Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation

Autores
Duchowicz, Pablo Román; Castro, Eduardo Alberto
Año de publicación
2001
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Centro de Química Inorgánica
Materia
Química
Density functional theory energy
Enthalpy of formation
Atom equivalents method
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/127855
Acceder
id SEDICI_4d15ac09f88b48cec22b1db0f1c9b0a2
oai_identifier_str oai:sedici.unlp.edu.ar:10915/127855
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formationDuchowicz, Pablo RománCastro, Eduardo AlbertoQuímicaDensity functional theory energyEnthalpy of formationAtom equivalents methodWe 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.Centro de Química Inorgánica2001-12-18info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf227-241http://sedici.unlp.edu.ar/handle/10915/127855enginfo:eu-repo/semantics/altIdentifier/issn/1551-7012info:eu-repo/semantics/altIdentifier/issn/1551-7004info:eu-repo/semantics/altIdentifier/doi/10.3998/ark.5550190.0002.115info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2026-02-05T12:17:02Zoai:sedici.unlp.edu.ar:10915/127855Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292026-02-05 12:17:03.163SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
title Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
spellingShingle Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
Duchowicz, Pablo Román
Química
Density functional theory energy
Enthalpy of formation
Atom equivalents method
title_short Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
title_full Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
title_fullStr Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
title_full_unstemmed Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
title_sort Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
dc.creator.none.fl_str_mv Duchowicz, Pablo Román
Castro, Eduardo Alberto
author Duchowicz, Pablo Román
author_facet Duchowicz, Pablo Román
Castro, Eduardo Alberto
author_role author
author2 Castro, Eduardo Alberto
author2_role author
dc.subject.none.fl_str_mv Química
Density functional theory energy
Enthalpy of formation
Atom equivalents method
topic Química
Density functional theory energy
Enthalpy of formation
Atom equivalents method
dc.description.none.fl_txt_mv 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.
Centro de Química Inorgánica
description 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.
publishDate 2001
dc.date.none.fl_str_mv 2001-12-18
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/127855
url http://sedici.unlp.edu.ar/handle/10915/127855
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1551-7012
info:eu-repo/semantics/altIdentifier/issn/1551-7004
info:eu-repo/semantics/altIdentifier/doi/10.3998/ark.5550190.0002.115
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
dc.format.none.fl_str_mv application/pdf
227-241
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.11174

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