Ion-exchanged chabazites have wide applications in industry. In this study, dehydrated Be2+, Mg2+, Ca2+, Sr2+, and Ba2+-exchanged chabazite sieves (CHA-M) were designed, which differ from some reported natural and hydrated chabazite mineral series. T...
The structure property is the fundamental factor in determining the stability, adsorption, catalytic performance, and selectivity of microporous materials. Seven density functional approximations (DFAs) are used to simulate the crystal structure of m...
The photocatalytic degradation of the pharmaceutical compound nadolol over TiO2 under UV-LED irradiation was investigated, with particular emphasis on the inhibitory effects of common low-molecular-weight organic acids. Due to its aromatic (tetralin-...
The behavior of the crystal structure of the zeolitic imidazolate framework ZIF-75 under pressure was studied by means of periodic density functional theory methods. Experimentally, it was shown that this material is tetragonal, space group
The zeolite-catalyzed conversion of DME into chemicals is considered environmentally friendly in industry. The periodic density functional theory, statistical thermodynamics, and the transition state theory are used to study some possible parallel re...
Various solid forms of pharmaceutically important compounds exhibit different physical properties and bioactivity; thus, knowledge of the structural landscape and prediction of spontaneous polymorph transformations for an active pharmaceutical ingred...
We systematically investigated the hydrogen evolution reaction (HER) of six facets of
This study investigates the utilisation of organometallic network frameworks composed of fourth-period transition metals and tetrahydroxyquinone (THQ) in electrocatalytic CO2 reduction. Density functional theory (DFT) calculations were employed in an...
Canister integrity and radionuclides retention is of prime importance for assessing the long term safety of nuclear waste stored in engineered geologic depositories. A comparative investigation of the interaction of uranyl ion with three different mi...
Sulfamic acid (SA) is extensively utilised in industry as a component in the production of flameproof materials, a catalyst for swift and highly efficient synthesis, in dye and pigment manufacturing processes, or as herbicide. Under ambient condition...
Due to the high solubility of uranyl sulfate and selenite minerals, the investigation involving the determination of the crystal structures and physical properties of these minerals is essential in actinide environmental chemistry for the simulation...
The adsorption energies and the activation energy barriers for a series of reactions catalyzed by gold surfaces and obtained theoretically through density functional theory (DFT) based calculations were considered to clarify the role of the low coord...
The universe is molecularly rich, comprising from the simplest molecule (H2) to complex organic molecules (e.g., CH3CHO and NH2CHO), some of which of biological relevance (e.g., amino acids). This chemical richness is intimately linked to the differe...
Many novel physical properties of twisted bilayer graphene have been discovered and studied successively, but the physical mechanism of the chiral modulation of BLG by a twisted angle lacks theoretical research. In this work, the density functional t...
The anomalous transport of particles in the presence of a time-dependent field is considered in the framework of a comb model. This turbulent-like dynamics consists of inhomogeneous time-dependent advection along the x-backbone and Brownian motion al...
The experimental IR spectra of (S)-4′-(1-methylheptyloxycarbonyl) biphenyl-4-yl 4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy) ethyl-1-oxy]-2-fluorobenzoate in the crystal phase are analyzed with the help of dispersion-corrected density functional theo...
As important functional materials, the electronic structure and physical properties of (GaAs)m(AlAs)n superlattices (SLs) have been extensively studied. However, due to limitations of computational methods and computational resources, it is sometimes...
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 (...
Porphyrins are fascinating molecules with applications spanning various scientific fields. In this review we present the use of periodic density functional theory (PDFT) calculations to study the structure, electronic properties, and reactivity of po...
The crystal structure of a new zonisamide cocrystal, an anticonvulsant drug used to treat the symptoms of epilepsy and Parkinson’s disease, with ϵ-caprolactam is reported herein. The structure has been solved by direct space methodologies...
Martensitic transformations, viewed as continuous mappings between triply periodic minimal surfaces (TPMSs), as suggested by Hyde and Andersson (Z. Kristallogr. 1986, 174, 225–236), are extended to include paths between the initial and final ph...
The present work emphasizes the value of periodic density functional theory (DFT) calculations in the assessment of the vibrational spectra of molecular crystals. Periodic calculations provide a nearly one-to-one match between the calculated and obse...
The formations of long-period superstructures strongly influence the properties of Al-rich L1
The electronegativity concept was first formulated by Pauling in the first half of the 20th century to explain quantitatively the properties of chemical bonds between different types of atoms. Today, it is widely known that, in high-pressure regimes,...
This paper introduces a functional framework for modeling cyclical and feedback-driven information flow using a generalized family of derangetropy operators. In contrast to scalar entropy measures such as Shannon entropy, these operators act directly...
Assimilating complex systems to multifractal-type objects reveals continuous and non-differentiable curve dynamics, aligning with the Multifractal Theory of Motion. Two scenarios, a Schrödinger-type and a Madelung-type multifractal scenario, are...
