Analysis of molecular and (di)atomic dual-descriptor functions and matrices

Autores
Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Bultinck, Patrick
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, the dual-descriptor is studied in matrix form f(2)(r, r′) and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values. This double partitioning method of the dual-descriptor matrix is proposed within the Hirshfeld-I atoms-in-molecule framework although it is easily extended to other atoms-in-molecules methods. Diagonalizing the resulting atomic and bond dual-descriptor matrices gives eigenvalues and eigenvectors describing the reactivity of atoms and bonds. The dual-descriptor function is the diagonal element of the underlying matrix. The extra information contained in the atom and bond resolution is highlighted and the effect of choosing either the fragment of molecular response or response of molecular fragment approach is quantified. [Figure not available: see fulltext.].
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires; Argentina. 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; Argentina. 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: Bultinck, Patrick. University of Ghent; Bélgica
Materia
ATOMS IN MOLECULES
DUAL-DESCRIPTOR
FRONTIER MOLECULAR ORBITAL
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:11336/52184
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Analysis of molecular and (di)atomic dual-descriptor functions and matricesAlcoba, Diego RicardoOña, Ofelia BeatrizTorre, AliciaLain, LuisBultinck, PatrickATOMS IN MOLECULESDUAL-DESCRIPTORFRONTIER MOLECULAR ORBITALhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work, the dual-descriptor is studied in matrix form f(2)(r, r′) and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values. This double partitioning method of the dual-descriptor matrix is proposed within the Hirshfeld-I atoms-in-molecule framework although it is easily extended to other atoms-in-molecules methods. Diagonalizing the resulting atomic and bond dual-descriptor matrices gives eigenvalues and eigenvectors describing the reactivity of atoms and bonds. The dual-descriptor function is the diagonal element of the underlying matrix. The extra information contained in the atom and bond resolution is highlighted and the effect of choosing either the fragment of molecular response or response of molecular fragment approach is quantified. [Figure not available: see fulltext.].Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires; Argentina. 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; Argentina. 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: Bultinck, Patrick. University of Ghent; BélgicaSpringer2017-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/52184Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Bultinck, Patrick; Analysis of molecular and (di)atomic dual-descriptor functions and matrices; Springer; Journal of Molecular Modeling; 23; 6; 5-2017; 185,1-101610-2940CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://link.springer.com/10.1007/s00894-017-3334-8info:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-017-3334-8info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:04:02Zoai:ri.conicet.gov.ar:11336/52184instacron: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 15:04:03.11CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Analysis of molecular and (di)atomic dual-descriptor functions and matrices
title Analysis of molecular and (di)atomic dual-descriptor functions and matrices
spellingShingle Analysis of molecular and (di)atomic dual-descriptor functions and matrices
Alcoba, Diego Ricardo
ATOMS IN MOLECULES
DUAL-DESCRIPTOR
FRONTIER MOLECULAR ORBITAL
title_short Analysis of molecular and (di)atomic dual-descriptor functions and matrices
title_full Analysis of molecular and (di)atomic dual-descriptor functions and matrices
title_fullStr Analysis of molecular and (di)atomic dual-descriptor functions and matrices
title_full_unstemmed Analysis of molecular and (di)atomic dual-descriptor functions and matrices
title_sort Analysis of molecular and (di)atomic dual-descriptor functions and matrices
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Bultinck, Patrick
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Bultinck, Patrick
author_role author
author2 Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Bultinck, Patrick
author2_role author
author
author
author
dc.subject.none.fl_str_mv ATOMS IN MOLECULES
DUAL-DESCRIPTOR
FRONTIER MOLECULAR ORBITAL
topic ATOMS IN MOLECULES
DUAL-DESCRIPTOR
FRONTIER MOLECULAR ORBITAL
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work, the dual-descriptor is studied in matrix form f(2)(r, r′) and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values. This double partitioning method of the dual-descriptor matrix is proposed within the Hirshfeld-I atoms-in-molecule framework although it is easily extended to other atoms-in-molecules methods. Diagonalizing the resulting atomic and bond dual-descriptor matrices gives eigenvalues and eigenvectors describing the reactivity of atoms and bonds. The dual-descriptor function is the diagonal element of the underlying matrix. The extra information contained in the atom and bond resolution is highlighted and the effect of choosing either the fragment of molecular response or response of molecular fragment approach is quantified. [Figure not available: see fulltext.].
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires; Argentina. 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; Argentina. 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: Bultinck, Patrick. University of Ghent; Bélgica
description In this work, the dual-descriptor is studied in matrix form f(2)(r, r′) and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values. This double partitioning method of the dual-descriptor matrix is proposed within the Hirshfeld-I atoms-in-molecule framework although it is easily extended to other atoms-in-molecules methods. Diagonalizing the resulting atomic and bond dual-descriptor matrices gives eigenvalues and eigenvectors describing the reactivity of atoms and bonds. The dual-descriptor function is the diagonal element of the underlying matrix. The extra information contained in the atom and bond resolution is highlighted and the effect of choosing either the fragment of molecular response or response of molecular fragment approach is quantified. [Figure not available: see fulltext.].
publishDate 2017
dc.date.none.fl_str_mv 2017-05
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/11336/52184
Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Bultinck, Patrick; Analysis of molecular and (di)atomic dual-descriptor functions and matrices; Springer; Journal of Molecular Modeling; 23; 6; 5-2017; 185,1-10
1610-2940
CONICET Digital
CONICET
url http://hdl.handle.net/11336/52184
identifier_str_mv Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Bultinck, Patrick; Analysis of molecular and (di)atomic dual-descriptor functions and matrices; Springer; Journal of Molecular Modeling; 23; 6; 5-2017; 185,1-10
1610-2940
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/10.1007/s00894-017-3334-8
info:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-017-3334-8
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
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
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
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score 13.22299

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