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.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas - Materia
-
Ciencias Exactas
Física
Dual-descriptor
Frontier molecular orbital
Atoms in molecules - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/124806
Ver los metadatos del registro completo
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Analysis of molecular and (di)atomic dual-descriptor functions and matricesAlcoba, Diego RicardoOña, Ofelia BeatrizTorre, AliciaLain, LuisBultinck, PatrickCiencias ExactasFísicaDual-descriptorFrontier molecular orbitalAtoms in moleculesIn this work, the dual-descriptor is studied in matrix form f<sup>(2)</sup> (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.Facultad de Ciencias ExactasInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2017-05-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/124806enginfo:eu-repo/semantics/altIdentifier/issn/0948-5023info:eu-repo/semantics/altIdentifier/issn/1610-2940info:eu-repo/semantics/altIdentifier/pmid/28493204info:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-017-3334-8info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-17T10:12:33Zoai:sedici.unlp.edu.ar:10915/124806Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-17 10:12:33.52SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| 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 Ciencias Exactas Física Dual-descriptor Frontier molecular orbital Atoms in molecules |
| 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 |
Ciencias Exactas Física Dual-descriptor Frontier molecular orbital Atoms in molecules |
| topic |
Ciencias Exactas Física Dual-descriptor Frontier molecular orbital Atoms in molecules |
| dc.description.none.fl_txt_mv |
In this work, the dual-descriptor is studied in matrix form f<sup>(2)</sup> (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. Facultad de Ciencias Exactas Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas |
| description |
In this work, the dual-descriptor is studied in matrix form f<sup>(2)</sup> (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. |
| publishDate |
2017 |
| dc.date.none.fl_str_mv |
2017-05-10 |
| 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 |
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publishedVersion |
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http://sedici.unlp.edu.ar/handle/10915/124806 |
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eng |
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eng |
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