Interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to TSPP)with Na+ has been examined using HF level of theory with 6-31G* basis set. Counterpoise (CP)correction has been used to show the extent of the basis set superposition error (BSSE) on thepotential energy curves. The numbers of Na+ have a significant effect on the calculated potentialenergy curve (includ...

In this paper we extend our density-functional theory calculations, with generalized gradient approximation and hybrid functionals, using Slater-type orbitals (STOs), to the determination of second-order molecular properties. The key to the entire methodology involves the fitting of all STO basis function products to an auxiliary STO basis, through the minimization of electron-repulsion integra...

In this study the hardness SWCT was calculated with B3LYP,HF method and 3-21G,6-31G,6-311G basis set .Then it was investigated with the best method(B3LYP) and basis set(6-31G) to study the adsorption effects CO2 on the hardness of SWCNT with gap HOMO-LUMO in two shape: Horizontal, Vertical and Top-Center-Bridge and We also provide the effects of CO2 adsorption on the elect...

Abstract We present a subsampling strategy for the offline stage of Reduced Basis Method. The approach is aimed at bringing down considerable costs associated with using finely-sampled training set. proposed algorithm exploits potential pivoted QR decomposition and discrete empirical interpolation method to identify important parameter samples. It consists two stages. In first stage, we constru...

This paper describes recent work on the use of regional data extracted from segmented images for use as search keys in an image database query system. The motivation for this work is the increasing availability and use of digital photography within the home and the lack of suitable search facilities based on the content of the images therein. The selection of images from the database is perform...

Our paper emphasizes the relevance of Extreme Learning Machine (ELM) in Bioinformatics applications by addressing the problem of predicting the disulfide connectivity from protein sequences. We test different activation functions of the hidden neurons and we show that for the task at hand the Radial Basis Functions are the best performing. We also show that the ELM approach performs better than...