{"id":7576,"date":"2022-01-30T09:30:37","date_gmt":"2022-01-30T08:30:37","guid":{"rendered":"https:\/\/fermi.univ-tlse3.fr\/?post_type=tribe_events&#038;p=7576"},"modified":"2022-02-11T09:21:54","modified_gmt":"2022-02-11T08:21:54","slug":"graph-theory-meets-born-oppenheimer-molecular-dynamics-and-replica-exchange-monte-carlo-simulation-ariel-francis-perez-mellor-lcpq-seminar-10-02-2022","status":"publish","type":"tribe_events","link":"https:\/\/fermi.univ-tlse3.fr\/fr\/home\/event\/graph-theory-meets-born-oppenheimer-molecular-dynamics-and-replica-exchange-monte-carlo-simulation-ariel-francis-perez-mellor-lcpq-seminar-10-02-2022\/","title":{"rendered":"Graph theory meets Born Oppenheimer molecular dynamics and replica-exchange Monte Carlo simulation. &#8211; (Ariel Francis Perez Mellor \/ LCPQ \/ Seminar). &#8211; 10\/02\/2022"},"content":{"rendered":"<p><span style=\"font-size: 20px;\"><strong>Ariel Francis Perez Mellor<\/strong><\/span> (from the University of Geneva and hosted by Aude Simon)<\/p>\n<p><span style=\"font-size: 20px;\"><strong>Abstract:<\/strong><\/span><\/p>\n<p>Analysis based on graph theory is applied nowadays to different problems encountered in a wide variety of fields such as biology, computer science, physics, mathematics, and chemistry, among others. It allows a compre- hensive understanding of the different interactions and processes that take place in the investigated system. In this seminar, I will discuss how graph theory can be used to analyze a set of Born-Oppenheimer molecular trajec- tories. The first part of the talk will be dedicated to explaining a developed methodology <strong>[1]<\/strong> and the second part will focus on how it is used to under- stand the complex dynamics dissociation in the gas phase of three systems: the protonated cyclo Gly-Gly and the naphthalene and azulene cations. Fi- nally, I will show how this methodology can be extended to the analysis of a set of replica-exchange Monte-Carlo trajectories. To this end, the phase change diagram of C28H0\u221212\u00a0and C60H0\u221220\u00a0systems will be discussed. The effect of hydrogenation on carbon clusters will be highlighted.<\/p>\n<ul>\n<li>[1] Ariel F. Perez-Mellor and Riccardo Spezia. Determination of kinetic properties in unimolecular dissociation of complex systems from graph theory based anal- ysis of an ensemble of reactive trajectories.\u00a0The Journal of Chemical Physics, 155(12):124103, 2021.<\/li>\n<\/ul>\n<p>Download : <a href=\"https:\/\/fermi.univ-tlse3.fr\/wp-content\/uploads\/2021\/11\/abstract_Seminar_AFPM_10fev2022.pdf\"><span style=\"font-size: 20px;\">abstract_Seminar_AFPM_10fev2022<\/span><\/a><\/p>\n<hr \/>\n<div class=\"leaflet-map WPLeafletMap\" style=\"height:300px; width:80%;\"><\/div><script>\nwindow.WPLeafletMapPlugin = window.WPLeafletMapPlugin || [];\nwindow.WPLeafletMapPlugin.push(function WPLeafletMapShortcode() {\/*<script>*\/\nvar baseUrl = atob('aHR0cHM6Ly97c30udGlsZS5vcGVuc3RyZWV0bWFwLm9yZy97en0ve3h9L3t5fS5wbmc=');\nvar base = (!baseUrl && window.MQ) ?\n    window.MQ.mapLayer() : L.tileLayer(baseUrl,\n        L.Util.extend({}, {\n            detectRetina: 0,\n        },\n        {\"subdomains\":\"abc\",\"noWrap\":false,\"maxZoom\":18}        )\n    );\n    var options = L.Util.extend({}, {\n        layers: [base],\n        attributionControl: false\n    },\n    {\"zoomControl\":true,\"scrollWheelZoom\":true,\"doubleClickZoom\":true,\"fitBounds\":true,\"minZoom\":9,\"maxZoom\":18,\"maxBounds\":null,\"attribution\":\"<a href=\\\"http:\\\/\\\/leafletjs.com\\\" title=\\\"Une biblioth\\u00e8que JS pour des cartes interactives\\\">Leaflet<\\\/a>; \\u00a9 <a href=\\\"http:\\\/\\\/www.openstreetmap.org\\\/copyright\\\">OpenStreetMap<\\\/a> contributeurs\"},\n    {});\nwindow.WPLeafletMapPlugin.createMap(options).setView([43.560705280387,1.4674275538563],16);window.WPLeafletMapPlugin.createScale({});});<\/script>\n<script>\nwindow.WPLeafletMapPlugin = window.WPLeafletMapPlugin || [];\nwindow.WPLeafletMapPlugin.push(function WPLeafletMarkerShortcode() {\/*<script>*\/\nvar map = window.WPLeafletMapPlugin.getCurrentMap();\nvar group = window.WPLeafletMapPlugin.getCurrentGroup();\nvar marker_options = window.WPLeafletMapPlugin.getIconOptions({});\nvar marker = L.marker(\n    [0,0],\n    marker_options\n);\nvar is_image = map.is_image_map;\n    marker.setLatLng( map.getCenter() );\nif (marker_options.draggable) {\n    marker.on('dragend', function () {\n        var latlng = this.getLatLng();\n        var lat = latlng.lat;\n        var lng = latlng.lng;\n        if (is_image) {\n            console.log('leaflet-marker y=' + lat + ' x=' + lng);\n        } else {\n            console.log('leaflet-marker lat=' + lat + ' lng=' + lng);\n        }\n    });\n}\nmarker.addTo( group );\nmarker.bindPopup(window.WPLeafletMapPlugin.unescape('FeRMI'));window.WPLeafletMapPlugin.markers.push( marker );\n        });<\/script>\n","protected":false},"excerpt":{"rendered":"<p>Ariel Francis Perez Mellor (from the University of Geneva and hosted by Aude Simon)<\/p>\n","protected":false},"author":3,"featured_media":0,"template":"","meta":{"neve_meta_sidebar":"","neve_meta_container":"","neve_meta_enable_content_width":"","neve_meta_content_width":0,"neve_meta_title_alignment":"","neve_meta_author_avatar":"","neve_post_elements_order":"","neve_meta_disable_header":"","neve_meta_disable_footer":"","neve_meta_disable_title":"","_tribe_events_status":"","_tribe_events_status_reason":"","footnotes":""},"tags":[],"tribe_events_cat":[48,310,233],"class_list":["post-7576","tribe_events","type-tribe_events","status-publish","hentry","tribe_events_cat-events","tribe_events_cat-lcpq","tribe_events_cat-seminars","cat_events","cat_lcpq","cat_seminars"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.5 - 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