Molecularly imprinted polymer (MIP) computational design is expected to become a routine technique prior to synthesis to produce polymers with high affinity and selectivity towards target molecules. Furthermore, using these simulations reduces the co...
Four stereoisomeric monoether derivatives, based on axially chiral (R)- or (S)-BINOL bearing a chiral (+)- or (−)-neomenthyloxy group were synthesised and fully characterised by NMR spectroscopy and X-ray crystallography. The respective tris-mo...
When the bond lengths of 11 molecules containing van der Waals bonds are optimized by 572 methods and 20 basis sets, it is found that the best mean absolute deviations (MADs) of density-functional theory (DFT) methods are 0.005 Å (shown by APFD...
High-pressure chemistry of organic compounds is a hot topic of modern chemistry. In this work, basic computational concepts for high-pressure phase transition studies in molecular crystals are described, showing their advantages and disadvantages. Th...
Nitroxide-based radicals, having the advantage of firm chemical stability, are usable as probes in the detection of nanoscale details in the chemical environment of various multi-component systems, based on subtle variations in their electron paramag...
The development of corrosion inhibitors with outstanding performance is a never-ending and complex process engaged in by researchers, engineers and practitioners. The computational assessment of organic corrosion inhibitors’ performance is a cr...
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...
Two DFT-based methods using hybrid functionals and plane-averaged profiles of the Hartree potential (individual slabs versus vacuum and alternating slabs of both materials), which are frequently used to predict or estimate the offset between bands at...
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,...
Machine learning approaches can drastically decrease the computational time for the predictions of spectroscopic properties in materials, while preserving the quality of the computational approaches. We studied the performance of kernel-ridge regress...
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...
This paper presents a compact structure of recursive discrete Fourier transform (RDFT) with prime factor (PF) and common factor (CF) algorithms to calculate variable-length DFT coefficients. Low-power optimizations in VLSI implementation are applie...
In the study of materials and macromolecules by first-principle methods, the bond order is a useful tool to represent molecules, bulk materials and interfaces in terms of simple chemical concepts. Despite the availability of several methods to comput...
Boron nitride (BN) is a wide-bandgap material for various applications in modern nanotechnologies. In the technology of material science, computational calculations are prerequisites for experimental works, enabling precise property prediction and gu...
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...
The spin–spin coupling constants in ethane, methylamine, and methanol have been calculated using density-functional theory (DFT), coupled-cluster singlesand-doubles (CCSD) theory, and multiconfigurational self-consistent field (MCSCF) theory so as to...
There has been a growing interest in quantitative predictions of the intermolecular binding energy of large complexes. One of the most important quantum chemical techniques capable of such predictions is the domain-based local pair natural orbital (D...
This paper proposes a three-level discrete Fourier transform (DFT) method to provide an accurate estimate of power system frequency in real time. The first level decomposes a power system signal into two orthogonal cosine- and sine-filtered signals....
Existing one-bit direction of arrival (DOA) estimate methods based on sparse recovery or subspace have issues when used for massive uniform linear arrays (MULAs), such as high computing cost, estimation accuracy depending on grid size, or high snapsh...
Antioxidants are various types of compounds that represent a link between biology and chemistry. With the development of theoretical and computational methods, antioxidants are now being studied theoretically. Here, a novel method is presented that a...
The understanding of the excited-state properties of electron donors, acceptors and their interfaces in organic optoelectronic devices is a fundamental issue for their performance optimization. In order to obtain a balanced description of the differe...
Defect calculations for semiconductors demand both large supercells and accurate electronic structures, posing a significant challenge to first-principles methods. Conventional density functional theory (DFT) with local or semi-local exchange-correla...
We implemented a semi-empirical pseudopotential (SEP) method for calculating the band structures of graphene and graphene nanoribbons. The basis functions adopted are two-dimensional plane waves multiplied by several B-spline functions along the perp...
We review the first successes and failures of a “new wave” of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of “enhanced”, dispersion (D), and/or hydrogen-bond (H) corrected density...
This work presents the visual and quantitative comparison of Density Functional Theory (DFT) exchange-correlation energy Exc functionals with Coupled Cluster with Single and Double excitations (CCSD) calculations (and experiment where possib...
The main photophysical properties of a series of expanded bacteriochlorins, recently synthetized, have been investigated by means of DFT and TD-DFT methods. Absorption spectra computed with different exchange-correlation functionals, B3LYP, M06 and ω...
