Artigos científicos, teses e dissertações
Publicados nas melhores instituições de ensino

The study of chloroacetamides has gained economic and technological importance;several researchers have been seeking to improve agricultural practices with the use of herbicides. Thus, the inclusion of computational chemistry to the development of products for the agribusiness mi...

In this work we show that the Layzer theory for atomic calculations provides a theoretical framework and also a powerful computational approach if correct rules for the calculation of the screening parameters are given. Using the virial as a model for potential energy and splitti...

In this work we show that the Layzer theory for atomic calculations, not only provides a theoretical framework but also a powerful computational approach if correct rules for the calculation of the screening parameters are given. Using the virial as a model for potential energy a...

The adsorption of H and S2- species on Pd (100) has been studied with ab initio, density-functional calculations and electrochemical methods. A cluster of five Pd atoms with a frozen geometry described the surface. The computational calculations were performed through the GAUSSIA...

In this review, we show improvements to the semiempirical quantum chemical method RM1 and present a wide range of its applications as reported by researchers of various areas, such as theoretical, organic, physical, analytical, and inorganic chemistry, as well as their interfaces...

By way of Density Functional Theory (DFT)-based computational methods with commercially available software, the computational work of which about the molecular properties, the vibrational modes and vibrational frequencies of finasteride were accomplished for the first time. In or...

This study evaluates the interaction of volatile corrosion inhibitors (VCIs) of the amino group with the zinc or zinc oxide surface by means of computational calculations using density functional theory (DFT) and comparing with experimental methods such as electrochemical impedan...

By way of Density Functional Theory (DFT)-based computational methods with commercially available software, the computational work of which about the molecular properties, the vibrational modes and vibrational frequencies of finasteride were accomplished for the first time. In or...

Energy transfer in the "rapid diffusion" limit from electronically excited terbium(III) chelates in three different charge states to horse heart ferricytochrome c was measured as a function of ionic strength. Theoretical rate constants calculated by numerical integration of the F...

The incessant search for better materials with diverse applications and increasingly smaller size has been performed by numerous research groups. The calcium sulfide semiconductors have been the focus of study for applications in this field. This semiconductor can be applied in t...

The paper presents development of valved pulse combustor designed for application in drying process and drying tests performed in a specially built installation. Laser technique was applied to investigate the flow field and structure of dispersed phase during pulse combustion spr...

The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in Molecules (QTAIM) model was pro...

A detailed theoretical analysis has been carried out to probe the conformational characteristics of (2'-5') polynucleotide chains. Semi-empirical energy calculations are used to estimate the preferred torsional combinations of the monomeric repeating unit. The resulting morpholog...

Although the statistical thermodynamics of noncovalent binding has been considered in a number of theoretical papers, few methods of computing binding affinities are derived explicitly from this underlying theory. This has contributed to uncertainty and controversy in certain are...

The main objective of this work was to analyze four theoretical mechanisms to the reduction (in gas-phase) of acetic acid to ethanol. It was employed NaBH4 in presence of an electrophile (H2SO4). All the calculations were carried out at CBSQB3 method using the Gaussian 98 program...

In this work we present the study of the interaction of the nitronium hexafluorantimonate (NO2SbF6-NHFA) with nanotubos of carbon (5,5), (8,0) and bundles of nanotubos of carbon (8,0). The treatment of nanotubos in TMS/cloroforme solution (tetramethylene sulfone/chloroform) with ...

Polyhalogenated silicenium ions, X3Si+ (X = F, Cl), are common fragment ions in the mass spectra of polyhalogenated silanes obtained by electron ionization. These ions are powerful electrophiles and are believed to play a role in plasma enhanced corrosion processes and plasma enh...

The ongoing evolution of computers has led to several changes in the way of doing science, to create a multitude of new options for solving scientific problems. The implementation of computational methods allowed the theoretical treatment of large systems, complex and different a...

Surface reconstruction is the area dedicated to get complex geometric models from a finite set of unorganized points of object surfaces. This area has become increasingly important in Geometric Modeling and other applications such as Computer Graphics, Computer Vision, Virtual Re...

The Hartree-Fock method (HF) is the principal strategy used in theoretical chemistry for electronic structure calculations. Although valuable results can be obtain with HF, this method has deficiencies in the treatment of some systems, which are related mainly with electronic cor...

On the basis of theoretical B3LYP calculations, Yáñez and co-workers (J. Chem. Theory Comput. 2012, 8, 2293) illustrated that beryllium ions are capable of significantly modulating (changing) the electronic structures of imidazole. In this computational organic chemistry study, t...