Related papers: The covalent radii derived from the first-principl…
We present spectroscopic observations of a sample of 72 emission-line objects, including mainly HII regions, in the spiral galaxy M 33. Spectra were obtained with the multi-object, wide field spectrograph AF2/WYFFOS at the 4.2m WHT…
The cooperative effect plays a significant role in understanding the intermolecular donor-acceptor interactions of hydrogen bonds (H-bonds, D-H...A). Herein, using the benchmark method of high-precision ab initio, the well-known cooperative…
We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO$_{3}$, CrPbO$_{3}$ as well as their equiproportional combination. The local density approximation…
A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are…
A comprehensive compilation of experimental K-shell ionization cross sections induced by electron impact has been assembled, including results up to December 2024. The data are organized according to the target atomic number and to the…
We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon dispersion curves of NpO$_{2}$. The local density approximation$+U$ and the generalized gradient…
The non-LTE line formation for Al I and Si I was calculated with model atmospheres corresponding to F-G-K type stars of different metallicity. To account for inelastic collisions with H I, for the first time we applied the cross sections…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
Constraints from analyticity are combined with experimental electron-proton scattering data to determine the proton charge radius. In contrast to previous determinations, we provide a systematic procedure for analyzing arbitrary data…
Let $\mathcal{C}$ be a decomposable plane curve over an algebraically closed field $k$ of characteristic 0. That is, $\mathcal{C}$ is defined in $k^2$ by an equation of the form $g(x) = f(y)$, where $g$ and $f$ are polynomials of degree at…
Modern spectroscopy of early-type stars often aims at studying complex physical phenomena. Comparatively less attention is paid to identifying and studying the "normal" A- and B-type stars and testing how the basic atomic parameters and…
The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for light elements up to chlorine, but relatively…
We analyze two-particle binding factors of H2, LiH, and HeH+ molecules/ions with the help of our original exact diagonalization ab intio (EDABI) approach. The interelectronic correlations are taken into account rigorously within the second…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
The investigation of primes in certain arithmetic sequences is one of the fundamental problems in number theory and especially, finding blocks of distinct primes has gained a lot of attention in recent years. In this context, we prove the…
A systematic study of the root-mean-square distance between the constituents of weakly-bound nuclei consisting of two halo neutrons and a core is performed using a renormalized zero-range model. The radii are obtained from a universal…
We prove necessary and sufficient conditions for the existence of homogeneous prime elements in normal N-graded rings of dimension two, in terms of rational coefficient Weil divisors on projective curves.
The present manuscript revisits one of the earliest approaches to treating molecular systems within the Schr\"odinger formalism of quantum mechanics: the Heitler-London (HL) model. Originally proposed in 1927 and based on a linear…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
The parameters Phi and N of Miedema are quoted precise to the second decimal place and are considered very accurate after adjustment in their values to correctly predict the signs of the heats of formation of more than 500 metallic binary…