in this research, this possibility was investigated the relative stablilty geometry and bindingenergies of the hydrogen bonds of molybdate-phosphonic acid (mpa) complex in gas phase onthe basis of result of ab initio and dft calculations. three dft methods have been applied forcalculations are b3lyp, bp86 and b3pw91 that have been studied in two series of basis sets:d95** and 6-31+g(d,p) for hy...

There are three different way to calculate DFT. First method is using formula of DFT or simultaneous equation. Second is Correlation technique and third one is using Fast Fourier Transform (FFT). First method is useful for understanding of basic idea of DFT, but it is not fit for practical and application purpose. In second method is based on detecting known waveform in another signal. It is us...

DFT reactivity descriptors, the ultraviolet–visible spectra and hydrolysis mechanism of three cationic dyes [Malachite Green (MG), Brilliant (BG) Ethyl (EG)] are performed with several exchange–correlation functional (global GGA, hybrids range-separated). Using time-dependent density theory, theoretical absorption obtained obey trend for λmax: GGA > hybrid range-separated functional. Thanks to ...

The conformational energy values of 3-amino-4-nitraminofurazan (C2N4O3H2) molecule changing with two torsion angles were firstly calculated using density functional theory (DFT) with Lee-Young-Parr correlation functional and 6-31 G(d) basis set on Gaussian Program. And then, these obtained discrete data were made continuous by using Fuzzy Logic Modelling (FLM) and Artificial Neural Network (ANN...

accurate quantum chemical computations based on density functional theory (dft) were performed on the series of 2-(4-(naphthalen-2-yl)-1,2,3-thiadiazol-5-ylthio)-n-acetamide (tta) derivatives. the local reactivity of the acetamide derivatives as anti-hiv drugs were studied in terms of fukui functions in the framework of dft. the results based on the basis set superposition error (bsse) correcti...

A review of the literature about calculating the adsorption properties of arsenic onto mineral models using density functional theory (DFT) is presented. Furthermore, this work presents DFT results that show the effect of model charge, hydration, oxidation state, and DFT method on the structures and adsorption energies for As and As onto Fe-(oxyhydr)oxide cluster models. Calculated interatomic ...

This paper proposes an RST−invariant multi−bit watermarking system based on LPM and DFT. This system embeds the watermark in a rotation and translation invariant domain obtained by first acquiring log−polar mapped DFT (LPM−DFT) magnitudes of an image, and then taking the magnitude of the 1−dimensional DFT along the angular axis of this LPM−DFT magnitudes. Neither the original cover image nor a ...

Spin trapping of hydroperoxyl radical (HOO.) by the amide-linked conjugate of 5-carbamoyl-5-methyl-1-pyrroline N-oxide (AMPO) to β-cyclodextrin (β-CD) was studied computationally using a two-layered ONIOM method. From a conformational perspective, the "internal" conformation of 5R-β-CD-AMPO is more favored than the "external" conformation in which the nitrone is located outside of the cavity of...