Data-driven machine learning approaches with precise predictive capabilities are proposed to address the long-standing challenges in the calculation of complex many-electron atomic systems, including high computational costs and limited accuracy. In...
A set of theoretical atomic radii corresponding to the principal maximum in the radial distribution function, 4πr2R2 for the outermost orbital has been calculated for the ground state of 103 elements of the periodic table using Slater orbitals. The s...
In this study, transition state energy and atomic charge were calculated using the Gaussian 09 program with focus on three-ring PAHs, such as acenaphthylene and anthracene, which are most likely found in contaminated sites. The calculation results we...
In this research, the adsorption performance of individual atoms on the surface of monolayer graphene surface was systematically investigated using machine learning methods to accelerate density functional theory. The adsorption behaviors of over thi...
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....
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...
Cesium hexafluorosilicate (Cs2SiF6, CSF) and potassium hexafluorosilicate (K2SiF6, KSF) compounds are suitable hosts for luminescent impurities. In this work, the results of first-principle calculations of the basic properties of both these compounds...
Simulation of atomic force microscopy (AFM) computationally emulates experimental scanning of a biomolecular structure to produce topographic images that can be correlated with measured images. Its application to the enormous amount of available high...
The octanol–water partition coefficient (logPow) is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the logPow values of 58 compounds were predicted by alchemical fre...
Motional Stark effect (MSE) spectroscopy represents a unique diagnostic tool capable of determining the magnitude of the magnetic field and its direction in the core of fusion plasmas. The primary excitation channel for fast hydrogen atoms in injecte...
Lithium–sulfur (Li–S) batteries with a high theoretical energy density of 2600 Wh·kg−1 are hindered by challenges such as low S conductivity, the polysulfide shuttle effect, low S reduction conversion rate, and sluggish Li2S...
We report the results of a calculation of the normal boiling points of a representative set of 200 organic molecules through the application of QSPR theory. For this purpose we have used a particular set of flexible molecular descriptors, the so call...
Recent advances in non-local thermodynamic equilibrium (non-LTE) plasma simulations, for example in modeling kilonova ejecta, have emphasized the need for consistent and reliable atomic data. Unlike LTE modeling, non-LTE calculations must include a c...
Ions with multiple inner-shell vacancies frequently arise due to their interaction with different targets, such as (intense) light pulses, atoms, clusters or bulk material. They are formed, in addition, if highly charged ions approach surfaces and ca...
High-quality atomic models providing structural information are the results of their refinement versus diffraction data (reciprocal-space refinement), or versus experimental or experimentally based maps (real-space refinement). A proper real-space re...
The hydrogen adsorption characteristics and mechanism of transition metal-doped zeolite template carbon (ZTC) as a novel porous material are studied by theoretical calculations employing first-principle all-electron atomic orbital method based on den...
The strong-field approximation (SFA) has been widely applied in the literature to model the ionization of atoms and molecules by intense laser pulses. A recent re-formulation of the SFA in terms of partial waves and spherical tensor operators helped...
The partitioning of the alloying elements into the γ″ nanoparticles in a Ni2CoFeCrNb0.15 high entropy alloy was studied by the combination of atom probe tomography and first-principles calculations. The atom probe tomography results show...
The orderings of atoms in bimetallic 1.6–2.1 nm-large CuCo nanoparticles, important as catalytic and magnetic materials, were studied using a combination of DFT calculations with a topological approach. The structure and magnetism of Cu50Co151,...
Open f-shell elements still constitute a great challenge for atomic theory owing to their (very) rich fine-structure and strong correlations among the valence-shell electrons. For these medium and heavy elements, many atomic properties are sensitive...
Single-phase high-entropy alloys with compositionally disordered elemental arrangements have excellent strength, but show a serious embrittlement effect with increasing strength. Precipitation-hardened high-entropy alloys, such as those strengthened...
The structural stability of M/Ag(111)–
The effects of 44 types of elements on the stabilities of I1-constitute multi-type long-period stacking-ordered (LPSO) structures in Mg alloys, such as 4H, 6H, 8H, 9R, 12H, 15R, and 16H phases, are systematically investigated by first-principle high-...
Nitrate (NO3−), as a stable nitrogen-containing compound, has caused serious harm to the ecological environment and human health. To reduce nitrate pollution, the catalytic reduction of nitrate (NO3RR) to ammonia (NH3) is a very promising solut...
Structure of model bimetallic PdAu nanoparticles is analyzed aiming to find Pd:Au ratios optimal for existence of Pd1 single-atom surface sites inside outer Au atomic shell. The analysis is performed using density-functional theory (DFT) calculations...
Nanostructured Guinier–Preston (GP) zones are critical for the strength of Al-Mg-Si(-Cu) aluminum alloys. However, there are controversial reports about the structure and growth mechanism of GP zones. In this study, we construct several atomic...
