Several methods are available to compute the anharmonicity in semirigid molecules.
However, such methods are not yet routinely employed because of their high computational …

Most organic compounds provide vibrational spectra within the CH stretching region, yet the
signal is difficult to interpret because of multiple difficulties in experiment and modeling. To …

Fused silica light-scattering properties are important for many industrial and laboratory
applications. In this work, ab initio molecular dynamics employing periodic boundary …

Vibrational optical activity, consisting of infrared vibrational circular dichroism (VCD) and
vibrational Raman optical activity (ROA), is an area of vibrational spectroscopy of growing …

A new approach Procedure for Investigating Categories of Vibrations (PICVib) for estimating
vibrational frequencies of selected modes using only the structure and energy calculations …

Este documento apresenta a Tese de doutorado do estudante Marcus Vinicius Pereira dos
Santos ao Programa de Pos-Graduacao em Ciˆencia de Materiais da Universidade Federal …