{"id":100882,"date":"2018-03-11T10:22:30","date_gmt":"2018-03-11T10:22:30","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/contribuciones-teoricas-al-esclarecimiento-del-papel-jugado-por-catalizadores-y-aditivos-en-algunas-reacciones-qua%c2%admicas-fundamentales\/"},"modified":"2018-03-11T10:22:30","modified_gmt":"2018-03-11T10:22:30","slug":"contribuciones-teoricas-al-esclarecimiento-del-papel-jugado-por-catalizadores-y-aditivos-en-algunas-reacciones-qua%c2%admicas-fundamentales","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica-fisica\/contribuciones-teoricas-al-esclarecimiento-del-papel-jugado-por-catalizadores-y-aditivos-en-algunas-reacciones-qua%c2%admicas-fundamentales\/","title":{"rendered":"Contribuciones te\u00f3ricas al esclarecimiento del papel jugado por catalizadores y aditivos en algunas reacciones qu\u00edmicas fundamentales"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Adri\u00e1n Varela \u00e1lvarez <\/strong><\/h2>\n<p>En esta tesis se han abordado problemas mecan\u00edsticos haciendo uso de las herramientas de la qu\u00edmica computacional. Se ha preferido diversificar la naturaleza de los estudios incluidos con la intenci\u00f3n de hacer uso del mayor n\u00famero posible de herramientas de esta disciplina. De este modo, se han tratado sistemas en fase s\u00f3lida, en disoluci\u00f3n y en fase gaseosa, de inter\u00e9s en \u00e1reas qu\u00edmicas dispares (pol\u00edmeros, s\u00edntesis org\u00e1nica, cat\u00e1lisis org\u00e1nica, cat\u00e1lisis organomet\u00e1lica o qu\u00edmica medioambiental).  los c\u00e1lculos cu\u00e1nticos que permiten establecer las conclusiones de esta tesis se basan en superficies de energ\u00eda potencial dft (density fuctional theory). Se han usado varios funcionales en combinaci\u00f3n con diferentes conjuntos de bases funcionales de calidad doble- o triple-z procedentes de diversos laboratorios. Donde ha sido necesario y posible se han mejorado las estimaciones energ\u00e9ticas mediante rec\u00e1lculos ccsd(t) con bases de calidad triple-z. Los efectos del disolvente fueron incluidos mediante modelos continuos como el pcm (polarizable continuum model) del profesor tomasi y colaboradores, o el sm (solvation model) de los profesores cramer y truhlar.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Contribuciones te\u00f3ricas al esclarecimiento del papel jugado por catalizadores y aditivos en algunas reacciones qu\u00edmicas fundamentales<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Contribuciones te\u00f3ricas al esclarecimiento del papel jugado por catalizadores y aditivos en algunas reacciones qu\u00edmicas fundamentales <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Adri\u00e1n Varela \u00e1lvarez <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Oviedo<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 14\/05\/2010<\/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>Jos\u00e9 \u00e1ngel Sordo Gonzalo<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Jos\u00e9 Manuel Garc\u00eda de la vega <\/li>\n<li>Antonio Largo cabrerizo (vocal)<\/li>\n<li>Emilio San fabian maroto (vocal)<\/li>\n<li>enrique Ort\u00ed guill\u00e9n (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Adri\u00e1n Varela \u00e1lvarez En esta tesis se han abordado problemas mecan\u00edsticos haciendo uso de las herramientas de [&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 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