Thermally assisted occupation density functional theory (TAO-DFT) has been an efficient electronic structure method for studying the ground-state properties of large electronic systems with multi-reference character over the past few years. To explor...
The surface-enhanced Raman scattering (SERS) spectra of piperidine adsorbed on silver/chloride colloids were studied by a combined density functional theory (DFT)/time dependent DFT (TD-DFT) approach. The mechanism of chemical enhancement on the Rama...
For the ground-state properties of gas-phase nanomolecules with multi-reference character, thermally assisted occupation (TAO) density functional theory (DFT) has recently been found to outperform the widely used Kohn–Sham DFT when traditional exchan...
We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations. The results of these ongoing ef...
In this work, by using density functional theory (DFT) and time-dependent DFT (TD-DFT) a comprehensive theoretical study on the structural, electronic, optical, and vibrational properties of aluminum nitride (AlxNx) nanoparticles (NPs) is presented....
We investigate, using density functional theory (DFT), the electronic and conducting properties of benzenediamine connected to gold electrodes via different tip structures. We examine a series of binding motifs to the electrodes and calculate the jun...
Direct computation of the discrete Fourier transform (DFT) and its FFT computational algorithms requires multiplication (and addition) of complex numbers. Complex number multiplication requires four real-valued multiplications and two real-valued add...
Access to clean water is a pressing global concern and membrane technologies play a vital role in addressing this challenge. Thin-film composite membranes prepared via interfacial polymerization (IPol) using meta-phenylenediamine (MPD) and trimesoyl...
The novel tetrahedral 10-(4-carboxyphenyl)-2,8-diethyl-5,5-difluoro-1,3,7,9-tetramethyl-5H-di-pyrrolo[1,2-c:2’,1’-f][1,3,2]diazaborinin-4-ium-5-uide [NՈNBF2] BODIPY complex was prepared in a very good yield and via one-pot synthesis. The desired [NՈN...
In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs (...
Integrated sensing and communications (ISAC) is emerging as a key technology of 6G. Owing to the low peak-to-average power ratio (PAPR) property, discrete Fourier transform spread orthogonal frequency-division multiplexing (DFT-s-OFDM) is helpful to...
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods,...
Nowadays, density functional theory (DFT)-based high-throughput computational approach is becoming more efficient and, thus, attractive for finding advanced materials for electrochemical applications. In this work, we illustrate how theoretical model...
This article presents an efficient algorithm for computing a 10-point DFT. The proposed algorithm reduces the number of multiplications at the cost of a slight increase in the number of additions in comparison with the known algorithms. Using a 10-po...
Density functional theory (DFT) calculations allow us to reproduce the SERS (surface-enhanced Raman scattering) spectra of molecules adsorbed on nanostructured metal surfaces and extract the most information this spectroscopy is potentially able to p...
This study proposes broadband direction (DOA) estimation through discrete Fourier transform (DFT) extrapolation. We used DFT extrapolation in the lower band and extended the sampled data to reduce the beam width in the spectral domain and improved th...
The reliable prediction of electronic properties associated with graphene nanosystems can be challenging for conventional electronic structure methods, such as Kohn–Sham (KS) density functional theory (DFT), due to the presence of strong static...
Metallocenes represent one of the most important classes of organometallics with wide prospects for practical use in various fields of chemistry, materials science, molecular electronics, and biomedicine. Many applications of these metal complexes ar...
Chemically modified electrodes based on derivatives of 2-thioxothiazolidin-4-one were mentioned as possible solutions for heavy metal (HM) ions heterogeneous recognition. Such ligands form thin films with reversible responses in the ferrocene redox p...
Recently, mono- and dinuclear complexes have been in the interest of scientists due to their potential application in optoelectronics. Herein, progressive theoretical investigations starting from mononuclear followed by homo- and heterometallic dinuc...
Synchrophasor estimation was mostly used in transmission systems in the past, and it is difficult to directly apply an existing synchrophasor algorithm to a distribution system with a more complex structure and environment. A synchrophasor estimation...
The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1–SQD4) were investigated using density functional theory (DFT) and time-dependent (TD-DFT) density functional theory...
Herein, the X-ray powder diffraction (XRPD) crystal structure of a new Sildenafil cocrystal is reported, where resorcinol has been used as the coformer. The crystal structure has been solved by means of direct space methods used in combination with d...
We studied the interaction between a Cu-doped graphene layer and a CO2 molecule, using DFT, ab initio calculations, and the pseudopotential formalism. We used the Quantum ESPRESSO code package, with the PBE XC functional expression and the semiempiri...
An accurate frequency estimator for real sinusoid based on Discrete Fourier Transform (DFT) is proposed. The proposed estimator is based on the interpolation of the maximum DFT spectral line and two Discrete-Time Fourier Transform (DTFT) spectral lin...
A computational methodology using Density-Functional Theory (DFT) calculations was developed to determine the partition coefficient of a compound in a solution of Sodium Dodecyl Sulfate (SDS) micelles. Different sets of DFT calculations were used to...
