the energy minima of systems made of an alanine molecule, a lithium cation and a various number of watermolecules have been determined with the help of quantum mechanical computations at the b3lyp densityfunctional theory level of computation and the standard 6-311++g (d,p) basis set. several structures, close inenergy are found and the presence of one or two water molecules around the cation m...

The Fast Fourier Transform (FFT) is an efficient computation of the Discrete Fourier Transform (DFT) and one of the most important tools used in digital signal processing applications. Because of its well-structured form, the FFT is a benchmark in assessing digital signal processor (DSP) performance. The development of FFT algorithms has assumed an input sequence consisting of complex numbers. ...

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 quantum investigation of the optical (mainly luminescence) properties twelve transition metal complexes using DFT, TDDFT and TDA computations is presented. Unrestricted DFT outperform for investigated especially when an Ir centre present.

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic growth parameters can be determined by DFT and how on this basis macroscopic phenomena can be described. To reach the time and length scales of realistic growt...

The optical computing technology ooers new challenges to the algorithm designers since it can perform an n-point DFT computation in only unit time. Note that DFT is a non-trivial computation in the PRAM model. We develop two new models, DFT-VLSIO and DFT-Circuit, to capture this characteristic of optical computing. We also provide two paradigms for developing parallel algorithms in these models...

dft and qtaim computations have been performed on numbers of pure nitrogen cluster speciesi.e. nn (n = 4, 6) for investigating the structure and bonding. this study is critical since thesemolecules have been nominated as the good synthetic targets of high energy materials (hem).0nthe other hand the decomposition mechanism is closely depends on the bonding pattern. thislatter concept was searche...

Our dispersion-corrected DFT computations reveal key factors behind the intrinsic affinity of a DNA template-primer complex to select the correct nucleotide.

Molecular pincers or tweezers are designed to hold and release the target molecule. Potential applications involve drug distribution in medicine, environment technologies, or microindustrial techniques. Typically, the binding is dominated by van der Waals forces. Modeling of such complexes can significantly enhance their design; yet obtaining accurate complexation energies by theory is difficul...

Portable embedded system applications involving image, video or speech processing regularly perform linear computations. Linear computations (e.g. discrete cosine transform (DCT), discrete Fourier transforms (DFT) and filtering operations) are often implemented in custom hardware to meet the constraints on performance and power consumption. These linear computations consist of a number of multi...