The first-principles calculation method was used to study doping elements with atomic numbers in the range of 23–30 (V–Zn) to form a single-atomic-spin nanochannel in a CoTiSb matrix. In a Ni-Sb single-atomic chain with high spin polariza...
Various COx species formed upon the adsorption and oxidation of CO on palladium and silver single atoms supported on a model ceria nanoparticle (NP) have been studied using density functional calculations. For both metals M, the ceria-supported MCOx...
Using the ab initio calculations, we study the lattice distortion of HfNbTaTiVC5, HfNbTaTiZrC5 and MoNbTaTiVC5 high-entropy carbide (HEC) ceramics. Results indicate that the Bader atomic radius and charge transfer in HECs is very close to those from...
In this work, the interfacial atomic bonding process and atom-matching structure of Al atoms deposited on the crystal plane of CoCrFeNi HEA were investigated by first-principles calculations. The relevant physical parameters, including crystal struct...
Noncentrosymmetric hybrid framework (HF) materials are an important system in discovering new practical second-order nonlinear optical materials. We calculated the second harmonic generation (SHG) response of a noncentrosymmetric (NCS) organic–inorga...
Recently, substitutional doping is proved to be an effective route to induce magnetism to black phosphorene for its application in spintronics. Herein, we investigate the thermodynamic stability, electronic and magnetic properties of doped black phos...
A halogen-bonded complex formed between methane and chlorine monofluoride has been isolated in the gas phase before the reaction between the components and has been characterised through its rotational spectrum, which is of the symmetric-top type but...
Atomic diffusion by the vacancy defect of L12-Al3M (M = Sc, Zr, Er, Y) was investigated based on a first-principles calculation. The point defect formation energies were firstly evaluated. Then, the migration energy for different diffusion paths was...
Under DFT calculations, a systematic investigation is carried out to explore the structures and oxygen evolution reaction (OER) catalytic activities of a series of 2D single-atom catalyst (SAC) systems, which are constructed by doping the transition...
The study of the dynamics of atom–diatom reactions involving two rare gas (Rg) atoms and protons is of crucial importance given the astrophysical relevance of these processes. In a series of previous studies, we have been investigating a number of su...
Electron-impact ionization (EII) processes are essential for modelling high-temperature plasma in quite different research areas, from astrophysics to material science to plasma and fusion research and in several places elsewhere. In most, if not all...
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...
Formaldehyde (CH2O) emerges as a significant air pollutant, necessitating effective strategies for its oxidation to mitigate adverse impacts on human health and the environment. Among various technologies, the photooxidation of CH2O stands out owing...
MXene-supported single-atom catalysts (SACs) for water splitting has attracted extensive attention. However, the easy aggregation of individual metal atoms used as catalytic active centers usually leads to the relatively low loading of synthetic SACs...
Radiative recombination (RR) plasma rate coefficients are often applied to estimate electron densities and temperatures under quite different plasma conditions. Despite their frequent use, however, these rate coefficients are available only for selec...
The rational design of high-performance catalysts for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) is essential for the development of clean and renewable energy technologies, particularly in fuel cells and metal-air batter...
A full theoretical treatment including an ab-initio molecular calculation of the potential energy curves and couplings followed by a semi-classical collision dynamics has been performed for the one-electron capture by S3+ ions in collision with atomi...
Electrochemical nitrogen reduction reaction (NRR) is a promising route for realizing green and sustainable ammonia synthesis under ambient conditions. However, one of the major challenges of currently available Single-atom catalysts (SACs) is poor ca...
The nature of the E–E’ bonds (E, E’ = S and Se) in glutathione disulfide (1) and derivatives 2–3, respectively, was elucidated by applying quantum theory of atoms-in-molecules (QTAIM) dual functional analysis (QTAIM-DFA), to clarify the basic contrib...
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for electronic correlations in heavy atoms is a very difficult computational problem, and an optimization of the basis sets can reduce computationa...
Relativistic triple differential cross-sections (TDCS) for ionization of hydrogen atoms by positron impact have been calculated in the symmetric coplanar geometry. We have used Dirac wave functions to describe free electron’s and positron’s sates. Th...
Electrocatalytic reduction of CO2 to valuable fuels and chemicals can not only alleviate the energy crisis but also improve the atmospheric environment. The key is to develop electrocatalysts that are extremely stable, efficient, selective, and reaso...
The binary synthetic compounds of Pt with chalcogens (O, S, Se, Te), pnictogens (As, Sb, Bi), and intermetallic compounds with Ga, In, and Sn of various stoichiometry were studied via X-ray absorption spectroscopy (XAS). The partial atomic charges of...
A version of the configuration interaction method for atoms with open shells (the Configuration Interaction with Perturbation Theory—CIPT method, PRA 95, 012503 (2017)) is extended for calculation of static and dynamic polarizabilities. Its use...
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