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Discrete Time Fourier Transform (DTFT) and Discrete Fourier Transform (DFT)
This chapter shows how MATLAB’s Symbolic Math Toolbox® can be used to calculate the DTFT and DFT.
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Experimental and DFT Investigation of Phenol Adsorption onto Cobalt Nanoparticles-Modified Porous Carbon
Removal of phenolic compounds from the environment is an essential aspect of environmental remediation to maintain a clean environment. In this...
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Discrete and Fast Fourier Transforms (DFT and FFT)
In the study of signals and systems, the discrete time periodic signals are represented by discrete time Fourier series (DFS) using a parallel...
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Computational design of D-π-A dyes for improved photovoltaic performance: a DFT approach
The study focuses on producing new compounds using a balanced design system by enhancing dye characteristics through chemical modification. The D-π-A...
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Predicting model of I–V characteristics of quantum-confined GaAs nanotube: a machine learning and DFT-based combined framework
Continuous developments of machine learning algorithms have covered the various ways to analyze the atomistic structure and characteristics of...
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Spin Crossover in Trinuclear and Protonated Tetranuclear Iron(II) Complexes: DFT Modelling
In the present study the course of spin transformation in the linear trinuclear [Fe3(bntrz)6(tcnset)6] complex, exhibiting a complete one step...
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DFT Electronic Structure Simulation and Adsorption of Germanium in Ordered Graphene with a Vacancy
AbstractThe results of studies by the density functional theory (DFT) method of the density of the electronic states (DOS) of supercells of the...
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Investigation of Phosphorene's Sensing Behaviour Towards SO2F2 and SOF2 Gases: A DFT Study
In our research, we used Density Functional Theory (DFT) calculations to study the adsorption behaviour of industrial hazardous of SF6 partial...
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Discrete Fourier Transforms: DtFT and DFT
In this chapter we investigate a big family of Fourier transforms: continuous Fourier transform (CFT), Fourier series (FS), discrete-time Fourier...
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A Theoretical Study of Structure and Corrosion Inhibition of Some Heterocyclic Imidazoles: DFT Investigation
AbstractThe polarizable continuum model was used for four different compounds to investigate the impact of substituent groups, of the number of...
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Potential application of C-MoS2 monolayer for identifying lung cancer biomarkers in exhaled breath: a DFT study
This paper presents a computational study investigating the potential of MoS 2 and C-doped MoS 2 monolayers as breath sensors for detecting Volatile...
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Effect of solute Ce, Mn, and Si on mechanical properties of silicon steel: insights from DFT calculations
The influence of solute Ce, Mn, and Si on the mechanical properties of silicon steel was investigated by first-principles calculation. Ce, Mn, and Si...
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Structure and molecular interactions in 1‑ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ion pair conformers: abinitio DFT based study
Density functional theory (DFT) calculations with Grimme’s B97D functional including dispersion are employed to provide both structural and...
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Comparative study for effect of Ti, Nb and W incorporation on the electronic and optical properties of pristine hafnia (m-HfO2): DFT theoretical prospective
First-principles calculations using the Hubbard approach (DFT + U) with PBEsol correlation were performed to compare the effects of incorporating 3d,...
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Investigating electronic, optical, and structural properties of beryllium oxide zigzag nanotubes using DFT
In this study, we employ density functional theory and the Siesta code to investigate the electronic and optical properties of beryllium oxide (BeO)...
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Design of a D-π-A-A framework with various auxiliary acceptors on optoelectronic and charge transfer properties for efficient dyes in DSSCs: A DFT/TD-DFT study
Derived from an excellent light harvester, an iminodibenzyl-substituted porphyrin sensitizer consisting of a series of D-π-A-A structural motifs, was...
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Various Electrode Configurations Effect on the Electronic Transport of CNT/Benzene/CNT System by DFT-NEGF Method
Accurate control of do** concentrations and their positions have difficulties that can be theoretically investigated. DFT-NEGF was used in order to...
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Influence of the modal dam** ratio calculation method in the analysis of dynamic events obtained in structural health monitoring of bridges
This paper includes a review of the several calculation methods available to calculate the modal dam** ratio from dynamic events obtained in...
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Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods
The structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule were carried out by density functional theory at the...
