Relative Populations and IR Spectra of Cu Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations.

The relative populations of Cu isomers depend to a great extent on the temperature. Density functional theory and nanothermodynamics can be combined to compute the geometrical optimization of isomers and their spectroscopic properties in an approximate manner. In this article, we investigate entropy-driven isomer distributions of Cu clusters and the effect of temperature on their IR spectra.

Analysis of volatile compounds of five varieties of Maya cocoa during fermentation and drying processes by Venn diagram and PCA.

Fermented cocoa beans can be described as a complex matrix that integrates the chemical history of beans, their processing, and environmental factors. This study presents an analysis that aims to identify volatile compounds of five varieties of fine-aroma cocoa types. The cocoa types studied were Carmelo, Rojo Samuel, Lagarto, Arcoiris, Regalo de Dios, that grow in the Maya lands of Chiapas, Mexico.