{"id":4319,"date":"2023-03-17T15:29:52","date_gmt":"2023-03-17T14:29:52","guid":{"rendered":"http:\/\/150.145.64.139\/?page_id=4319"},"modified":"2023-10-09T15:36:23","modified_gmt":"2023-10-09T13:36:23","slug":"theory-and-computational-modelling","status":"publish","type":"page","link":"https:\/\/www.ipcf.cnr.it\/it\/ipcf-pillars\/theory-and-computational-modelling\/","title":{"rendered":"Theory and Computational Modelling"},"content":{"rendered":"<div data-elementor-type=\"wp-page\" data-elementor-id=\"4319\" class=\"elementor elementor-4319\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-8f79c23 elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"8f79c23\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-78ab2d8\" data-id=\"78ab2d8\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-cd87660 elementor-widget elementor-widget-spacer\" data-id=\"cd87660\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-20f542a elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"20f542a\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-9a7ca3e\" data-id=\"9a7ca3e\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-21edf22 elementor-widget elementor-widget-text-editor\" data-id=\"21edf22\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Negli ultimi decenni, accanto ai tradizionali approcci sperimentali e teorici, si \u00e8 fortemente imposto il metodo computazionale, che rappresenta oggigiorno il terzo paradigma della Scienza. Il grande vantaggio della simulazione numerica al calcolatore nelle Scienze Chimiche \u00e8 quello di fornire informazioni dettagliate sulle singole molecole e sulle reazioni chimiche di interesse, come se si utilizzasse una sorta di microscopio teorico.<\/p><p>Oggi, l\u2019attivit\u00e0 computazionale di IPCF si concentra soprattutto sui cosiddetti approcci atomistici multi-scala, in cui ciascun atomo in un dato sistema chimico \u00e8 considerato individualmente e trattato secondo le leggi (a) della meccanica quantistica, nel framework dei modelli <em>dinamica molecolare ab initio<\/em> , che permettono un\u2019accurata modellizzazione della struttura elettronica dei sistemi indagati; (b) della meccanica classica, la quale, utilizzando un campo di forze opportunamente parametrizzato, permette di ampliare le scale spaziali e temporali investigate.<\/p><p>Le attivit\u00e0 si inquadrano nelle linee di ricerca dello sviluppo di materiali innovativi, della Chimica e della Fisica computazionale e della spettroscopia, anche applicata a molecole di interesse prebiotico.<\/p><p><a href=\"https:\/\/www.ipcf.cnr.it\/it\/laboratories\/computational-modelling-laboratory\/\" target=\"_blank\" rel=\"noopener\">Computational Modelling Laboratory &#8211; Messina<\/a><\/p><p><a title=\"NanoSoft Laboratory\" href=\"https:\/\/www.ipcf.cnr.it\/it\/laboratories\/nanosoft-laboratory\/\" target=\"_blank\" rel=\"nofollow noopener\">NanosoftLab<\/a> <a title=\"Light Scattering Theory\" href=\"https:\/\/www.ipcf.cnr.it\/it\/research\/light-scattering-theory\/\" target=\"_blank\" rel=\"nofollow noopener\">(Light Scattering Theory) &#8211; Messina<\/a><\/p><p><a href=\"https:\/\/www.ipcf.cnr.it\/it\/laboratories\/rheolab\/\" target=\"_blank\" rel=\"noopener\">RheoLab &#8211; Pisa<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<\/div>","protected":false},"excerpt":{"rendered":"<p>During the last decades, alongside to the traditional experimental and theoretical approaches, the computational method strongly stood out, and nowadays it represents the third paradigm of Science. The main advantage of computer simulations within the Chemical Sciences lies in the possibility of providing detailed \u2013 otherwise difficult-to-achieve \u2013 information at the (sub)molecular level and on [&hellip;]<\/p>\n","protected":false},"author":4,"featured_media":0,"parent":3184,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"footnotes":""},"class_list":["post-4319","page","type-page","status-publish","hentry"],"aioseo_notices":[],"aioseo_head":"\n\t\t<!-- All in One SEO 4.9.8 - aioseo.com -->\n\t<meta name=\"description\" content=\"During the last decades, alongside to the traditional experimental and theoretical approaches, the computational method strongly stood out, and nowadays it represents the third paradigm of Science. 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