Subir material

Suba sus trabajos a SEDICI, para mejorar notoriamente su visibilidad e impacto

 

Mostrar el registro sencillo del ítem

dc.date.accessioned 2021-11-05T18:45:02Z
dc.date.available 2021-11-05T18:45:02Z
dc.date.issued 2001-12-18
dc.identifier.uri http://sedici.unlp.edu.ar/handle/10915/127855
dc.description.abstract We present an improved atom equivalents method for converting Density Functional Theory energies calculated on molecular mechanics structures to enthalpies of formation. The introduction of bond parameters to an original sent of atom parameters yields a sensible improvement of the enthalpy predictions. The comparison with other similar approaches shows that our present method is a rather better calculation scheme. Some further possible improvements are pointed out. en
dc.format.extent 227-241 es
dc.language en es
dc.subject Density functional theory energy es
dc.subject Enthalpy of formation es
dc.subject Atom equivalents method es
dc.title Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation en
dc.type Articulo es
sedici.identifier.other doi:10.3998/ark.5550190.0002.115 es
sedici.identifier.issn 1551-7012 es
sedici.identifier.issn 1551-7004 es
sedici.creator.person Duchowicz, Pablo Román es
sedici.creator.person Castro, Eduardo Alberto es
sedici.subject.materias Química es
sedici.description.fulltext true es
mods.originInfo.place Centro de Química Inorgánica es
sedici.subtype Articulo es
sedici.rights.license Creative Commons Attribution 4.0 International (CC BY 4.0)
sedici.rights.uri http://creativecommons.org/licenses/by/4.0/
sedici.description.peerReview peer-review es
sedici.relation.journalTitle Arkivoc es
sedici.relation.journalVolumeAndIssue vol. 2001, no. 1 es


Descargar archivos

Thumbnail
Documento completo
Descargar archivo (174.4Kb) - PDF

Este ítem aparece en la(s) siguiente(s) colección(ones)

Creative Commons Attribution 4.0 International (CC BY 4.0) Excepto donde se diga explícitamente, este item se publica bajo la siguiente licencia Creative Commons Attribution 4.0 International (CC BY 4.0)