The computation of atomic energies, cross sections and other observables covers a wide spectrum of applications, from rapid estimates to large-scale calculations and the modeling of atomic behavior. These computations are useful and indispensable in...
Electron configurations are known to provide valuable insights into the electronic structure and behavior of atoms. They specify which and how the electronic (sub-) shells are occupied, and are thus an essential ingredient for most atomic observables...
Atomic structure and transition probabilities are fundamental physical data required in many fields of science and technology. Atomic physics codes are freely available to other community users to generate atomic data for their interest, but the qual...
The atomic structure of californium is probed by two-step resonance ionization spectroscopy. Using samples with a total amount of about
In the present study, the local atomic structure of a Nb3Sn superconductor sample has been probed by X-ray absorption fine structure (XAFS) as a function of hydrostatic pressure (from ambient up to 26 GPa) using a diamond anvil cell set-up. The analy...
The paper reviews the history of B-spline methods for atomic structure calculations for bound states. It highlights various aspects of the variational method, particularly with regard to the orthogonality requirements, the iterative self-consistent m...
The paper contains an overview of modern spectroscopic methods for studying the local atomic structure of superparamagnetic nanoparticles based on iron oxide (SPIONs), which are an important class of materials promising for theranostics in oncology....
Atomic structure models of multi-principal-element alloys (or high-entropy alloys) composed of four to eight componential elements in both BCC and FCC lattice structures are built according to the principle of maximum entropy. With the concept of ent...
The interaction of metallic glasses (MGs) with hydrogen can trigger many interesting physical, chemical and mechanical phenomena. However, atomic-scale understanding is still lacking. In this work, molecular dynamics (MD) simulations are employed to...
Atomic structure of N-electron atoms is often determined by solving the Hartree-Fock equations, which are a set of integro-differential equations. The integral part of the Hartree-Fock equations treats electron exchange, but the Hartree-Fock equation...
The interpretation of atomic observations by theory and the testing of computational predictions by experiment are interactive processes. It is necessary to gain experience with “the other side” before claims of achievement can be validated and judge...
Pyrophyllite is extensively used in the high-pressure synthesis industry as a pressure-transmitting medium because of its outstanding pressure transmission, machinability, and insulation. Therefore, the atomic structure, electronic, and mechanical be...
Crystal structure and electrical properties of hafnium-praseodymium oxide thin films grown by atomic layer deposition on ruthenium substrate electrodes were characterized and compared with those of undoped HfO2 films. The HfO2 reference films crystal...
The atomic composition ratio of solution-processed oxide semiconductors is crucial in controlling the electrical performance of thin-film transistors (TFTs) because the crystallinity and defects of the random network structure of oxide semiconductors...
Biological membranes mediate several biological processes that are directly associated with their physical properties but sometimes difficult to evaluate. Supported lipid bilayers (SLBs) are model systems widely used to characterize the structure of...
Montmorillonite is an important layered phyllosilicate material with many useful physicochemical and mechanical properties, which is widely used in medicine, environmental protection, construction industry, and other fields. In order to a get better...
Currently, electrically conductive polymers based on transition metal complexes [M(Salen)], as well as their composites, are among the systems showing promise as catalysts, electrochromic and electroluminescent materials, and electrodes for energy st...
In this paper, the atomic-scale structure fabrication on Si (100) substrate using atomic force microscopy (AFM) with the aid of electrochemical and mechanical processes in a humid environment and under ambient conditions is studied. The local oxidati...
The emphasis of this review is atomically monodisperse Aun nanoclusters catalysts (n = number of metal atom in cluster) that are ideally composed of an exact number of metal atoms. Aun which range in size from a dozen to a few hundred atoms are parti...
RNAs play crucial roles in various essential biological functions, including catalysis and gene regulation. Despite the widespread use of coarse-grained (CG) models/simulations to study RNA 3D structures and dynamics, their direct application is chal...
Asymmetric-atomic-structure catalysts can modulate the interactions between active sites and intermediates through their unique electronic filling states and asymmetric charge distribution, breaking the linear relationship between adsorption energy a...
The explanation of a puzzling observation at the EDGES facility (in 2018) of the redshifted 21 cm spectral line from the early universe, where it was found that the absorption in this line was about two to three times stronger than predicted by the s...
Hyperfine structure constants have many applications, but are often hard to calculate accurately due to large and canceling contributions from different terms of the hyperfine interaction operator, and also from different closed and spherically symme...
The structural parameters of the liquid sheet represent a significant factor influencing the atomization performance, and its measurement is an important part of the agrochemical atomization study. Currently, the measurement predominantly relies on c...
Atoms are proved to be semi-classical electronic systems in the sense of closeness of their exact quantum electron energy spectrum with that calculated within semi-classical approximation. Introduced semi-classical model of atom represents the wave f...
