{"id":2681,"date":"2024-04-11T09:54:21","date_gmt":"2024-04-11T07:54:21","guid":{"rendered":"http:\/\/10.128.3.28\/?page_id=2681"},"modified":"2025-08-29T11:58:36","modified_gmt":"2025-08-29T09:58:36","slug":"proyecto-gcydex-superficies-de-energia-potencial-en-sistemas-poliatomicos-estudios-cineticos-y-dinamicos-teoricos","status":"publish","type":"page","link":"https:\/\/computaex.es\/en\/proyectos\/proyecto-gcydex-superficies-de-energia-potencial-en-sistemas-poliatomicos-estudios-cineticos-y-dinamicos-teoricos\/","title":{"rendered":"GCYDEX. Superficies de energ\u00eda potencial en sistemas poliat\u00f3micos. Estudios cin\u00e9ticos y din\u00e1micos te\u00f3ricos"},"content":{"rendered":"<div class=\"field field-name-field-proy-investigadores field-type-text-long field-label-above\">\n<div class=\"field-label\" style=\"text-align: justify;\"><strong>Researchers:\u00a0<\/strong><\/div>\n<div class=\"field-items\" style=\"text-align: justify;\">\n<div class=\"field-item even\">\n<ul>\n<li><strong>Joaqu\u00edn Espinosa Garc\u00eda<\/strong>\u00a0(IP,\u00a0<strong>UEx<\/strong>).<\/li>\n<li><strong>Jos\u00e9 C. Corchado Mart\u00edn-Romo<\/strong>\u00a0(<strong>UEx<\/strong>).<\/li>\n<li><strong>Cipriano Rangel Delgado<\/strong>\u00a0(<strong>UEx<\/strong>).<\/li>\n<li><strong>Manuel Monge Palacios<\/strong>\u00a0(<strong>UEx<\/strong>).<\/li>\n<li><strong>Juan de la C. Garc\u00eda Bern\u00e1ldez<\/strong>\u00a0(<strong>UEx<\/strong>).<\/li>\n<li><strong>Alberto Cabello S\u00e1nchez<\/strong>\u00a0(<strong>UEx<\/strong>).<\/li>\n<li><strong>Jos\u00e9 L. Bravo Trinidad<\/strong>\u00a0(<strong>UEx<\/strong>).<\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div>\n<div class=\"field field-name-field-proy-descripcion field-type-text-long field-label-above\" style=\"text-align: justify;\">\n<div class=\"field-label\"><strong>Description:\u00a0<\/strong><\/div>\n<div class=\"field-items\">\n<div class=\"field-item even\">\n<p>Nuestro campo de investigaci\u00f3n se centra en el estudio cin\u00e9tico y din\u00e1mico te\u00f3rico de sistemas poliat\u00f3micos en fase gaseosa, basado en el conocimiento de las superficies de energ\u00eda potencial (SEP). Un reto importante en esta investigaci\u00f3n es la evoluci\u00f3n desde los bien estudiados sistemas \u00e1tomo+di\u00e1tomo a los sistemas poliat\u00f3micos.Este proyecto se desarrolla dentro del grupo de investigaci\u00f3n GCYDEX (Grupo de Cin\u00e9tica y Din\u00e1mica de la\u00a0<strong>Universidad de Extremadura<\/strong>).Las superficies de energ\u00eda potencial desempe\u00f1an un papel central en la completa descripci\u00f3n de un sistema reactivo. Las SEP se construyen como formas funcionales describiendo los modos de tensi\u00f3n, flexi\u00f3n y torsi\u00f3n, y se ajustan a c\u00e1lculos ab initio de estructura electr\u00f3nica de alto nivel.Basados sobre estas SEP, la informaci\u00f3n cin\u00e9tica se obtiene usando la Teor\u00eda Variacional del Estado de Transici\u00f3n (VTST) con inclusi\u00f3n del efecto t\u00fanel mecanocu\u00e1ntico; mientras que la informaci\u00f3n din\u00e1mica se obtiene usando c\u00e1lculos de trayectorias cuasi-cl\u00e1sicas (QCT).Las \u00e1reas de aplicaci\u00f3n incluyen qu\u00edmica de combusti\u00f3n y atmosf\u00e9rica, as\u00ed como cat\u00e1lisis y bioqu\u00edmica.<\/p>\n<\/div>\n<\/div>\n<\/div>\n<div class=\"field field-name-field-proy-objetivos field-type-text-long field-label-above\" style=\"text-align: justify;\">\n<div class=\"field-label\"><strong>Objectives:\u00a0<\/strong><\/div>\n<div class=\"field-items\">\n<div class=\"field-item even\">\n<ul>\n<li>Construir superficies de energ\u00eda potencial anal\u00edticas en sistemas poliat\u00f3micos basados en c\u00e1lculos ab initio de alto nivel.<\/li>\n<li>Realizar estudios cin\u00e9ticos y din\u00e1micos de las reacciones en fase gaseosa.<\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div>\n<div class=\"field field-name-field-proy-metodologia field-type-text-long field-label-above\" style=\"text-align: justify;\">\n<div class=\"field-label\"><strong>Metodolog\u00eda:\u00a0<\/strong><\/div>\n<div class=\"field-items\">\n<div class=\"field-item even\">\n<ul>\n<li>Construcci\u00f3n de la superficie mediante programas escritos por el grupo en Fortran.