{"id":395,"date":"2021-10-17T20:06:17","date_gmt":"2021-10-17T18:06:17","guid":{"rendered":"http:\/\/gems.sns.it\/?page_id=395"},"modified":"2021-11-15T19:13:50","modified_gmt":"2021-11-15T18:13:50","slug":"quantum-mechanics-fluctuating-charge-protocol-to-compute-solvatochromic-shifts","status":"publish","type":"page","link":"https:\/\/gems.sns.it\/?page_id=395","title":{"rendered":"Quantum Mechanics\/Fluctuating Charge Protocol to Compute Solvatochromic Shifts"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-page\" data-elementor-id=\"395\" class=\"elementor elementor-395\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-878908f elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"878908f\" data-element_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-7fef655\" data-id=\"7fef655\" data-element_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-722f747 elementor-widget elementor-widget-image\" data-id=\"722f747\" data-element_type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<img fetchpriority=\"high\" decoding=\"async\" width=\"1024\" height=\"374\" src=\"https:\/\/gems.sns.it\/wp-content\/uploads\/2021\/10\/Immagine-2-1024x374.png\" class=\"attachment-large size-large wp-image-377\" alt=\"\" srcset=\"https:\/\/gems.sns.it\/wp-content\/uploads\/2021\/10\/Immagine-2-1024x374.png 1024w, https:\/\/gems.sns.it\/wp-content\/uploads\/2021\/10\/Immagine-2-300x110.png 300w, https:\/\/gems.sns.it\/wp-content\/uploads\/2021\/10\/Immagine-2-768x281.png 768w, https:\/\/gems.sns.it\/wp-content\/uploads\/2021\/10\/Immagine-2-1536x562.png 1536w, https:\/\/gems.sns.it\/wp-content\/uploads\/2021\/10\/Immagine-2-2048x749.png 2048w, https:\/\/gems.sns.it\/wp-content\/uploads\/2021\/10\/Immagine-2-1920x702.png 1920w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/>\t\t\t\t\t\t\t\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<section class=\"elementor-section elementor-top-section elementor-element elementor-element-8c2bf07 elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"8c2bf07\" data-element_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-9b7d844\" data-id=\"9b7d844\" data-element_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-797147d elementor-widget elementor-widget-text-editor\" data-id=\"797147d\" data-element_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><\/p>\n<p>The <strong>new paper<\/strong> from Matteo Ambrosetti, Sulejman Skoko, <strong>Tommaso Giovannini<\/strong>, and <strong>Chiara Cappelli<\/strong> has just been published in the Journal of Chemical Theory and Computation, with the title &#8220;Quantum Mechanics\/Fluctuating Charge Protocol to Compute Solvatochromic Shifts&#8221; <a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.1c00763\"><u>https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.1c00763<\/u><\/a>.<\/p>\n<p><\/p>\n<p>In this work, the authors have used a <strong>genetic algorithm<\/strong> in the <strong>optimization<\/strong> of the fluctuating charges (FQ) <strong>parameters<\/strong> for different <strong>solvents<\/strong> including 1,4-dioxane, tetrahydrofuran, acetonitrile, ethanol, methanol, and water. These parameterizations were challenged to reproduce solvatochromic shifts and <strong>gave a reliable description<\/strong> of the experimental trends.<\/p>\n<p><\/p>\n<p>The extension of QM\/FQ to solvents of various polarities and hydrogen-bonding capabilities opens a whole new range of possibilities of applying this technique to model the spectral properties of solvated systems.<\/p>\n<p><\/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>\n\t\t","protected":false},"excerpt":{"rendered":"<p>The new paper from Matteo Ambrosetti, Sulejman Skoko, Tommaso Giovannini, and Chiara Cappelli has just been published in the Journal of Chemical Theory and Computation, with the title &#8220;Quantum Mechanics\/Fluctuating Charge Protocol to Compute Solvatochromic Shifts&#8221; https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.1c00763. In this work, the authors have used a genetic algorithm in the optimization of the fluctuating charges (FQ)&hellip; <br \/> <a class=\"read-more\" href=\"https:\/\/gems.sns.it\/?page_id=395\">Read more<\/a><\/p>\n","protected":false},"author":4,"featured_media":377,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-395","page","type-page","status-publish","has-post-thumbnail","hentry"],"_links":{"self":[{"href":"https:\/\/gems.sns.it\/index.php?rest_route=\/wp\/v2\/pages\/395","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/gems.sns.it\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/gems.sns.it\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/gems.sns.it\/index.php?rest_route=\/wp\/v2\/users\/4"}],"replies":[{"embeddable":true,"href":"https:\/\/gems.sns.it\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=395"}],"version-history":[{"count":14,"href":"https:\/\/gems.sns.it\/index.php?rest_route=\/wp\/v2\/pages\/395\/revisions"}],"predecessor-version":[{"id":534,"href":"https:\/\/gems.sns.it\/index.php?rest_route=\/wp\/v2\/pages\/395\/revisions\/534"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/gems.sns.it\/index.php?rest_route=\/wp\/v2\/media\/377"}],"wp:attachment":[{"href":"https:\/\/gems.sns.it\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=395"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}