{"id":2423,"date":"2024-04-11T08:51:33","date_gmt":"2024-04-11T06:51:33","guid":{"rendered":"http:\/\/10.128.3.28\/?page_id=2423"},"modified":"2025-08-29T12:14:49","modified_gmt":"2025-08-29T10:14:49","slug":"proyecto-ab-initio-molecular-dynamics-of-photovoltaic-organic-self-assembled-monolayers-adsorbed-on-metal-surfaces","status":"publish","type":"page","link":"https:\/\/computaex.es\/en\/proyectos\/proyecto-ab-initio-molecular-dynamics-of-photovoltaic-organic-self-assembled-monolayers-adsorbed-on-metal-surfaces\/","title":{"rendered":"Ab initio molecular dynamics of photovoltaic organic self-assembled monolayers adsorbed on metal surfaces"},"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>Investigador principal:\u00a0Sergio Diaz Tendero.\u00a0<a href=\"https:\/\/www.uam.es\/\">Universidad Aut\u00f3noma de Madrid<\/a>.<\/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>Proyecto asignado a trav\u00e9s de la\u00a0<a href=\"https:\/\/www.res.es\/\">Red Espa\u00f1ola de Supercomputaci\u00f3n<\/a>.<\/p>\n<p>Study of different properties of small carbon clusters, fullerenes, metal clusters and biomolecules. The main purpose is to understand the mechanism behind the collisions of these species with highly charged atomic ions and energetic photons.<br \/>\nIn carbon clusters, the project is focused on properties such as the electronic structure, geometrical properties and stability. For that it uses usual quantum chemistry methods (coupled cluster and multireference methods) as well as Density Functional Theory (DFT).<\/p>\n<p>Study of the charge transfer and fragmentation in collisions of highly charged fullerenes, using a time-dependent close-coupling method developed in our group. The energy deposited leads to fragmentation, which we study using statistical methods also developed in our group.<\/p>\n<p>Study of bigger systems, such as biomolecules (i.e. uracyl or adenine). Application of statistical methods and time-dependent DFT to study the fragmentation of such molecules after collisions with ions and photons.<\/p>\n<\/div>\n<\/div>\n<\/div>","protected":false},"excerpt":{"rendered":"<p>Investigadores:\u00a0 Investigador principal:\u00a0Sergio Diaz Tendero.\u00a0Universidad Aut\u00f3noma de Madrid. Descripci\u00f3n:\u00a0 Proyecto asignado a trav\u00e9s de la\u00a0Red Espa\u00f1ola de Supercomputaci\u00f3n. Study of different properties of small carbon clusters, fullerenes, metal clusters and &#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-2423","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>Ab initio molecular dynamics of photovoltaic organic self-assembled monolayers adsorbed on metal surfaces - 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-ab-initio-molecular-dynamics-of-photovoltaic-organic-self-assembled-monolayers-adsorbed-on-metal-surfaces\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Ab initio molecular dynamics of photovoltaic organic self-assembled monolayers adsorbed on metal surfaces - Fundaci\u00f3n COMPUTAEX\" \/>\n<meta property=\"og:description\" content=\"Investigadores:\u00a0 Investigador principal:\u00a0Sergio Diaz Tendero.\u00a0Universidad Aut\u00f3noma de Madrid. 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