<\/li>\n<li>La calibraci\u00f3n de estas superficies se basa en c\u00e1lculos de estructura electr\u00f3nica de alto nivel.<\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div>\n<div class=\"field field-name-field-proy-objetivos-alcanzados field-type-text-long field-label-above\" style=\"text-align: justify;\">\n<div class=\"field-label\"><strong>Objetivos alcanzados:\u00a0<\/strong><\/div>\n<div class=\"field-items\">\n<div class=\"field-item even\">\n<ul>\n<li>C\u00e1lculos mecanocu\u00e1nticos de sistemas poliat\u00f3micos para el desarrollo de la Tesis Doctoral de Manuel Monge-Palacios.<\/li>\n<li>Investigaciones sobre el sistema Cl+NH3, el cual presenta una complicada topologia en la superficie de energia potencial.<\/li>\n<li>Comienzo de la construcci\u00f3n de la superficie de potencial para el sistema OH+NH3, el cual presenta valles en el camino de reacci\u00f3n, que complica sobremanera la contrucci\u00f3n de la superficie.<\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div>\n<div class=\"field field-name-field-proy-financiacion field-type-text-long field-label-above\" style=\"text-align: justify;\">\n<div class=\"field-label\"><strong>Sources of funding:\u00a0<\/strong><\/div>\n<div class=\"field-items\">\n<div class=\"field-item even\">\n<ul>\n<li>Parcialmente financiado por la\u00a0<a href=\"http:\/\/www.juntaex.es\/\">Regional Government of Extremadura<\/a>\u00a0(Proyecto n\u00ba PRI07A009).<\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div>\n<div class=\"field field-name-taxonomy-vocabulary-4 field-type-taxonomy-term-reference field-label-hidden\"><\/div>","protected":false},"excerpt":{"rendered":"<p>Investigadores:\u00a0 Joaqu\u00edn Espinosa Garc\u00eda\u00a0(IP,\u00a0UEx). Jos\u00e9 C. Corchado Mart\u00edn-Romo\u00a0(UEx). Cipriano Rangel Delgado\u00a0(UEx). Manuel Monge Palacios\u00a0(UEx). Juan de la C. Garc\u00eda Bern\u00e1ldez\u00a0(UEx). Alberto Cabello S\u00e1nchez\u00a0(UEx). Jos\u00e9 L. Bravo Trinidad\u00a0(UEx). Descripci\u00f3n:\u00a0 Nuestro campo &#8230;<\/p>","protected":false},"author":1,"featured_media":0,"parent":9950,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"categories":[103,81],"tags":[],"class_list":["post-2681","page","type-page","status-publish","hentry","category-ciencias-de-la-vida","category-proyectos"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.6 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>GCYDEX. Superficies de energ\u00eda potencial en sistemas poliat\u00f3micos. Estudios cin\u00e9ticos y din\u00e1micos te\u00f3ricos - Fundaci\u00f3n COMPUTAEX<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/computaex.es\/en\/proyectos\/proyecto-gcydex-superficies-de-energia-potencial-en-sistemas-poliatomicos-estudios-cineticos-y-dinamicos-teoricos\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"GCYDEX. Superficies de energ\u00eda potencial en sistemas poliat\u00f3micos. Estudios cin\u00e9ticos y din\u00e1micos te\u00f3ricos - Fundaci\u00f3n COMPUTAEX\" \/>\n<meta property=\"og:description\" content=\"Investigadores:\u00a0 Joaqu\u00edn Espinosa Garc\u00eda\u00a0(IP,\u00a0UEx). Jos\u00e9 C. Corchado Mart\u00edn-Romo\u00a0(UEx). Cipriano Rangel Delgado\u00a0(UEx). Manuel Monge Palacios\u00a0(UEx). Juan de la C. 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Superficies de energ\u00eda potencial en sistemas poliat\u00f3micos. Estudios cin\u00e9ticos y din\u00e1micos te\u00f3ricos - Fundaci\u00f3n COMPUTAEX","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/computaex.es\/en\/proyectos\/proyecto-gcydex-superficies-de-energia-potencial-en-sistemas-poliatomicos-estudios-cineticos-y-dinamicos-teoricos\/","og_locale":"en_US","og_type":"article","og_title":"GCYDEX. Superficies de energ\u00eda potencial en sistemas poliat\u00f3micos. Estudios cin\u00e9ticos y din\u00e1micos te\u00f3ricos - Fundaci\u00f3n COMPUTAEX","og_description":"Investigadores:\u00a0 Joaqu\u00edn Espinosa Garc\u00eda\u00a0(IP,\u00a0UEx). Jos\u00e9 C. Corchado Mart\u00edn-Romo\u00a0(UEx). Cipriano Rangel Delgado\u00a0(UEx). Manuel Monge Palacios\u00a0(UEx). Juan de la C. Garc\u00eda Bern\u00e1ldez\u00a0(UEx). 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