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Tricobalt tetraoxide (Co3O4) is an important catalyst and Co3O4(110) is a frequently exposed surface in Co3O4 nanomaterials. We employed Density-functional theory with on-site Coulomb repulsion U term to study the atomic structures,…
The layered cobaltite [Ca$_2$CoO$_3$]$_{0.62}$[CoO$_2$], often expressed as the approximate formula Ca$_3$Co$_4$O$_9$, is a promising candidate for efficient oxide thermoelectrics but an origin of its unusual thermoelectric transport is…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
Using the Gaussian-03 for ab initio calculations, interactions of various acid molecules with a single water molecule were studied. The molecular and supermolecular optimized structures were found with the Becke-3-Lee-Yang-Parr…
We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular…
First-principles calculations were carried out to provide a chemical basis for proposed structures associated with the recently reported room-temperature superconductivity in a carbonaceous sulfur hydride material under pressure.…
We demonstrate continuous Sisyphus cooling combined with a continuous loading mechanism used to efficiently slow down and accumulate atoms from a guided beam. While the loading itself is based on a single slowing step, applying a radio…
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended lifespans compared to liquid electrolytes. However, the…
The kinetics of carbon condensation, or carbon clustering, in detonation of carbon-rich high explosives is modeled by solving a system of rate equations for concentrations of carbon particles. Unlike previous efforts, the rate equations…
Using the specific model of a system of like charged ions confined between two planar like charged surfaces, we compare the predictions for the energy and density profile of four simulation methods available to treat the long range Coulomb…
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…
We present synthetic line observations of a simulated molecular cloud, utilising a self-consistent treatment of the dynamics and time-dependent chemical evolution. We investigate line emission from the three most common CO isotopologues…
The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. One of the most prominent is machine learning interatomic…
The Hf-O system has been modeled by combining existing experimental data and first-principles calculations results through the CALPHAD approach. Special quasirandom structures of $\alpha$ and $\beta$ hafnium were generated to calculate the…
Thermal properties of covalent organic frameworks (COFs) are of fundamental interest owing to exceptional heat conduction properties. Recent studies have suggested that their thermal conductivities can be enhanced by multiple factors such…
Solid-oxide fuel cells produce electric current from energy released by a spontaneous electrochemical reaction. The efficiency of these devices depends crucially on the microstructure of their electrodes and, in particular, on the…
There is a growing interest in cylindrical structures of hard and soft particles. A promising new method to assemble such structures has recently been introduced by Lee et al. [T. Lee, K. Gizynski, and B. Grzybowski, Adv. Mater. 29, 1704274…
Solar flares involve complex processes that are coupled and span a wide range of temporal, spatial, and energy scales. Modeling such processes self-consistently has been a challenge in the past. Here we present results from simulations that…
Supported Ni catalysts (4,5% wt%) using a Ce-Zr oxide (18/82 molar ratio and a ceria rich surface) depicting advanced redox properties, were deposited by washcoating over cordierite honeycombs (230 and 400 cpsi). FIB-STEM unveiled…
Recently a number of diatomic and polyatomics molecules has been identified as a prospective systems for Doppler/Sisyphus cooling. Doppler/Sisyphus cooling allows to decrease the kinetic energy of molecules down to microkelvin temperatures…