Abstract In this work, Density Functional Theory (DFT) on Gaussian 09 W software was
utilized to investigate the phenylephrine (PE) molecule (C9H13NO2). Firstly, the optimized …

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 …

Abstract Density Functional Theory and canonical ensemble were used to investigate
thermodynamic properties of Syngas and its mixture with natural gas. The following …

Herein, we present the results of our study on the thermodynamic properties of the isomers
of butanol (n-butanol, 2-butanol, i-butanol, and t-butanol) to evaluate their thermodynamic …

This study analyzed the aspirin molecule (C9H8O4) using Density Functional Theory (DFT)
on Gaussian 09W software. First, the structure of aspirin was optimized using the DFT …

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 …

We perform behavioral analysis of natural gas and SYNGAS molecules interacting with a
carbon nanotube at an initial simulation temperature of 300 K, and under a uniform electric …

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 …