{"id":19273,"date":"2018-03-09T09:08:12","date_gmt":"2018-03-09T09:08:12","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/aplicaciones-de-la-entropia-de-shannon-en-qua%c2%admica-computacional\/"},"modified":"2018-03-09T09:08:12","modified_gmt":"2018-03-09T09:08:12","slug":"aplicaciones-de-la-entropia-de-shannon-en-qua%c2%admica-computacional","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/aplicaciones-de-la-entropia-de-shannon-en-qua%c2%admica-computacional\/","title":{"rendered":"Aplicaciones de la entropia de shannon en qu\u00edmica computacional"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Luis Lorenzo Paris <\/strong><\/h2>\n<p>El objetivo principal de este trabajo ha sido explorar las posibilidades del estad\u00edstico entrop\u00eda de shannon, sh, en diversas aplicaciones en qu\u00edmica computacional. Para ello es necesario poder calcular el valor de sh en cualquier circunstancia, lo que nos ha conducido a determinar la expresi\u00f3n anal\u00edtica de sh de varias funciones de distribuci\u00f3n de uso frecuente y nos ha obligado a desarrollar un procedimiento num\u00e9rico para su estimaci\u00f3n cuando la funci\u00f3n de distribuci\u00f3n es desconocida, este es el algoritmo sebc. En el trabajo se ha determinado tambi\u00e9n la relaci\u00f3n entre la entrop\u00eda termodin\u00e1mica y sh, lo que ha permitido la interpretaci\u00f3n de problemas qu\u00edmicos no computacionales como: la paradoja de gibbs y la cota m\u00ednima de entrop\u00eda. Asimismo, permiti\u00f3 establecer la relaci\u00f3n entre temperatura y  sh. Tambi\u00e9n se ha determinado la sh de diversas variables f\u00edsicas para modelos cl\u00e1sicos sencillos, como el oscilador arm\u00f3nico o el rotor r\u00edgido. se ha aprovechado la relaci\u00f3n entre la entrop\u00eda y sh para estimar la entrop\u00eda est\u00e1ndar de diversos sistemas (entre ellos de manera preferente los amino\u00e1cidos) a trav\u00e9s de simulaciones dm. Tambi\u00e9n hemos estudiado varios sistemas mecanocu\u00e1nticos sencillos. Por \u00faltimo, se ha aplicado sh para caracterizar la densidad de carga at\u00f3mica en sistemas como alcanos y trip\u00e9ptidos, proponiendo la utilizaci\u00f3n de diagramas sh unitaria vs., Poblaci\u00f3n electr\u00f3nica. En esta parte del trabajo se incluye una revisi\u00f3n de la transferibilidad at\u00f3mica en n-alcanos y de la trasferibilidad del residuos glicina entre diversos trip\u00e9ptidos.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Aplicaciones de la entropia de shannon en qu\u00edmica computacional<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Aplicaciones de la entropia de shannon en qu\u00edmica computacional <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Luis Lorenzo Paris <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Vigo<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 30\/09\/2002<\/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>Ricardo Mosquera Castro<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Miguel angel Rios fern\u00e1ndez <\/li>\n<li> Gra\u00f1a rodr\u00edguez Ana Mar\u00eda (vocal)<\/li>\n<li>saulo a. V\u00e1zquez rodr\u00edguez (vocal)<\/li>\n<li>Carlos Estevez valcarcel (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Luis Lorenzo Paris El objetivo principal de este trabajo ha sido explorar las posibilidades del estad\u00edstico entrop\u00eda [&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":[199,645,17,560,416,11599,2793,18657],"tags":[59286,59285,59284,21412,39518,39519],"class_list":["post-19273","post","type-post","status-publish","format-standard","hentry","category-fisica","category-hidrocarburos-alifaticos","category-quimica","category-quimica-fisica","category-quimica-organica","category-teoria-cuantica","category-termodinamica","category-vigo","tag-carlos-estevez-valcarcel","tag-grana-rodriguez-ana-maria","tag-luis-lorenzo-paris","tag-miguel-angel-rios-fernandez","tag-ricardo-mosquera-castro","tag-saulo-a-vazquez-rodriguez"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/19273","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=19273"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/19273\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=19273"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=19273"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=19273"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}