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DFT calculations of 2D graphene like ZnS:Mn sheet for RESOLFT microscopic applications
The reversible saturable optical fluorescence transition (RESOLFT) super-resolution microscopic technique can produce high-resolution images of...
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A-site cation engineering of cesium and MAPb0.5Sn0.5I3 perovskite: the properties and optoelectronic performance analysis using DFT calculations
Here, the first-principle calculations with the density functional theory calculations with PBE exchange–correlation functional were employed in...
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Science Map** Analysis of Density Functional Theory (DFT) for Material Design: A Review
This review explores the applications of density functional theory (DFT) in materials design and how DFT has revolutionized materials discovery for...
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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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Density Functional Theory Calculations of MXene Effect on Interfacial Strengths in Thermal Barrier Coating
In this work, density functional theory (DFT)-based calculations are carried out to determine the effect of MXene layer on the interfacial strength...
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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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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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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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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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A case study of the separation of copper-gold sulfide ore from pyrite using a novel flotation reagent scheme: Insight from first-principles calculations
Due to many problems such as pipe blockage, environmental pollution, and the difficulty of recovering precious metals, caused by extensive use of...
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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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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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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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An investigation on electronic and magnetic properties of Cr substituted MoS2 monolayer and multilayers—hybrid functional calculations
With help of ab-initio density functional theory calculation, DFT+U, and hybrid functional HSE06, we revisit the layer-dependent electronic structure...
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Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles Calculations
To reduce reliance on experimental fitting data within the crystal plasticity finite element method, an approach is proposed that integrates...
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DFT and Molecular Docking Study of 1-(2´-Thiophen)-2-propen-1-one-3-(2,3,5-trichlorophenyl) (TTCP) Molecule as Antiviral to Covid-19 Main Protease
Thiophene-containing compounds have antiviral properties and may be among the drugs tested for the treatment of COVID-19 diseases. In order to better...
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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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Stress-induced transformation on the cubic perovskite RbTaO3 for high-temperature applications: a DFT approach
Oxide perovskites (ABO 3 ) have fascinated researchers due to their potential applications in diverse fields because of their flexible chemistry and...
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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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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...