Literature DB >> 28477240

APUAMA: a software tool for reaction rate calculations.

Henrique O Euclides1, Patricia R P Barreto2.   

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.

Keywords:  APUAMA code; Arrhenius; Quantum chemistry; Rate constant; Rovibrational Levels; TST; Thermodynamic properties

Year:  2017        PMID: 28477240     DOI: 10.1007/s00894-017-3337-5

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  2 in total

1.  KiSThelP: a program to predict thermodynamic properties and rate constants from quantum chemistry results.

Authors:  Sébastien Canneaux; Frédéric Bohr; Eric Henon
Journal:  J Comput Chem       Date:  2014-01-05       Impact factor: 3.376

2.  The Dalton quantum chemistry program system.

Authors:  Kestutis Aidas; Celestino Angeli; Keld L Bak; Vebjørn Bakken; Radovan Bast; Linus Boman; Ove Christiansen; Renzo Cimiraglia; Sonia Coriani; Pål Dahle; Erik K Dalskov; Ulf Ekström; Thomas Enevoldsen; Janus J Eriksen; Patrick Ettenhuber; Berta Fernández; Lara Ferrighi; Heike Fliegl; Luca Frediani; Kasper Hald; Asger Halkier; Christof Hättig; Hanne Heiberg; Trygve Helgaker; Alf Christian Hennum; Hinne Hettema; Eirik Hjertenæs; Stinne Høst; Ida-Marie Høyvik; Maria Francesca Iozzi; Branislav Jansík; Hans Jørgen Aa Jensen; Dan Jonsson; Poul Jørgensen; Joanna Kauczor; Sheela Kirpekar; Thomas Kjærgaard; Wim Klopper; Stefan Knecht; Rika Kobayashi; Henrik Koch; Jacob Kongsted; Andreas Krapp; Kasper Kristensen; Andrea Ligabue; Ola B Lutnæs; Juan I Melo; Kurt V Mikkelsen; Rolf H Myhre; Christian Neiss; Christian B Nielsen; Patrick Norman; Jeppe Olsen; Jógvan Magnus H Olsen; Anders Osted; Martin J Packer; Filip Pawlowski; Thomas B Pedersen; Patricio F Provasi; Simen Reine; Zilvinas Rinkevicius; Torgeir A Ruden; Kenneth Ruud; Vladimir V Rybkin; Pawel Sałek; Claire C M Samson; Alfredo Sánchez de Merás; Trond Saue; Stephan P A Sauer; Bernd Schimmelpfennig; Kristian Sneskov; Arnfinn H Steindal; Kristian O Sylvester-Hvid; Peter R Taylor; Andrew M Teale; Erik I Tellgren; David P Tew; Andreas J Thorvaldsen; Lea Thøgersen; Olav Vahtras; Mark A Watson; David J D Wilson; Marcin Ziolkowski; Hans Agren
Journal:  Wiley Interdiscip Rev Comput Mol Sci       Date:  2014-05
  2 in total
  1 in total

1.  "Transitivity": A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena.

Authors:  Hugo G Machado; Flávio O Sanches-Neto; Nayara D Coutinho; Kleber C Mundim; Federico Palazzetti; Valter H Carvalho-Silva
Journal:  Molecules       Date:  2019-09-25       Impact factor: 4.411

  1 in total

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