{"id":53897,"date":"2006-07-07T00:00:00","date_gmt":"2006-07-07T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/development-implementation-and-application-of-electronic-structural-descriptors-to-the-analysis-of-the-chemical-bonding-aromaticity-and-chemical-reactivity\/"},"modified":"2006-07-07T00:00:00","modified_gmt":"2006-07-07T00:00:00","slug":"development-implementation-and-application-of-electronic-structural-descriptors-to-the-analysis-of-the-chemical-bonding-aromaticity-and-chemical-reactivity","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/development-implementation-and-application-of-electronic-structural-descriptors-to-the-analysis-of-the-chemical-bonding-aromaticity-and-chemical-reactivity\/","title":{"rendered":"Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity."},"content":{"rendered":"<h2>Tesis doctoral de <strong> Eduard Matito Gras <\/strong><\/h2>\n<p>En la literatura sobre mec\u00e1nica cu\u00e1ntica se encuentran con frecuencia descriptores basados en la densidad de pares o en la densidad electr\u00f3nica, con un \u00e9xito variable dependiendo del \u00e1mbito de aplicaci\u00f3n. Para que tenga sentido qu\u00edmico un descriptor debe proporcionar la definici\u00f3n de un \u00e1tomo en una mol\u00e9cula o, en cualquier caso, ser capaz de identificar regiones del espacio molecular asociadas con alg\u00fan concepto qu\u00edmico (como puede ser un par solitario o una zona de enlace, entre otros). En esta l\u00ednea se han propuesto varios esquemas de partici\u00f3n: la teor\u00eda de \u00e1tomos en mol\u00e9culas (aim), la funci\u00f3n de localizaci\u00f3n electr\u00f3nica (elf), las celas de voronoi, los \u00e1tomos de hirshfeld, los \u00e1tomos difusos, etc. el objetivo de esta tesis es explorar descriptores de la densidad basados en particiones del espacio molecular de tipo aim, elf o \u00e1tomos difusos, analizar los descriptores que ya existen con diferentes niveles de teor\u00eda, proponer nuevos descriptores de aromaticidad, a la vez que se analiza la capacidad de todas estas herramientas para discernir entre diferentes mecanismos de reacci\u00f3n qu\u00edmica.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity. <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Eduard Matito Gras <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Girona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 07\/07\/2006<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Miquel Sol? Puig<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: fernando Coss\u00edo <\/li>\n<li>Mar\u00eda Bofill josep (vocal)<\/li>\n<li>jerzy Cioslowski (vocal)<\/li>\n<li>jacek Styszynski (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Eduard Matito Gras En la literatura sobre mec\u00e1nica cu\u00e1ntica se encuentran con frecuencia descriptores basados en la [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"footnotes":""},"categories":[18809,17],"tags":[118990,118991,118993,64323,118992,47166],"class_list":["post-53897","post","type-post","status-publish","format-standard","hentry","category-girona","category-quimica","tag-eduard-matito-gras","tag-fernando-cossio","tag-jacek-styszynski","tag-jerzy-cioslowski","tag-maria-bofill-josep","tag-miquel-sol-puig"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/53897","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/comments?post=53897"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/53897\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=53897"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=53897"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=53897"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}