Description of functional groups by means of domain-restricted reduced density matrices
This report constitutes an application of our previous theoretical works on partitionings of the first-order reduced density matrix according to the atomic domains defined in the theory of atoms in molecules. The numerical determinations obtained reveal that the domain-restricted reduced density mat...
Guardado en:
| Autores principales: | , , , |
|---|---|
| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_1432881X_v118_n5-6_p827_Alcoba |
| Aporte de: |
| id |
todo:paper_1432881X_v118_n5-6_p827_Alcoba |
|---|---|
| record_format |
dspace |
| spelling |
todo:paper_1432881X_v118_n5-6_p827_Alcoba2023-10-03T16:14:04Z Description of functional groups by means of domain-restricted reduced density matrices Alcoba, D.R. Torre, A. Bochicchio, R.C. Lain, L. Atoms in molecules Electron population Reduced density matrices This report constitutes an application of our previous theoretical works on partitionings of the first-order reduced density matrix according to the atomic domains defined in the theory of atoms in molecules. The numerical determinations obtained reveal that the domain-restricted reduced density matrices, which are the tools resulting from the former treatments, are suitable devices to describe chemical features of molecular fragments. We have focused attention on a study of functional groups in several series of organic compounds confirming the usefulness of these tools. © 2007 Springer-Verlag. 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_1432881X_v118_n5-6_p827_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 |
Atoms in molecules Electron population Reduced density matrices |
| spellingShingle |
Atoms in molecules Electron population Reduced density matrices Alcoba, D.R. Torre, A. Bochicchio, R.C. Lain, L. Description of functional groups by means of domain-restricted reduced density matrices |
| topic_facet |
Atoms in molecules Electron population Reduced density matrices |
| description |
This report constitutes an application of our previous theoretical works on partitionings of the first-order reduced density matrix according to the atomic domains defined in the theory of atoms in molecules. The numerical determinations obtained reveal that the domain-restricted reduced density matrices, which are the tools resulting from the former treatments, are suitable devices to describe chemical features of molecular fragments. We have focused attention on a study of functional groups in several series of organic compounds confirming the usefulness of these tools. © 2007 Springer-Verlag. |
| format |
JOUR |
| author |
Alcoba, D.R. Torre, A. Bochicchio, R.C. Lain, L. |
| author_facet |
Alcoba, D.R. Torre, A. Bochicchio, R.C. Lain, L. |
| author_sort |
Alcoba, D.R. |
| title |
Description of functional groups by means of domain-restricted reduced density matrices |
| title_short |
Description of functional groups by means of domain-restricted reduced density matrices |
| title_full |
Description of functional groups by means of domain-restricted reduced density matrices |
| title_fullStr |
Description of functional groups by means of domain-restricted reduced density matrices |
| title_full_unstemmed |
Description of functional groups by means of domain-restricted reduced density matrices |
| title_sort |
description of functional groups by means of domain-restricted reduced density matrices |
| url |
http://hdl.handle.net/20.500.12110/paper_1432881X_v118_n5-6_p827_Alcoba |
| work_keys_str_mv |
AT alcobadr descriptionoffunctionalgroupsbymeansofdomainrestrictedreduceddensitymatrices AT torrea descriptionoffunctionalgroupsbymeansofdomainrestrictedreduceddensitymatrices AT bochicchiorc descriptionoffunctionalgroupsbymeansofdomainrestrictedreduceddensitymatrices AT lainl descriptionoffunctionalgroupsbymeansofdomainrestrictedreduceddensitymatrices |
| _version_ |
1782025651031638016 |