The first step in comprehending the properties of Au10 clusters is understanding the lowest
energy structure at low and high temperatures. Functional materials operate at finite …

Quercetin in combination with other antioxidants from natural sources and different polarity,
including quercetin-3-rhamnoside, ascorbic acid, and α-tocopherol, were incorporated into …

We studied the formation of AuRh nanoalloys (between 20–150 atoms) in the gas phase by
means of Molecular Dynamics (MD) calculations, exploring three possible formation …

The relative populations of Cu38 isomers depend to a great extent on the temperature.
Density functional theory and nanothermodynamics can be combined to compute the …

This research is the first report of microplastic pollution on the coastline of Chiapas, Mexico,
where five sandy beaches were sampled in a region close to the Mexico-Guatemala border …

Thiamine hydrochloride (THCL), also known as vitamin B1, is an active pharmaceutical
ingredient (API), present on the list of essential medicines developed by the WHO, which …

The efficient and selective electroreduction of CO 2 in chemical fuels can be environment-
energy friendly; however, it highly relies on catalysts with controllable selectivity and …

Understanding the properties of Au $ _ {10} $ clusters entails identifying the lowest energy
structure at cold and warm temperatures. While functional materials operate at finite …

Since the first detection of CH molecule in interstellar medium (ISM), more than 270
molecules have been identified in various astronomical sources in ISM. These molecules …

Total energy computations using density functional theory are typically carried out at a zero
temperature; thus, entropic and thermic contributions to the total energy are neglected, even …