{"id":77123,"date":"2005-11-11T00:00:00","date_gmt":"2005-11-11T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/calculos-de-propiedades-moleculares-con-metodos-de-correlacion-electronica-extensivos\/"},"modified":"2005-11-11T00:00:00","modified_gmt":"2005-11-11T00:00:00","slug":"calculos-de-propiedades-moleculares-con-metodos-de-correlacion-electronica-extensivos","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/calculos-de-propiedades-moleculares-con-metodos-de-correlacion-electronica-extensivos\/","title":{"rendered":"C\u00e1lculos de propiedades moleculares con m\u00e9todos de correlaci\u00f3n electr\u00f3nica extensivos"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Jos\u00e9 Miguel Junquera Hernandez <\/strong><\/h2>\n<p>Se ha estudiado el papel del m\u00e9todo (sc)2 en el estudio de porpiedades moleculares consistentes con el tama\u00f1o.  se ha desarrollado un software capaz de realizar c\u00e1lculos de este tipo de propiedades electr\u00f3nicas empleando el m\u00e9todo de inter\u00e9s.  se ha aplicado este software y este m\u00e9todo al estudio de diferentes sistemas moleculares de prueba, concluyendose que el m\u00e9todo (sc)2 es capaz de proporcionar propiedades electr\u00f3nicas consistentes con el tama\u00f1o y que suponen una mejora significativa con respecto a las que se obtienen cuando se emplean m\u00e9todos ci no revestidos.  se ha determinado que el mejor conjunto de base para el c\u00e1lculo de este tipo de propiedades es aquel del tipo d-aug-cc-pvtz, as\u00ed como que el incremento del tama\u00f1o del espacio activo tiene un efecto peque\u00f1o en la calidad de las propiedades obtenidas con este m\u00e9todo.  por \u00faltimo, se ha aplicado de manera satisfactoria el m\u00e9todo descrito al estudio de varios sistemas reales para los que exist\u00edan discrepancias entre valores experimentales o estos eran desconocidos.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>C\u00e1lculos de propiedades moleculares con m\u00e9todos de correlaci\u00f3n electr\u00f3nica extensivos<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 C\u00e1lculos de propiedades moleculares con m\u00e9todos de correlaci\u00f3n electr\u00f3nica extensivos <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Jos\u00e9 Miguel Junquera Hernandez <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Universitat de val\u00e9ncia (estudi general)<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 11\/11\/2005<\/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 S\u00e1nchez M\u00e1rin<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: ignacio Nebot gil <\/li>\n<li>carmen Jim\u00e9nez calzado (vocal)<\/li>\n<li>stefano Evangelisti (vocal)<\/li>\n<li>inmaculada Mart\u00edn Garc\u00eda (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Jos\u00e9 Miguel Junquera Hernandez Se ha estudiado el papel del m\u00e9todo (sc)2 en el estudio de porpiedades [&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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