Optical rotation (OR), the most frequently used chiroptical method, is used for the characterization of newly synthesized or isolated compounds. Computational predictions of OR are, however, mainly used for the determination of the absolute configura...
In the current investigation, the molecular structure of the anticonvulsant agent (2E)-2-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]-N-phenylhydrazinecarboxamide ((2E)-HIPC) was theoretically modelled using ab initio Hartree-Fock (HF) and density fun...
Derivatives of (Z)-5-(azulen-1-ylmethylene)-2-thioxothiazolidin-4-one are reported as heavy metal (HM) ligands in heterogeneous systems based on chemically modified electrodes. Their ability to coordinate HMs ions has recently been shown to be very s...
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...
We present a theoretical model to compute the accurate photoionization dynamical parameters (cross-sections, asymmetry parameters and orbital, or cross-section, ratios) from Dyson orbitals obtained with the multi-state complete active space perturbat...
Recently, filter bank multicarrier with offset quadrature amplitude modulation (FBMC/OQAM) has received increasing attention from researchers, owing to its merits and superior spectral efficiency. High peak-to-average power ratio (PAPR) occurs in app...
High-throughput computational screening (HTCS) is an effective tool to accelerate the discovery of active materials for Li-ion batteries. For the evaluation of organic cathode materials, the effectiveness of HTCS depends on the accuracy of the employ...
To better understand graphene and its interactions with polycyclic aromatic hydrocarbons (PAHs), density-functional-theory (DFT) computations were used. Adsorption energy is likely to rise with the number of aromatic rings in the adsorbates. The DFT...
Dispersion-inclusive density functional theory (DFT) methods have unequivocally demonstrated improved performances with respect to standard DFT approximations for modeling large and extended molecular systems at the quantum mechanical level. Yet, in...
The first step in comprehending the properties of Au10 clusters is understanding the lowest energy structure at low and high temperatures. Functional materials operate at finite temperatures; however, energy computations employing density functional...
Lowest-energy structures, the distribution of isomers, and their molecular properties depend significantly on geometry and temperature. Total energy computations using DFT methodology are typically carried out at a temperature of zero K; thereby, ent...
Dye aggregates are of interest for excitonic applications, including biomedical imaging, organic photovoltaics, and quantum information systems. Dyes with large transition dipole moments (
Background/Objectives: Antimicrobial resistance and oxidative stress are major global health challenges, necessitating the development of novel therapeutic agents. Pyrazole derivatives, known for their diverse pharmacological properties, hold promise...
We have developed a highly efficient computation method based on density functional theory (DFT) within a set of fully symmetrized basis functions for the C60 buckyball, which possesses the icosahedral (
Ring-opening polymerization (ROP) of cyclic esters (lactones, lactides, cyclic carbonates and phosphates) is an effective tool to synthesize biocompatible and biodegradable polymers. Metal complexes effectively catalyze ROP, a remarkable diversity of...
Lithium–manganese–oxide (Li-Mn-O) spinel is among the promising and economically viable, high-energy density cathode materials for enhancing the performance of lithium-ion batteries. However, its commercialization is hindered by its poor...
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...
This paper delves into the problem of direct position determination (DPD) for non-Gaussian sources. Existing DPD algorithms are hindered by their high computational complexity from exhaustive grid searches and a disregard for the received signal char...
Gemini surfactant corrosion inhibitor (CI) is one type of CI mainly used in mitigating corrosion in the complex system of oil/gas production industries. Computer modeling methods such as density functional theory (DFT) calculation and molecular dynam...
A grain boundary (GB) is a structure of great concern in materials research, which affects the mechanical properties and electrical conductivity of materials, but the microscopic thermodynamic properties of GBs cannot be explained comprehensively. In...
Over the last few decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT (Density Functional Theory methods)), has promoted the widespread penetration of quantum m...
Accurate modeling of nonbonded interactions between protein kinases and their small molecule inhibitors is essential for structure-based drug design. Quantum chemical methods such as density functional theory (DFT) hold significant promise for quanti...
For front-end wireless applications in small battery-powered devices, discrete Fourier transform (DFT) is a critical processing method for discrete time signals. Advanced radix structures are created to reduce the impact of transistor malfunction. To...
Density functional theory (DFT) is a widely used computational method for predicting the physical and chemical properties of metals and organometals. As the number of electrons and orbitals in an atom increases, DFT calculations for actinide complexe...
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