Related papers: Evolutionary construction of formation energy conv…
We describe a star cluster formation model that includes individual star formation from self-gravitating, magnetized gas, coupled to collisional stellar dynamics. The model uses the Astrophysical Multi-purpose Software Environment (AMUSE)…
Materials play a critical role in various technological applications. Identifying and enumerating stable compounds, those near the convex hull, is therefore essential. Despite recent progress, generative models either have a relatively low…
Crystal structure prediction algorithms have become powerful tools for materials discovery in recent years, however, they are usually limited to relatively small systems. The main challenge is that the number of local minima grows…
Energies of a certain class of fullerene molecules (elongated, contracted, and regular icosahedral fullerenes) are numerically calculated using a microscopic description of carbon-carbon bonding. It is shown how these results can be…
In this work, global search for crystal structures of ternary Mg-Sc-H hydrides (Mg$_x$Sc$_y$H$_z$) under high pressure ($100 \le P \le 200$ GPa) were performed using the evolutionary algorithm and first-principles calculations. Based on…
Parameters of the nonorthogonal tight-binding model for hydrocarbons are derived based on a criterion of the best agreement between the calculated and experimental values of bond lengths and binding energies for different molecules CnHm.…
We report the discovery of a pristine crystalline 3D carbon that is magnetic, electrically conductive and stable under ambient conditions. This carbon material, which has remained elusive for decades, is synthesized by using the chemical…
Reduction of detailed chemical reaction mechanisms is one of the key methods for mitigating the computational cost of reactive flow simulations. Exploitation of species and elementary reaction sparsity ensures the compactness of the reduced…
Metal superhydrides, known for their high hydrogen content and polyhedral hydrogen cages, are promising candidates for high-temperature superconductivity. Recent research has emphasized "chemical pre-compression," enabling hydrogen…
The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…
Using ab initio thermodynamics, the stability of a wide range of hydrocarbon adsorbates under various chemical vapor deposition (CVD) conditions (temperature, methane and hydrogen pressures) used in experimental graphene growth protocols at…
First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
Two-dimensional transition metal-dichalcogenides are emerging as efficient and cost-effective electrocatalysts for hydrogen evolution reaction (HER). However, only the edge sites of their trigonal prismatic phase show HER-electrocatalytic…
We present a new approach to studying the evolution of massive black hole binaries in a stellar environment. By imposing conservation of total energy and angular momentum in scattering experiments, we find the dissipation forces that are…
We present a new class of hydrodynamical models for the formation of bulges (either massive elliptical galaxies or classical bulges in spirals) in which we implement detailed prescriptions for the chemical evolution of H, He, O and Fe. Our…
In this paper, we propose a method to build molecular cages designed to capture a specific substrate. We model a cage as a graph of atoms with coordinates in space, and several constraints on their edges (degree, length and angle). We use a…
The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
The aim of this work is to develop a formalism for the study of the secular evolution of a binary system which includes interaction due to the tides that each body imparts on the other. We also consider the influence of the $J_2$-related…
The cosmic origin of carbon, a fundamental building block of life, is still uncertain. Yield predictions for massive stars are almost exclusively based on single star models, even though a large fraction interact with a binary companion.…