Fechar
Metadados

@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 = "30 nov. 2020"
}


Fechar