In this work, we investigate quantum correlations, including entanglement and quantum discord, within the hyperfine structure of the hydrogen atom using the Lindblad master equation to model its dynamics as an open quantum system interacting with an...
Background: The structural integrity of the abdominal wall is critically dependent on the organization of aponeurotic tissue, a dense collagen-rich connective structure responsible for directional force transmission. While the clinical relevance of t...
We report an extensive and elaborate theoretical study of atomic properties for Pm-like and Eu-like Tungsten using Flexible Atomic Code (FAC). Excitation energies for 304 and 500 fine structure levels are presented respectively, for W11+ and W13+. Pr...
This investigation involves composite symmetries, which connect different components of atomic nuclei. In particular, supersymmetry (SUSY) connects boson and fermion sectors, and multiconfigurational symmetry (MUSY) bridges different configurations,...
GaAs nanowire arrays have been prepared by anodization of GaAs substrates. The nanowires produced on (111)B GaAs substrates were found to be oriented predominantly perpendicular to the substrate surface. The prepared nanowire arrays have been coated...
We investigate the quantum dynamics of coherence in the hyperfine structure of hydrogen atoms subjected to dephasing noise, modeled using the Lindblad master equation. The effective Hamiltonian describes the spin–spin interaction between the el...
The pursuit of sustainable ammonia production has accelerated the development of electrocatalytic pathways capable of operating under ambient conditions with renewable electricity. Recent studies have revealed that the efficiency and selectivity of b...
Geometrical and structural disorders are inevitable in fabricated photonic structures and can significantly impact their optical performance. Here, we investigate the robustness of perfectly nonreciprocal diffraction (PND) against these two types of...
This study investigated the effect of interactive computer simulation-supported inquiry on South African grade 8 learners’ comprehension of atoms and molecular structures. Two sample groups of 34 learners per sample group were used, one acting...
Mid-gap 1D topological states and their electronic properties on different 2D hybrid structures are investigated using the tight binding Hamiltonian and the Green’s function technique. There are considered straight armchair-edge and zig-zag Su–Schrie...
We studied the atomic structure and mechanical properties of twisted bilayer graphene with a different twist angle using molecular dynamic simulations. The two layers are corrugated after energy minimization. We found two different modes of corrugati...
There exist several codes in the atomic physics community to generate atomic structure and transition probabilities freely and readily distributed to researchers outside atomic physics community, in plasma, astrophysical or nuclear physics communitie...
With the rapid and continuous development of nanomanufacturing technology, the demands for both large range and high precision metrology of structured surfaces are becoming increasingly urgent. This paper proposes a metrological measurement system ba...
The energy levels arising from the electronic orbital
The year 2022 marked the 10th anniversary not only of the
In this study, we assessed the physical and chemical properties of HfO2 thin films deposited by plasma-enhanced atomic layer deposition (PEALD). We confirmed the self-limiting nature of the surface reactions involved in the HfO2 thin film’s gro...
The optical counterpart of the gravitational wave event GW170817, known as kilonova, has provided strong evidence that binary neutron star mergers are favourable sites to host the r-process nucleosynthesis. Kilonova is a quasi-thermal electromagnetic...
The structural study of plant viruses is of great importance to reduce the damage caused by these agricultural pathogens and to support their biotechnological applications. Nowadays, X-ray crystallography, NMR spectroscopy and cryo-electron microscop...
Particle- or fiber-reinforced polymer composites with controlled orientations are attracting interest and applications producing innovative materials, biological constructs, and energy devices. To gain the controlled orientations, filed-assisted synt...
The structural and electrical properties of PtRu bimetallic alloy (BA) thin films prepared via atomic layer deposition (ALD) were systemically investigated according to the film composition, which was controlled at a deposition temperature of 340 &de...
A four-level atomic medium is used to manipulate the diabolic points of the Hermitian Hamiltonian using driving fields of structured light. The diabolic points of the fourth, third, and second orders are observed by the real and imaginary parts of th...
The technique of quantum electrodynamics (QED) calculations of energy levels in the helium atom is reviewed. The calculations start with the solution of the Schrödinger equation and account for relativistic and QED effects by perturbation expansion i...
The diffusion bonding method is one of the most essential manufacturing technologies for Ti-steel composite plates. In this paper, the atomic diffusion behavior at the Fe-Ti interface during the bonding process of Ti-steel composite plates is studied...
The results of first-principles calculations of the structural, electronic, elastic, vibrational, dielectric and optical properties, as well as the Raman and infrared (IR) spectra, of potassium hexafluorosilicate (K2SiF6; KSF) crystal are discussed....
In this study, molecular dynamics simulations are employed to study the influencing factors such as doping concentration, number of atoms, and temperature on the structural characteristics, phase transition, and crystallization of Fe1-x-yNixCoy alloy...
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