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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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Synthesis, characterization, DFT, and TD-DFT studies of (E)-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite)
In this study, ( E )-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite), a cyanurated...
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DFT Spread C-DSLM for Low PAPR FBMC with OQAM Systems
Filter bank multicarrier system (FBMC) is a part of multicarrier scheme which segmented large frequency spectrum into several narrow subchannels....
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Predicting Interatomic Distances of Molecular Quantum Chemistry Calculations
Leguy, Jules Cauchy, Thomas Duval, Béatrice Da Mota, BenoitGeometry calculation of a molecule’s fundamental state is the starting point for the vast...
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Two-Dimensional CN Material Structure Prediction Based on Machine Learning
Recently, inspired by the widespread application of machine learning in balancing accuracy and cost, this study aims to reduce the cost of atomic...
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Untangling the effect of π-conjugation length on the opto-electronic properties of reactive dye-based sensitizer
Reactive dyes exhibit suitable opto-electronic properties, making them promising for dye-sensitized solar cell (DSSC) applications. The present study...
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Exploring the Reliability of DFT Calculations of the Infrared and Terahertz Spectra of Sodium Peroxodisulfate
A number of DFT programs with various combinations of pseudo-potentials and van der Waals’ dispersive corrections have been used to optimize the...
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Time-Dependent Probabilistic Calculations
This chapter explains how time-dependent probabilistic calculations can be performed with Boolean models when the components of the modelled systems...
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The Anisotropy and Birefringence of Monolayer WS2 Semiconductor
The structural, electronic, and optical properties of transition metal dicalcogenide (WS2) semiconductors were calculated using DFT calculations. For...
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Synthesis, Characterization and Theoretical Calculations of a Novel Azo Derivative with In Vitro and In Silico Biological Studies
An azo molecule, 2,2-dimethyl-5-( m -tolyldiazenyl)-1,3-dioxane-4,6-dione (DTDD), was designed, synthesized and evaluated for its antibacterial...
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Structural and Electronic Properties of Intertwined Defect in Ruddlesden–Popper 2D Perovskites Study Using Density Functional Theory Calculations
The lead halide perovskite material has recently drawn significant attention from the scientific community and has been employed as an active layer...
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Machine Learning Enabled Potential for (BA)2(MA)(n−1)PbnI3n+1 2D Ruddlesden–Popper Perovskite Materials
Lead-halide organic–inorganic perovskite material has recently been the focus of investigation by numerous research groups due to its favorable...
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Selective Adsorption Mechanism of Zinc Ions on the Surfaces of Galena and Sphalerite in the Flotation Separation of Pb-Zn
In this study, selective adsorption mechanism of zinc ions on the surfaces of galena and sphalerite in the flotation separation of Pb-Zn was...
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Polarization in the van der Waals–bonded graphene/hBN heterostructures with triangular pores
This study investigates the effect of strain gradient on polarization with non-centrosymmetric triangular pores in graphene and hexagonal boron...
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New trends in the hydrogen energy storage potentials of (8, 8) SWCNT and SWBNNT using optical adsorption spectra analysis: a DFT study
We have investigated the hydrogen energy storage potentials of (8, 8) single-walled carbon nanotubes (SWCNTs) and (8, 8) single-walled boron nitride...
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A First Principle Study of Structural Properties of KXxI1−X (X = Cl, Br and X = 0.00, 0.25, 0.50, 0.75, and 1.00)
The present work focuses on the investigation of structural properties of alkali halides (KClxI1−x, KBrxI1−x) using the first principle total energy...
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Nanodiamond Modified Micron Alumina for Improved Breakdown Voltage and Thermal Conductivity of Epoxy Composites
The high power and miniaturised design of power equipment brings serious heat dissipation problems and better requirements for the thermal...
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Benzophenone based photostable fluorescent monoazo disperse dyes: Synthesis, AIE, viscosity, UPF and TD-DFT study
Synthesis of a parallel series of hydrophobic azo dyes (4-hydroxy benzophenone and corresponding 4-methoxy benzophenone series) and a comprehensive...
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DFT and Electrochemical Investigations on the Corrosion Inhibition of Mild Steel by Novel Schiff’s Base Derivatives in 1 M HCl Solution
This study aims to explore the inhibitory action of certain derivatives of Schiff’s base, namely 4-(pyridin-2-ylimino) pentan-2-one...
