{"id":73568,"date":"2020-05-05T09:18:51","date_gmt":"2020-05-05T09:18:51","guid":{"rendered":"https:\/\/sossogroup.uk\/?post_type=portfolio&p=73568"},"modified":"2020-05-05T09:24:20","modified_gmt":"2020-05-05T09:24:20","slug":"heterogeneous-seeded-molecular-dynamics-as-a-tool-to-probe-the-ice-nucleating-ability-of-crystalline-surfaces-4-2-2-2-3-3","status":"publish","type":"portfolio","link":"https:\/\/sossogroup.uk\/portfolio\/heterogeneous-seeded-molecular-dynamics-as-a-tool-to-probe-the-ice-nucleating-ability-of-crystalline-surfaces-4-2-2-2-3-3\/","title":{"rendered":"Combining High-resolution Scanning Tunnelling Microscopy and First-principles Simulations to Identify Halogen Bonding"},"content":{"rendered":"

[vc_row][vc_column width=”1\/1″][vc_column_text]<\/p>\r\n

\r\n
\r\n

Nature Communications<\/h3>\r\n<\/div>\r\n<\/div>\r\n

Just accepted
<\/i><\/p>\r\n

DOI: <\/a>10.1038\/s41467-020-15898-2<\/a><\/p>\r\n\r\n

This one took about two years! A collaborative work led by 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’s right, for once we took electrons into account – very refreshing to get back to CP2K<\/a>. Also, obligatory kudos to Ond\u0159ej Krej\u010d\u00ed & Co., who have implemented a very useful code<\/a> for simulating STM images via DFT simulations. Have a look at our paper online<\/a> or grab a .pdf<\/a>. See it highlighted on the Nature website here<\/a>!<\/p>\r\n

\u00a0<\/p>\r\n

[\/vc_column_text][\/vc_column][\/vc_row]<\/p><\/div>","protected":false},"excerpt":{"rendered":"

\n
\n

Nature Communications<\/h3>\n<\/div>\n<\/div>\n

Just accepted
<\/i><\/p>\n

DOI: <\/a>10.1038\/s41467-020-15898-2<\/a><\/p>\n

<\/p>\n

This one took about two years! A collaborative work led by 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’s right, for once we took electrons into account – very refreshing to get back to CP2K<\/a>. Also, obligatory kudos to Ond\u0159ej Krej\u010d\u00ed & Co., who have implemented a very useful code<\/a> for simulating STM images via DFT simulations. Have a look at our paper online<\/a> or grab a .pdf<\/a>. See it highlighted on the Nature website here<\/a>!<\/p>\n

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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'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 & 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. 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