large surface area, high thermal stability, good conductivity, easy shape, process and properties can be tuned by modifying structures or processing. Few have emerged as potential candidate for determination of a few anti-cancer drugs. In present study, sensing ability Poly-pyrrole (poly-py) has been investigated with withou...

The infrastructure features of the spent mushroom substrate (SMS) were detected and explored based on experimental data acquired from Fourier Transform Infrared Spectroscopy, Pyrolysis–Gas Chromatography/Mass Spectrometry as well Thermogravimetric Analysis. Further, molecular simulation methods combined with diverse testing technologies to build 2D associated 3D models cellulose, hemicellulose,...