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1. Identity statement
Reference TypeJournal Article
Sitemtc-m21b.sid.inpe.br
Holder Codeisadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S
Identifier8JMKD3MGP3W34P/3P2FU8B
Repositorysid.inpe.br/mtc-m21b/2017/05.31.19.09   (restricted access)
Last Update2017:05.31.19.09.09 (UTC) administrator
Metadata Repositorysid.inpe.br/mtc-m21b/2017/05.31.19.09.09
Metadata Last Update2018:06.04.02.27.30 (UTC) administrator
DOI10.1007/s00894-017-3337-5
ISSN1610-2940
Citation KeyEuclidesBarr:2017:SoToRe
TitleAPUAMA: a software tool for reaction rate calculations
Year2017
MonthJune
Access Date2024, May 14
Type of Workjournal article
Secondary TypePRE PI
Number of Files1
Size5032 KiB
2. Context
Author1 Euclides, Henrique de Oliveira
2 Barreto, Patrícia Regina Pereira
Resume Identifier1
2 8JMKD3MGP5W/3C9JJ2S
Group1 LABAP-COCTE-INPE-MCTIC-GOV-BR
2 LABAP-COCTE-INPE-MCTIC-GOV-BR
Affiliation1 Instituto Nacional de Pesquisas Espaciais (INPE)
2 Instituto Nacional de Pesquisas Espaciais (INPE)
Author e-Mail Address1 henriqueuclides@gmail.com
2 patricia.barreto@inpe.br
JournalJournal of Molecular Modeling
Volume23
Number6
Secondary MarkB1_MEDICINA_II B1_MEDICINA_I B1_INTERDISCIPLINAR B1_FARMÁCIA B1_ENGENHARIAS_III B1_ENGENHARIAS_II B2_QUÍMICA B2_MATERIAIS B2_CIÊNCIAS_BIOLÓGICAS_III B2_CIÊNCIAS_BIOLÓGICAS_II B2_CIÊNCIAS_BIOLÓGICAS_I B2_CIÊNCIA_DA_COMPUTAÇÃO B2_BIOTECNOLOGIA B2_ASTRONOMIA_/_FÍSICA
History (UTC)2017-05-31 19:09:28 :: simone -> administrator :: 2017
2018-06-04 02:27:30 :: administrator -> simone :: 2017
3. Content and structure
Is the master or a copy?is the master
Content Stagecompleted
Transferable1
Content TypeExternal Contribution
Version Typepublisher
KeywordsAPUAMA code
Arrhenius
Quantum chemistry
Rate constant
Rovibrational Levels
Thermodynamic properties
TST
AbstractAPUAMA 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.
AreaFISPLASMA
Arrangementurlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > APUAMA: a software...
doc Directory Contentaccess
source Directory Contentthere are no files
agreement Directory Content
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4. Conditions of access and use
Languageen
Target Fileeuclides_apuama.pdf
User Groupsimone
Reader Groupadministrator
simone
Visibilityshown
Read Permissiondeny from all and allow from 150.163
Update Permissionnot transferred
5. Allied materials
Next Higher Units8JMKD3MGPCW/3ET2RFS
Citing Item Listsid.inpe.br/bibdigital/2013/09.25.21.49 4
sid.inpe.br/mtc-m21/2012/07.13.14.57.42 1
DisseminationWEBSCI; PORTALCAPES; SCOPUS.
Host Collectionsid.inpe.br/mtc-m21b/2013/09.26.14.25.20
6. Notes
Empty Fieldsalternatejournal archivingpolicy archivist callnumber copyholder copyright creatorhistory descriptionlevel e-mailaddress format isbn label lineage mark mirrorrepository nextedition notes orcid pages parameterlist parentrepositories previousedition previouslowerunit progress project rightsholder schedulinginformation secondarydate secondarykey session shorttitle sponsor subject tertiarymark tertiarytype url
7. Description control
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