{"id":73563,"date":"2020-05-05T09:07:51","date_gmt":"2020-05-05T09:07:51","guid":{"rendered":"https:\/\/sossogroup.uk\/?p=73563"},"modified":"2020-05-05T09:23:57","modified_gmt":"2020-05-05T09:23:57","slug":"paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2","status":"publish","type":"post","link":"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/","title":{"rendered":"Paper accepted | Nature Communications"},"content":{"rendered":"<div class=\"wpb-content-wrapper\"><p>[vc_row][vc_column column_width_percent=&#8221;100&#8243; gutter_size=&#8221;3&#8243; overlay_alpha=&#8221;50&#8243; shift_x=&#8221;0&#8243; shift_y=&#8221;0&#8243; shift_y_down=&#8221;0&#8243; z_index=&#8221;0&#8243; medium_width=&#8221;0&#8243; mobile_width=&#8221;0&#8243;][vc_column_text]<\/p>\r\n<h3>Combining High-resolution Scanning Tunnelling Microscopy and First-principles Simulations to Identify Halogen Bonding<\/h3>\r\n<p><!-- \/wp:paragraph -->\u00a0<\/p>\r\n<!-- wp:paragraph -->\r\n<p class=\"c-mrkdwn__pre\" data-stringify-type=\"pre\">This one took about two years! A collaborative work led by <a href=\"https:\/\/warwick.ac.uk\/fac\/sci\/chemistry\/research\/costantini\/costantinigroup\/\">the Costantini Group<\/a>, where we used a combination of (very) fancy STM techniques and some density functional theory calculations to elucidate the emergence of halogen bonding in self-assembled monolayers. That&#8217;s right, for once we took electrons into account &#8211; very refreshing to get back to <a href=\"https:\/\/www.cp2k.org\">CP2K<\/a>. Also, obligatory kudos to Ond\u0159ej Krej\u010d\u00ed &amp; Co., who have implemented <a href=\"https:\/\/github.com\/ondrejkrejci\/PPSTM\">a very useful code<\/a> for simulating STM images via DFT simulations. Have a look at our paper <a href=\"https:\/\/www.nature.com\/articles\/s41467-020-15898-2\">online<\/a> or grab <a href=\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2020\/05\/STM_Halogen.pdf\">a .pdf<\/a>. See it highlighted on the Nature website <a href=\"https:\/\/www.nature.com\/collections\/wtpqpqpgwd\/content\/ariane-vartanian\">here<\/a>!<\/p>\r\n<p>[\/vc_column_text][\/vc_column][\/vc_row]<\/p><\/div>","protected":false},"excerpt":{"rendered":"<h3>Combining High-resolution Scanning Tunnelling Microscopy and First-principles Simulations to Identify Halogen Bonding<!-- wp:paragraph --><\/h3>\n<p><!-- \/wp:heading --><!-- \/wp:paragraph --> <\/p>\n<p><!-- wp:paragraph --><\/p>\n<p class=\"c-mrkdwn__pre\" data-stringify-type=\"pre\">This one took about two years! A collaborative work led by <a href=\"https:\/\/warwick.ac.uk\/fac\/sci\/chemistry\/research\/costantini\/costantinigroup\/\">the Costantini Group<\/a>, where we used a combination of (very) fancy STM techniques and some density functional theory calculations to elucidate the emergence of halogen bonding in self-assembled monolayers. That&#8217;s right, for once we took electrons into account &#8211; very refreshing to get back to <a href=\"https:\/\/www.cp2k.org\">CP2K<\/a>. Also, obligatory kudos to Ond\u0159ej Krej\u010d\u00ed &amp; Co., who have implemented <a href=\"https:\/\/github.com\/ondrejkrejci\/PPSTM\">a very useful code<\/a> for simulating STM images via DFT simulations. Have a look at our paper <a href=\"https:\/\/www.nature.com\/articles\/s41467-020-15898-2\">online<\/a> or grab <a href=\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2020\/05\/STM_Halogen.pdf\">a .pdf<\/a>. See it highlighted on the Nature website <a href=\"https:\/\/www.nature.com\/collections\/wtpqpqpgwd\/content\/ariane-vartanian\">here<\/a>!<\/p>\n","protected":false},"author":13,"featured_media":73572,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[136],"tags":[],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v22.6 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Paper accepted | Nature Communications - Sosso Group<\/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:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Paper accepted | Nature Communications - Sosso Group\" \/>\n<meta property=\"og:description\" content=\"Combining High-resolution Scanning Tunnelling Microscopy and First-principles Simulations to Identify Halogen Bonding    This one took about two years! A collaborative work led by the Costantini Group, where we used a combination of (very) fancy STM techniques and some density functional theory calculations to elucidate the emergence of halogen bonding in self-assembled monolayers. That&#039;s right, for once we took electrons into account - very refreshing to get back to CP2K. Also, obligatory kudos to Ond\u0159ej Krej\u010d\u00ed &amp; Co., who have implemented a very useful code for simulating STM images via DFT simulations. Have a look at our paper online or grab a .pdf. See it highlighted on the Nature website here!\" \/>\n<meta property=\"og:url\" content=\"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/\" \/>\n<meta property=\"og:site_name\" content=\"Sosso Group\" \/>\n<meta property=\"article:published_time\" content=\"2020-05-05T09:07:51+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2020-05-05T09:23:57+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2020\/05\/Iamge_PPSTM.png\" \/>\n\t<meta property=\"og:image:width\" content=\"1346\" \/>\n\t<meta property=\"og:image:height\" content=\"667\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/png\" \/>\n<meta name=\"author\" content=\"Katarina Blow\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:creator\" content=\"@sossogroup\" \/>\n<meta name=\"twitter:site\" content=\"@sossogroup\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"Katarina Blow\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/#article\",\"isPartOf\":{\"@id\":\"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/\"},\"author\":{\"name\":\"Katarina