@Article{EuclidesBarr:2017:SoToRe,
author = "Euclides, Henrique de Oliveira and Barreto, Patr{\'{\i}}cia
Regina Pereira",
affiliation = "{Instituto Nacional de Pesquisas Espaciais (INPE)} and {Instituto
Nacional de Pesquisas Espaciais (INPE)}",
title = "APUAMA: a software tool for reaction rate calculations",
journal = "Journal of Molecular Modeling",
year = "2017",
volume = "23",
number = "6",
month = "June",
keywords = "APUAMA code, Arrhenius, Quantum chemistry, Rate constant,
Rovibrational Levels, Thermodynamic properties, TST.",
abstract = "APUAMA is a free software designed to determine the reaction rate
and thermodynamic properties of chemical species of a reagent
system. With data from electronic structure calculations, the
APUAMA determine the rate constant with tunneling correction, such
as Wigner, Eckart and small curvature, and also, include the
rovibrational level of diatomic molecules. The results are
presented in the form of Arrhenius-Kooij form, for the reaction
rate, and the thermodynamic properties are written down in the
polynomial form. The word APUAMA means fast in Tupi-Guarani
Brazilian language, then the code calculates the reaction rate on
a simple and intuitive graphic interface, the form fast and
practical. As program output, there are several ASCII files with
tabulated information for rate constant, rovibrational levels,
energy barriers and enthalpy of reaction, Arrhenius-Kooij
coefficient, and also, the option to the User save all graphics in
BMP format.",
doi = "10.1007/s00894-017-3337-5",
url = "http://dx.doi.org/10.1007/s00894-017-3337-5",
issn = "1610-2940",
language = "en",
targetfile = "euclides_apuama.pdf",
urlaccessdate = "27 abr. 2024"
}