We show that a simple approach to building small computationally inexpensive clusters offers insights on specific structural motifs that stabilize the electronic structure of ZnO. All-electron calculations on ZniOi needle (i = 6, 9, 12, 15, and 18) a...
Local data are essential for the analysis of abrupt conditions in traffic flow. In this research, we address the shortcomings of real-time traffic flow detection data, which inadequately represent the density characteristics of vehicular traffic. To...
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The atomic structure and electronic and magnetic properties of two zig-zag-edged hexagonal nanohelicenes of the second type [1.2] and [2.2] were studied by the density functional theory. These objects possess a helical periodicity and belong to the f...
In this work, using the high-throughput density functional theory calculation method, the influence of 36 alloying elements on the elastic properties of FCC-Cu was systematically studied, and based on the Labusch model, a linear relationship was fitt...
In this work, the various electronic properties of silicon nanotubes (SiNTs) were investigated by the density functional theory. The cooperative and competitive relationships between the chiral angle, periodic boundary conditions, and multi-orbital h...
We present a novel method for the computation of well-defined optimized atomic partial charges and radii from the total electron density. Our method is based on a two-step radical Voronoi tessellation of the (possibly periodic) system and subsequent...
We address the field of soft plasmonics in finite electrolyte liquid systems ranged by insulating membranes by an analogy to the plasmonics of metallic nanostructures. The confined electrolyte systems can be encountered on a bio-cell organizational l...
Ternary BNC nanotubes were modeled and characterized through a periodic density functional theory approach with the aim of investigating the influence on the structural, electronic, mechanical, and transport properties of the quantity and pattern of...
Four Metal-Organic Frameworks (MOFs) were modeled (IRMOF-C-BF2, IRMOF-C-(2)-BF2, IRMOF-C’-BF2, and IRMOF-C-CH2BF2) based on IRMOF-1. A series of linkers, based on Frustrated Lewis Pairs and coumarin moieties, were attached to IRMOF-1 to obtain MOFs w...
The electronic, optical, and anticorrosion properties of planer ZnO crystal and quantum dots are explored using density functional theory calculations. The calculations for the finite ZnO quantum dots were performed in Gaussian 16 using the B3LYP/6-3...
In this work we have provided the first comprehensive investigation of the vibrational spectra of polyhalogenated haloferrocenes; viz 1,1′-dibromoferrocene, 1,1′,2,2′-tetrabromoferrocene, 1,1′,2,2′,3,3′-hexabromofe...
A novel manufacturing process is presented for producing nanopowders and thin films of CuCoO2 (CCO) material. This process utilizes three cost-effective synthesis methods: hydrothermal, sol-gel, and solid-state reactions. The resulting delafossite Cu...
In this work, the adsorption of CO onto the surface of the transition metal Ni at different coverage levels was explored based on the density functional theory (DFT). The corresponding periodic slab plate models were established, and the adsorption p...
Noncovalent interactions involving metals as electron acceptors are continuously under investigation. The term “matere bond” has been proposed to identify noncovalent donor–acceptor interactions where elements of group 7 of the peri...
We present an analysis of the electronic and plasmonic behavior of periodic planar distributions of sufficiently wide graphene nanoribbons, for which a thorough ab initio investigation is practically unfeasible. Our approach is based on a semi-analyt...
Hydrogen interaction with bimetallic Au(Pd) and Au(Rh) systems are studied with the density functional theory (DFT)-based periodic approach. Several bimetallic configurations with varying concentrations of Pd and Rh atoms in the under layer of a gold...
Two new hydrated multicomponent crystals of zwitterionic 2-aminonicotinic acid with maleic and fumaric acids have been obtained and thoroughly characterized by a variety of experimental (X-ray analysis and terahertz Raman spectroscopy) and theoretica...
Isosymmetric phase transitions driven by subtle hydrogen-bond rearrangements remain challenging for periodic density functional theory (DFT), particularly when energy differences between polymorphs are small. Resorcinol represents an interesting case...
The article discusses the UAV lateral motion stabilization system, as a MIMO multiloop multirate continuous-discrete system, specified in the form of an input–output model in the domain of discrete Laplace transform or in the form of a structural dia...
The cocrystallization of trans-[PtI2(NCR)2] (R = NMe21, NEt22, Ph 3, o-ClC6H44) with iodine and iodoform gave the crystalline adducts 1∙4I2, 2∙2CHI3, 3∙2CHI3, and 4∙4I2, whose structures were studied by single-crystal X-ray di...
We have investigated the bulk and surface properties of the group II metal fluorides CaF
In this paper, we investigate the stability of equilibrium in the stage-structured and density-dependent predator–prey system with Beddington–DeAngelis functional response. First, by checking the sign of the real part for eigenvalue, local stability...
This work was carried out to explore the compounds of bismuth with carbon using density functional theory (DFT)-based computations. The structures of the compounds BiC, BiC2, BiC3, Bi2C3, BiC5, and Bi2C5 were predicted at a generalized gradient appro...
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