We investigate the electronic properties of atomic chains placed on group-14 two-dimensional materials, Xenes, by analyzing the local electronic properties. Our results show that the hybridization between the chain and the substrate leads to signific...
Relevant uncertainties of theoretical atomic data are vital to determining the accuracy of plasma diagnostics in a number of areas, including, in particular, the astrophysical study. We present a new calculation of the uncertainties on the present th...
The effective use of partial atomic charge models is essential for such purposes in molecular computations as a simplified representation of global charge distribution in a molecule and predicting its conformational behavior. In this work, ten of the...
Charge transporting materials (CTMs) in perovskite solar cells (PSCs) have played an important role in improving the stability by replacing the liquid electrolyte with solid state electron or hole conductors and enhancing the photovoltaic efficiency...
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...
Optimization of equipment structure and process conditions is essential to obtain thin films with the required properties, such as film thickness, trapped charge density, leakage current, and memory characteristics, that ensure reliability of the cor...
With the improvement of integration levels to several nanometers or less, semiconductor leakage current has become an important issue, and oxide-based semiconductors, which have replaced Si-based channel layer semiconductors, have attracted attention...
We are concerned with the classical approach to atomic motions in the vicinity of a wire charged by an oscillating voltage. This mechanism has been proposed to serve for trapping cold neutral atoms. We prove that, under some conditions, the atom must...
To effectively improve the dust reduction rate of fine dust and prevent the occurrence of secondary dust, surfactant-charged water mist dust reduction technology is proposed. First, the water mist induction-charged atomization mechanism was perfected...
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...
The study of highly charged ions (HCI) was pursued first at Uppsala (Sweden), by Edlén and Tyrén in the 1930s. Their work led to the recognition that the solar corona is populated by such ions, an insight which forced massive paradigm changes in sola...
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 studied the consequences of the existence of the second flavor of hydrogen atoms (SFHA)—the existence proven by atomic experiments and evidenced by astrophysical observations—on the resonant charge exchange. We found analytically that there is ind...
The present study is devoted to isolate and study the effect of charge migration on the photoionization from the X@C60. The noble gas atoms, Ar, Kr, and Xe, are confined in the C60 to investigate the impact of charge migration from the entrapped atom...
Measurements of cross-sections of charge exchange between hydrogen atoms and low energy protons (down to the energy ~10 eV) revealed a noticeable discrepancy with previous theories. The experimental cross-sections were systematically slightly higher—...
In this study, the three forms of B2N(−, 0, +)—radical, anion and cation—have been compared in terms of electric potential and atomic charges, ESP, rather than the well-known cut of the potential energy surface (PES). We have realized that the double...
To address the technical problems of broad droplet size spectrum, insufficient atomization uniformity, and spray drift in plant protection unmanned aerial vehicle (UAV) applications, this study developed a novel two-stage aerial electrostatic sprayin...
The second flavor of hydrogen atoms (SFHA) refers to the kind of hydrogen atoms that have only the states of the zero orbital angular momentum (the S-states), both in the discrete and continuous spectra. They were first discovered theoretically in on...
In this paper, the second-order hydrophobic moment for fifteen globular proteins in 150 nonhomologous protein chains was performed in a comparative study involving two sets of hydrophobicity: one selected from the consensus scale and the other derive...
The fundamental mechanism underlying negative-ion catalysis involves bond-strength breaking in the transition state (TS). Doubly-charged atomic/molecular anions are proposed as novel dynamic tunable catalysts, as demonstrated in water oxidation into...
As they hold extraordinary mechanical and physical properties, two-dimensional (2D) atomic layer materials, including graphene, transition metal dichalcogenides, and MXenes, have attracted a great deal of attention. The characterization of energy and...
A quantum battery consisting of an ensemble two-level atom is investigated. The battery is charged simultaneously by a harmonic field and an electrostatic field. The results show that the hybrid charging is superior to the previous case of only harmo...
We aimed to fabricate reliable memory devices using HfO2, which is gaining attention as a charge-trapping layer material for next-generation NAND flash memory. To this end, a new atomic layer deposition process using sequential remote plasma (RP) and...
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...
Quantum crystallography is a fast-developing multidisciplinary area of crystallography. In this work, we analyse the influence of different charge density models (i.e., the multipole model (MM), Hirshfeld atom refinement (HAR), and the transferable a...
The lack of positive evidence for Weakly Interacting Massive Particles (WIMPs) as well as the lack of discovery of supersymmetric (SUSY) particles at the LHC may appeal to a non-supersymmetric solution for the Standard Model problem of the Higgs boso...
We, the QUARTET Collaboration, propose an experiment to measure the nuclear charge radii of light elements with up to 20 times higher accuracy. These are essential both for understanding nuclear physics at low energies, and for experimental and theor...