Blow\",\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/679d53be98760511eedab956b88fb9f6\"},\"headline\":\"Paper accepted | Nature Communications\",\"datePublished\":\"2020-05-05T09:07:51+00:00\",\"dateModified\":\"2020-05-05T09:23:57+00:00\",\"mainEntityOfPage\":{\"@id\":\"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/\"},\"wordCount\":150,\"publisher\":{\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/e586dca382ee4c8f83d900f37413cfff\"},\"image\":{\"@id\":\"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/#primaryimage\"},\"thumbnailUrl\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2020\/05\/Iamge_PPSTM.png\",\"articleSection\":[\"News\"],\"inLanguage\":\"en-US\"},{\"@type\":\"WebPage\",\"@id\":\"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/\",\"url\":\"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/\",\"name\":\"Paper accepted | Nature Communications - Sosso Group\",\"isPartOf\":{\"@id\":\"https:\/\/sossogroup.uk\/#website\"},\"primaryImageOfPage\":{\"@id\":\"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/#primaryimage\"},\"image\":{\"@id\":\"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/#primaryimage\"},\"thumbnailUrl\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2020\/05\/Iamge_PPSTM.png\",\"datePublished\":\"2020-05-05T09:07:51+00:00\",\"dateModified\":\"2020-05-05T09:23:57+00:00\",\"breadcrumb\":{\"@id\":\"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/#breadcrumb\"},\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/\"]}]},{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/#primaryimage\",\"url\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2020\/05\/Iamge_PPSTM.png\",\"contentUrl\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2020\/05\/Iamge_PPSTM.png\",\"width\":1346,\"height\":667},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"Home\",\"item\":\"https:\/\/sossogroup.uk\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Paper accepted | Nature Communications\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/sossogroup.uk\/#website\",\"url\":\"https:\/\/sossogroup.uk\/\",\"name\":\"Sosso Group\",\"description\":\"Molecular Simulations of Disordered Systems and Phase Transitions\",\"publisher\":{\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/e586dca382ee4c8f83d900f37413cfff\"},\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\/\/sossogroup.uk\/?s={search_term_string}\"},\"query-input\":\"required name=search_term_string\"}],\"inLanguage\":\"en-US\"},{\"@type\":[\"Person\",\"Organization\"],\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/e586dca382ee4c8f83d900f37413cfff\",\"name\":\"Dr Gabriele C. Sosso\",\"image\":{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/\",\"url\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2018\/01\/prof_1.jpeg\",\"contentUrl\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2018\/01\/prof_1.jpeg\",\"width\":2048,\"height\":1367,\"caption\":\"Dr Gabriele C. Sosso\"},\"logo\":{\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/\"},\"description\":\"Assistant Professor in Computational Chemistry I am a computational scientist, chiefly interested in the physical chemistry of condensed matter, from supercooled liquids to biological interfaces. My vision is to understand the chemistry, the functional properties and the phase transitions of different classes of systems, from metallic glasses to cellular membranes. My approach consists in performing fundamental research using computer simulations, aimed at rationalise, complement and guide experiments and applications. And, in reverse order of importance: Avid Cyclist Massive Tolkien fan Husband &amp; Father of Two\",\"sameAs\":[\"https:\/\/sossogroup.uk\",\"https:\/\/x.com\/https:\/\/twitter.com\/sossogroup\"]},{\"@type\":\"Person\",\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/679d53be98760511eedab956b88fb9f6\",\"name\":\"Katarina Blow\",\"image\":{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/\",\"url\":\"https:\/\/secure.gravatar.com\/avatar\/a5223fce3a34d3487028e50877de308f?s=96&d=mm&r=g\",\"contentUrl\":\"https:\/\/secure.gravatar.com\/avatar\/a5223fce3a34d3487028e50877de308f?s=96&d=mm&r=g\",\"caption\":\"Katarina Blow\"},\"url\":\"https:\/\/sossogroup.uk\/author\/k_blow\/\"}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"Paper accepted | Nature Communications - Sosso Group","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2-2-2-2-3-2\/","og_locale":"en_US","og_type":"article","og_title":"Paper accepted | Nature Communications - Sosso Group","og_description":"Combining High-resolution Scanning Tunnelling Microscopy and First-principles Simulations to Identify Halogen Bonding    This one took about two years! 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Sosso","image":{"@type":"ImageObject","inLanguage":"en-US","@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/","url":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2018\/01\/prof_1.jpeg","contentUrl":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2018\/01\/prof_1.jpeg","width":2048,"height":1367,"caption":"Dr Gabriele C. Sosso"},"logo":{"@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/"},"description":"Assistant Professor in Computational Chemistry I am a computational scientist, chiefly interested in the physical chemistry of condensed matter, from supercooled liquids to biological interfaces. My vision is to understand the chemistry, the functional properties and the phase transitions of different classes of systems, from metallic glasses to cellular membranes. My approach consists in performing fundamental research using computer simulations, aimed at rationalise, complement and guide experiments and applications. 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