The recent advances in single-atom applications have shown that it is possible to
manipulate the materials' properties by controlling its structure at the atomic level …

The new coronavirus, SARS-CoV-2, caused the COVID-19 pandemic, characterized by its
high rate of contamination, propagation capacity, and lethality rate. In this work, we …

POPGraphene is a theoretically predicted 2D carbon allotrope which presents a unit cell
with 5–8–5 carbon rings. It presents metallic behavior and has a low diffusion energy barrier …

In this work, we performed a theoretical density functional theory (DFT) and semi-empirical
(PM3) analysis to calculate thermodynamic properties of biokerosene from coconut and …

In this work we used the Density Functional Theory to study the thermodynamic properties
from Brazilein (BZE) and Brazilin (BZI) molecules, main pigments responsible for the red …

A quantum analysis was performed with Density Functional Theory and a canonical
ensemble, in order to predict thermodynamic properties of gasoline with additives at the gas …

The research of the difference measure method for risk probability distribution plays a key
role in the early warning decision-making management of retail supply chain …

In this work we used Density Functional Theory to simulate the molecular electronics
behavior of the nitrogenous bases of human DNA under electric field effects. The results can …

Este é um trabalho teórico-experimental, onde a molécula de foco do estudo é a savinina,
um lignano do tipo dibenzilbutyrolactónico, substâncias que podem ser encontradas em …

Os terpenos são produtos naturais que apresentam diversas propriedades biológicas e
farmacológicas diretamente relacionadas às suas estruturas químicas. Na determinação …