{"id":11109,"date":"2024-10-28T13:23:00","date_gmt":"2024-10-28T12:23:00","guid":{"rendered":"https:\/\/fermi.univ-tlse3.fr\/?post_type=tribe_events&#038;p=11109"},"modified":"2024-10-30T08:35:27","modified_gmt":"2024-10-30T07:35:27","slug":"modelisation-dagregats-dhydrocarbures-aromatiques-polycycliques-et-deau-croissance-et-dissociation-heloise-leboucher-lcpq-these-7-11-2024-14h00","status":"publish","type":"tribe_events","link":"https:\/\/fermi.univ-tlse3.fr\/fr\/home\/event\/modelisation-dagregats-dhydrocarbures-aromatiques-polycycliques-et-deau-croissance-et-dissociation-heloise-leboucher-lcpq-these-7-11-2024-14h00\/","title":{"rendered":"Mod\u00e9lisation d&rsquo;agr\u00e9gats d&rsquo;hydrocarbures aromatiques polycycliques et d&rsquo;eau : croissance et dissociation.  &#8211; (H\u00e9lo\u00efse Leboucher  \/ LCPQ \/ Th\u00e8se). &#8211; 7\/11\/2024, 14H00"},"content":{"rendered":"<p><span style=\"font-size: 20px; background-color: #f18500;\">Soutenance de th\u00e8se<\/span><\/p>\n<p><strong><span style=\"font-size: 20px; color: #191970;\">H\u00e9lo\u00efse Leboucher <\/span> <\/strong> LCPQ, Salle de conf\u00e9rence, 3R4<\/p>\n<p><span style=\"font-size: 20px;\"><strong>Summary:<\/strong><\/span><br \/>\nPolycyclic aromatic hydrocarbons (PAHs) are a family of molecules that present several research interests, especially in astrochemistry. Interdisciplinary studies between experiment, theory and astronomic observations are mandatory to gain insights into the physical and chemical processes in which they are involved. New observations made by the James Webb Space Telescope (JWST) reveal that PAHs and water are present in the same interstellar region. Thus, this thesis focuses on the theoretical study of mixed PAH-water clusters, where the PAH of interest is the pyrene (C16H10). It addresses two main issues: (i) their structural, energetic and spectroscopic properties whether the systems are neutral or charged, and (ii) their growth and dissociation processes in the protonated case. To handle these large and complex systems and be able to run intensive simulations, the chosen method for the electronic structure calculations is the Density Functional based Tight-Binding method (DFTB), as implemented in the deMonNano code. This thesis work provides new and relevant molecular data that should contribute to improving the description of gas-grain interactions and be used to feed astrophysical models.<\/p>\n<p><span style=\"font-size: 20px;\"><strong>Jury composition:<\/strong><\/span><\/p>\n<ul style=\"list-style-type: circle;\">\n<li class=\"v1pre\">C\u00e9line Toubin (Universit\u00e9 de Lille)<\/li>\n<li class=\"v1pre\">Cyril Falvo (Universit\u00e9 Paris Saclay)<\/li>\n<li class=\"v1pre\">Ludovic Biennier (Universit\u00e9 de Rennes)<\/li>\n<li class=\"v1pre\">Sabine Morisset (Universit\u00e9 Paris Saclay)<\/li>\n<li class=\"v1pre\">Christine Joblin (Universit\u00e9 de Toulouse)<\/li>\n<li class=\"v1pre\">Aude Simon (Universit\u00e9 de Toulouse)<\/li>\n<li class=\"v1pre\">Mathias Rapacioli (Universit\u00e9 de Toulouse)<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<hr \/>\n<p class=\"western\"><code class=\"western\"><div class=\"leaflet-map WPLeafletMap\" style=\"height:300px; width:70%;\"><\/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([43.560830727361,1.4672373725804],16);window.WPLeafletMapPlugin.createScale({});});<\/script><\/code><\/p>\n<p class=\"western\"><code class=\"western\"><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('&lt;strong class=&quot;&quot;&gt;Salle de conf\u00e9rence &lt;\/strong&gt;(- B\u00e2timent 3R4)'));window.WPLeafletMapPlugin.markers.push( marker );\n        });<\/script><\/code><\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Lieu : salle de conf\u00e9rence du 3R4<\/p>\n","protected":false},"author":5,"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":"","neve_meta_reading_time":"","_tribe_events_status":"","_tribe_events_status_reason":"","footnotes":""},"tags":[],"tribe_events_cat":[48,308,310],"class_list":["post-11109","tribe_events","type-tribe_events","status-publish","hentry","tribe_events_cat-events","tribe_events_cat-hdr-thesis","tribe_events_cat-lcpq","cat_events","cat_hdr-thesis","cat_lcpq"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.5 - 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