On the definition of the effectively unpaired electron density matrix: A similarity measure approach

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The mathematical concepts of similarity and distance in metric spaces are used to relate Takatsuka et al. and Head-Gordon definitions of the effectively unpaired electron density matrix. This approach opens the possibility of new suitable definitions of this quantity to given purposes. © 2006 Elsevi...

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Autores principales: Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A.
Formato: JOUR
Materias:
Carrier concentration
Chemical engineering
Correlation methods
Mathematical models
Numerical analysis
Electron density matrix
Head-Gordon definitions
Mathematical concepts
Physical chemistry
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v429_n1-3_p286_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00092614_v429_n1-3_p286_Alcoba
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spelling todo:paper_00092614_v429_n1-3_p286_Alcoba2023-10-03T14:08:25Z On the definition of the effectively unpaired electron density matrix: A similarity measure approach Alcoba, D.R. Bochicchio, R.C. Lain, L. Torre, A. Carrier concentration Chemical engineering Correlation methods Mathematical models Numerical analysis Electron density matrix Head-Gordon definitions Mathematical concepts Physical chemistry The mathematical concepts of similarity and distance in metric spaces are used to relate Takatsuka et al. and Head-Gordon definitions of the effectively unpaired electron density matrix. This approach opens the possibility of new suitable definitions of this quantity to given purposes. © 2006 Elsevier B.V. All rights reserved. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00092614_v429_n1-3_p286_Alcoba
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Carrier concentration
Chemical engineering
Correlation methods
Mathematical models
Numerical analysis
Electron density matrix
Head-Gordon definitions
Mathematical concepts
Physical chemistry
spellingShingle Carrier concentration
Chemical engineering
Correlation methods
Mathematical models
Numerical analysis
Electron density matrix
Head-Gordon definitions
Mathematical concepts
Physical chemistry
Alcoba, D.R.
Bochicchio, R.C.
Lain, L.
Torre, A.
On the definition of the effectively unpaired electron density matrix: A similarity measure approach
topic_facet Carrier concentration
Chemical engineering
Correlation methods
Mathematical models
Numerical analysis
Electron density matrix
Head-Gordon definitions
Mathematical concepts
Physical chemistry
description The mathematical concepts of similarity and distance in metric spaces are used to relate Takatsuka et al. and Head-Gordon definitions of the effectively unpaired electron density matrix. This approach opens the possibility of new suitable definitions of this quantity to given purposes. © 2006 Elsevier B.V. All rights reserved.
format JOUR
author Alcoba, D.R.
Bochicchio, R.C.
Lain, L.
Torre, A.
author_facet Alcoba, D.R.
Bochicchio, R.C.
Lain, L.
Torre, A.
author_sort Alcoba, D.R.
title On the definition of the effectively unpaired electron density matrix: A similarity measure approach
title_short On the definition of the effectively unpaired electron density matrix: A similarity measure approach
title_full On the definition of the effectively unpaired electron density matrix: A similarity measure approach
title_fullStr On the definition of the effectively unpaired electron density matrix: A similarity measure approach
title_full_unstemmed On the definition of the effectively unpaired electron density matrix: A similarity measure approach
title_sort on the definition of the effectively unpaired electron density matrix: a similarity measure approach
url http://hdl.handle.net/20.500.12110/paper_00092614_v429_n1-3_p286_Alcoba
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AT bochicchiorc onthedefinitionoftheeffectivelyunpairedelectrondensitymatrixasimilaritymeasureapproach
AT lainl onthedefinitionoftheeffectivelyunpairedelectrondensitymatrixasimilaritymeasureapproach
AT torrea onthedefinitionoftheeffectivelyunpairedelectrondensitymatrixasimilaritymeasureapproach
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