Determination of energies and electronic densities of functional groups according to partitionings in the physical space

Autores
Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Bochicchio, Roberto Carlos
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work formulates our previously reported partitionings of the first-order reduced density matrix and the molecular electronic energy using for both quantities an identical mathematical framework. The procedure provides a consistent and rigorous scheme for extending our algorithms to unions of atomic domains, in order to describe molecular fragments which can be identified as functional groups. Numerical determinations, performed in several series of organic compounds and clusters, support the reliability of our methodology to describe properties of atomic groups. © 2008 American Chemical Society.
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Bochicchio, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Materia
Reduced Density Materices
Atoms in Molecules
Functional Groups
Partitionings
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/61985
Acceder
id CONICETDig_b09386366a8a4cbbd4713d2aa1606611
oai_identifier_str oai:ri.conicet.gov.ar:11336/61985
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Determination of energies and electronic densities of functional groups according to partitionings in the physical spaceAlcoba, Diego RicardoOña, Ofelia BeatrizTorre, AliciaLain, LuisBochicchio, Roberto CarlosReduced Density MatericesAtoms in MoleculesFunctional GroupsPartitioningshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work formulates our previously reported partitionings of the first-order reduced density matrix and the molecular electronic energy using for both quantities an identical mathematical framework. The procedure provides a consistent and rigorous scheme for extending our algorithms to unions of atomic domains, in order to describe molecular fragments which can be identified as functional groups. Numerical determinations, performed in several series of organic compounds and clusters, support the reliability of our methodology to describe properties of atomic groups. © 2008 American Chemical Society.Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Torre, Alicia. Universidad del País Vasco; EspañaFil: Lain, Luis. Universidad del País Vasco; EspañaFil: Bochicchio, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaAmerican Chemical Society2008-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/61985Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Bochicchio, Roberto Carlos; Determination of energies and electronic densities of functional groups according to partitionings in the physical space; American Chemical Society; Journal of Physical Chemistry A; 112; 40; 10-2008; 10023-100281089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp804225xinfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp804225xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:09:22Zoai:ri.conicet.gov.ar:11336/61985instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 15:09:23.062CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Determination of energies and electronic densities of functional groups according to partitionings in the physical space
title Determination of energies and electronic densities of functional groups according to partitionings in the physical space
spellingShingle Determination of energies and electronic densities of functional groups according to partitionings in the physical space
Alcoba, Diego Ricardo
Reduced Density Materices
Atoms in Molecules
Functional Groups
Partitionings
title_short Determination of energies and electronic densities of functional groups according to partitionings in the physical space
title_full Determination of energies and electronic densities of functional groups according to partitionings in the physical space
title_fullStr Determination of energies and electronic densities of functional groups according to partitionings in the physical space
title_full_unstemmed Determination of energies and electronic densities of functional groups according to partitionings in the physical space
title_sort Determination of energies and electronic densities of functional groups according to partitionings in the physical space
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Bochicchio, Roberto Carlos
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Bochicchio, Roberto Carlos
author_role author
author2 Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Bochicchio, Roberto Carlos
author2_role author
author
author
author
dc.subject.none.fl_str_mv Reduced Density Materices
Atoms in Molecules
Functional Groups
Partitionings
topic Reduced Density Materices
Atoms in Molecules
Functional Groups
Partitionings
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This work formulates our previously reported partitionings of the first-order reduced density matrix and the molecular electronic energy using for both quantities an identical mathematical framework. The procedure provides a consistent and rigorous scheme for extending our algorithms to unions of atomic domains, in order to describe molecular fragments which can be identified as functional groups. Numerical determinations, performed in several series of organic compounds and clusters, support the reliability of our methodology to describe properties of atomic groups. © 2008 American Chemical Society.
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Bochicchio, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
description This work formulates our previously reported partitionings of the first-order reduced density matrix and the molecular electronic energy using for both quantities an identical mathematical framework. The procedure provides a consistent and rigorous scheme for extending our algorithms to unions of atomic domains, in order to describe molecular fragments which can be identified as functional groups. Numerical determinations, performed in several series of organic compounds and clusters, support the reliability of our methodology to describe properties of atomic groups. © 2008 American Chemical Society.
publishDate 2008
dc.date.none.fl_str_mv 2008-10
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
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://hdl.handle.net/11336/61985
Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Bochicchio, Roberto Carlos; Determination of energies and electronic densities of functional groups according to partitionings in the physical space; American Chemical Society; Journal of Physical Chemistry A; 112; 40; 10-2008; 10023-10028
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/61985
identifier_str_mv Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Bochicchio, Roberto Carlos; Determination of energies and electronic densities of functional groups according to partitionings in the physical space; American Chemical Society; Journal of Physical Chemistry A; 112; 40; 10-2008; 10023-10028
1089-5639
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp804225x
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp804225x
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1846083241512009728
score 13.124843

Publicaciones similares