Drug delivery systems transfer medications to target locations throughout the body. These systems are often made up of biodegradable and bioabsorbable polymers acting as delivery components. The introduction of density functional theory (DFT) has tre...
Over the past 25 years, magnetic actinide complexes have been the object of considerable attention, not only at the experimental level, but also at the theoretical one. Such systems are of great interest, owing to the well-known larger spin–orb...
The physical layer signaling of the 5G new radio still utilizes cyclic prefix orthogonal frequency division multiplexing (CP-OFDM) and discrete Fourier transform-spread-OFDM (DFT-s-OFDM) to support 5G services for the sake of system-backward compatib...
The derivatives of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) are pivotal ingredients for a large number of functional, stimuli-responsive materials and therapeutic molecules based on their photophysical properties, and there is a urgent nee...
To improve the hole-transport ability and photoelectric properties of perovskite solar cells, the ground-state geometry, frontier molecular orbital, and mobility of two organic molecules were investigated using density functional theory (DFT) with th...
Density Functional Theory (DFT) studies were conducted to evaluate the sensing mechanism between benzene and a polymeric sensing material, referred to as SXFA, which contains trifluoro-groups and OH-groups. These studies were undertaken to improve th...
Fundamental molecular issues in lubrication chemistry were reviewed under categories of solution chemistry, contact chemistry and tribochemistry. By introducing the Density Functional Theory(DFT)-derived chemical reactivity parameters (chemical poten...
The photophysical properties of Cu(II) complexes with 5,10,15,20-meso-tetrakis(phenyl)porphyrin and 5,10,15,20-meso-tetrakis(N-methylpyridium-4-yl)porphyrin are examined via the luminescence and femtosecond time-resolved absorbance methods, respectiv...
N-Benzhydrylformamides are pharmacologically active compounds with anticonvulsant, enzyme-inducing, antihypoxic, and other types of biological activity. The conformational behavior of benzhydrylformamides is determined to a great extent by the presen...
Accurate prediction of properties of large-scale multi-reference (MR) electronic systems remains difficult for traditional computational methods (e.g., the Hartree–Fock theory and Kohn–Sham density functional theory (DFT)). Recently, thermally-assist...
One useful technique for increasing the efficiency of organic dye-sensitized solar cells (DSSCs) is to extend the π-conjugated bridges between the donor (D) and the acceptor (A) units. The present study used the DFT and TD–DFT techniques to...
We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO2, γ-Al2O3, V2O5-WO3-TiO2 and Ni/Al2O3. Aspects of the metal oxide surface structure and the stability and structure of metal clusters on...
As a naturally occurring anthraquinone pigment, chrysophanol (MHAQ) has attracted considerable attention in recent years owing to its efficient photosensitivity under the solar spectrum. Considering the successful use of time-dependent density functi...
Many areas of electronics, engineering and manufacturing rely on ferromagnetic materials, including iron, nickel and cobalt. Very few other materials have an innate magnetic moment rather than induced magnetic properties, which are more common. Howev...
In this work, discrete Fourier transform (DFT)-based channel estimation is proposed in generalized frequency division multiplexing (GFDM) system. In the GFDM system, the subcarriers are non-orthogonal; therefore, the pilot symbols cannot be easily ob...
This study employs density functional theory (DFT) calculations at the B3LYP/6-311+g(d,p) level to investigate the interaction of XH3 gases (X = N, P, As) with the Mn-phthalocyanine molecule (MnPc). Grimme’s D3 dispersion correction is applied...
Roll eccentricity disturbance is a high-frequency periodic change signal caused by the irregular shape of the roll and roll bearing, which is difficult to identify and affects the periodic deviation of the exit thickness of the strip. To achieve rapi...
We performed density functional theory (DFT) calculations on binary and ternary oxo/fluoro crystals of the geochemical twin pair zirconium and hafnium to evaluate and compare their stabilities. This is the first DFT study on bulk ZrF4 or HfF4, as wel...
The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the orig...
The mechanism of the carbonylation of diazomethane in the presence of iron–carbonyl–phosphine catalysts has been investigated by means of DFT calculations at the M06/def-TZVP//B97D3/def2-TZVP level of theory, in combination with the SMD s...
This research focuses on the X-ray structure of 4,6-dichloro-5-nitrobenzofuroxan 1 and of some of its amino derivatives (4a, 4e, 4g, and 4l) and on DFT calculations concerning the nucleophilic reactivity of 1. We have found that by changing the solve...
A series of novel pyrazole amide derivatives were designed and synthesized by multi-step reactions from phenylhydrazine and ethyl 3-oxobutanoate as starting materials, and their structures were characterized by NMR, MS and elemental analysis. The ant...
Corrosion poses a critical challenge to the durability and performance of metals and alloys, particularly steel, with significant economic, environmental, and safety implications. The corrosion susceptibility of steel is influenced by aggressive chem...
A major challenge in improving the overall efficiency of dye-sensitized solar cells is improving the optoelectronic properties of small molecule acceptors. This work primarily investigated the effects of conjugation in nitriles incorporated as accept...
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