The line ratios in X-ray emission resulting from charge exchange between highly charged ions (HCIs) and neutral atoms are not only crucial for accurately modeling astrophysical X-ray emissions but also offer a unique perspective on the charge exchang...
We present a new method for coating deposition on micro cutters without an increase in their cutting edges radii caused by the deposition. For this purpose, the cutting edges are sharpened before the coating deposition with a concentrated beam of fas...
The mean lives of certain levels in atoms or not so highly charged ions have been measured with a precision on the order of 0.1%. This is better than most other atomic lifetime measurements, but is still much less precise than many measurements of ot...
In electrostatic atomization, the input electrical energy causes breaking up of the droplet surface by utilizing a mutual repulsion of net charges accumulating on that surface. In this work a number of key parameters controlling the bio-oil droplet b...
New heavy particles with electroweak charges arise in extensions of the standard model. They should take part in sphaleron transitions in the early Universe, which balance baryon asymmetry with the excess of new charged particles. If electrically cha...
Atoms and ions remain in some long-lived excited levels for much longer than in typical “normal” levels, but not forever. Various cases of this so-called metastability that occur in multiply or even highly charged ions are discussed in a...
Multipolar refinements of structural models fitting extensive sets of X-ray diffraction (XRD) data from single crystals of 1,3-bis(dimethylamino)squaraine [SQ, C8H12N2O2] and its dihydrate [SQDH, C8H12N2O2·2H2O], collected at very low T (18 ± 1 K for...
Inspired by the distinguished regulated photochemical and photophysical properties of 2-(2′-hydroxyphenyl)benzazole derivatives, in this work, the novel bis(2′-benzothiazolyl)hydroquinone (BBTHQ) fluorophore is explored, looking at its ph...
The boron-rich boron sub-oxide rhombohedral B6O considered in B12O2 full formulation has a large O-O spacing of ~3 Å and a central vacant position that can receive interstitial atoms X, forming a central O-X-O alignment in the dodecaboron cage...
Complexes were formed pairing FX, FHY, FH2Z, and FH3T (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) with NH3 in order to form an A⋯N noncovalent bond, where A refers to the central atom. Geometries, energetics, atomic charges, and spe...
A group of EUV lines of H- and He-like ions of C provides excellent wavelength calibrations for a position-sensitive multichannel detector at a high-resolution spectrograph. We have exploited this setting for a series of spectra of highly charged Eu...
A search through the Cambridge Structural Database (CSD) for crystal structures containing the [FHF]− anion was carried out. Forty five hydrogen bifluoride structures were found mainly with the H-atom moved from the mid-point of the F…F distance. How...
The spike protein (S-protein) is a crucial part of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), with its many domains responsible for binding, fusion, and host cell entry. In this review we use the density functional theory (DFT)...
The experimental electron density distribution (EDD) of 1-methyluracil (1-MUR) was obtained by single crystal X-ray diffraction (XRD) experiments at 23 K. Four different structural models fitting an extensive set of XRD data to a resolution of (sinθ/...
Herein, I will review our efforts to develop a comprehensive and robust model for the estimation of the first oxidation potential, Ep1, and antioxidant activity, AA, of flavonoids that would, besides enabling fast and cheap prediction of Ep1 and AA f...
The requirements for ever-increasing volumes of data storage have urged intensive studies to find feasible means to satisfy them. In the long run, new device concepts and technologies that overcome the limitations of traditional CMOS-based memory cel...
The puzzle of the direct dark matter search can be resolved by examining the concept of «dark atoms», which consist of hypothetical stable lepton-like particles with a charge of −2n, where n is any natural number, bound to n nuclei...
Scanning tunneling microscopy measurements of height profiles, along the chains of Si atoms on the terrace edges of a perfectly ordered Si(553)-Au surface, reveal an STM bias-dependent mixed periodicity with periods of one, two and one and a half lat...
The impact of the chalcogen atomic electronegativity (O, S, and Se atoms) of new organic molecules on excited-state dynamical reactions is self-evident. Inspired by this kind of distinguished photochemical characteristic, in this work, we performed a...
Starch-based flocculants have been emerged as a promising alternative to conventional synthetic flocculants in wastewater treatment, especially for the treatment of oil sand tailings, as they are low cost, safe, biodegradable, fairly shear-stable, re...
High-k dielectric stacks are regarded as a promising information storage media in the Charge Trapping Non-Volatile Memories, which are the most viable alternative to the standard floating gate memory technology. The implementation of high-k materials...
We investigate the interfacial properties of the non-halogenated ionic liquid (IL), trihexyl(tetradecyl)phosphonium bis(mandelato)borate, [P6,6,6,14][BMB], in proximity to solid surfaces, by means of surface force measurement. The system consists of...
The low-energy heavy ion storage ring CRYRING was transported from Stockholm to Darmstadt, modernized and reconfigured, and recommissioned as CRYRING@ESR. The machine is now in operation with all installations in service and is available as a user fa...
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