{"id":1606,"global_id":"www.msca-dn-ecomates.eu?id=1606","global_id_lineage":["www.msca-dn-ecomates.eu?id=1606"],"author":"1","status":"publish","date":"2025-01-06 19:53:12","date_utc":"2025-01-06 19:53:12","modified":"2025-01-09 17:01:21","modified_utc":"2025-01-09 17:01:21","url":"https:\/\/www.msca-dn-ecomates.eu\/?tribe_events=ecomates-school-in-silico-methods-for-catalysts-design-dublin","rest_url":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=\/tribe\/events\/v1\/events\/1606","title":"ECOMATES School on In Silico methods for catalysts design – Dublin","description":"\n\n\n\n<\/colgroup>\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n
\n

ECOMATES SCHOOL ON IN SILICO METHODS FOR CATALYST DESIGN<\/span><\/h3>\n

School Programme<\/span><\/h4>\n<\/td>\n<\/tr>\n

\n

10 MARCH 2025<\/span><\/h4>\n<\/td>\n<\/tr>\n

TIME SLOT<\/span><\/td>\nSPEAKER<\/span><\/td>\nTALK TITLE<\/span><\/strong><\/td>\n<\/tr>\n
INTRODUCTION TO DENSITY FUNCTIONAL THEORY<\/span><\/strong><\/td>\n<\/tr>\n
09:00-9:30<\/span><\/td>\nM. Garcia & G. Cicero<\/span><\/td>\nWelcome & introduction<\/span><\/strong><\/td>\n<\/tr>\n
09:30-10:30<\/span><\/td>\nM. Re Fiorentin<\/span><\/td>\nThe Hohemberg-Kohn theorems. The Kohn-Sham approach to DFT<\/span><\/strong><\/td>\n<\/tr>\n
10:30-11:00<\/span><\/td>\nCOFFEE BREAK<\/span><\/td>\n<\/td>\n<\/tr>\n
11:00-12:00<\/span><\/td>\nH. Jonsson<\/span><\/td>\nExchange and corrrelation functionals<\/span><\/strong><\/td>\n<\/tr>\n
12:00-13:00<\/span><\/td>\nG. Cicero<\/span><\/td>\nPractical implementation of DFT (PWs, cutoff, k-points, \u2026)<\/span><\/strong><\/td>\n<\/tr>\n
13:00-14:30<\/span><\/td>\nLUNCH BREAK<\/span><\/td>\n<\/td>\n<\/tr>\n
COMPUTER LAB<\/span><\/strong><\/td>\n<\/tr>\n
14:30-18:00<\/span><\/td>\nAll<\/span><\/td>\nTest calculations with Quantum Espresso (optimization of cutoff, k-points)<\/span><\/strong><\/td>\n<\/tr>\n
\n

11 MARCH 2025<\/span><\/h4>\n<\/td>\n<\/tr>\n

TIME SLOT<\/span><\/td>\nSPEAKER<\/span><\/td>\nTALK TITLE<\/span><\/strong><\/td>\n<\/tr>\n
COMPUTATIONAL ELECTROCATALYSIS<\/span><\/strong><\/td>\n<\/tr>\n
09:00-10:30<\/span><\/td>\nM. Garcia<\/span><\/td>\nCalculation of relative energies (CHE approach, surface coverages, …)<\/span><\/strong><\/td>\n<\/tr>\n
10:30-11:00<\/span><\/td>\nCOFFEE BREAK<\/span><\/td>\n<\/td>\n<\/tr>\n
11:00-12:00<\/span><\/td>\nH. Jonsson<\/span><\/td>\nReaction kinetics (NEB and DIMER methods)<\/span><\/strong><\/td>\n<\/tr>\n
12:00-13:00<\/span><\/td>\nM. Garcia<\/span><\/td>\nReaction descriptors and scaling relations<\/span><\/strong><\/td>\n<\/tr>\n
13:00-14:30<\/span><\/td>\nLUNCH BREAK<\/span><\/td>\n<\/td>\n<\/tr>\n
COMPUTER LAB<\/span><\/strong><\/td>\n<\/tr>\n
14:30-17:30<\/span><\/td>\nAll<\/span><\/td>\nCalculating CO2RR reaction energy pathways<\/span><\/strong><\/td>\n<\/tr>\n
17:30-18:30<\/span><\/td>\nH. Jonsson<\/span><\/td>\nApplications of computational electrocatalysis to CO2RR<\/span><\/strong><\/td>\n<\/tr>\n
\n

12 MARCH 2025<\/span><\/h4>\n<\/td>\n<\/tr>\n

TIME SLOT<\/span><\/td>\nSPEAKER<\/span><\/td>\nTALK TITLE<\/span><\/strong><\/td>\n<\/tr>\n
COMPUTER LAB<\/span><\/strong><\/td>\n<\/tr>\n
09:00-12:00<\/span><\/td>\nAll<\/span><\/td>\nCalculating CO2RR Gibbs free energy pathways<\/span><\/strong><\/td>\n<\/tr>\n
12:00-13:00<\/span><\/td>\nTCD tour<\/span><\/td>\n<\/tr>\n
13:00-14:30<\/span><\/td>\nLUNCH BREAK<\/span><\/td>\n<\/td>\n<\/tr>\n
ADVENCED COMPUTATIONAL APPROACHES<\/span><\/strong><\/td>\n<\/tr>\n
14:30-15:30<\/span><\/td>\nZachary Ulissi<\/span><\/td>\nIntroduction to ML for electrocatalysis<\/span><\/strong><\/td>\n<\/tr>\n
15:30-16:30<\/span><\/td>\nYosuke Kanai<\/span><\/td>\nAdvanced electronic structure calculations<\/span><\/strong><\/td>\n<\/tr>\n
16:30-17:00<\/span><\/td>\nCOFFEE BREAK<\/span><\/td>\n<\/td>\n<\/tr>\n
17:00-18:00<\/span><\/td>\nYosuke Kanai<\/span><\/td>\nAdvanced electronic structure calculations<\/span><\/strong><\/td>\n<\/tr>\n<\/tbody>\n<\/table>","excerpt":"","slug":"ecomates-school-in-silico-methods-for-catalysts-design-dublin","image":{"url":"https:\/\/www.msca-dn-ecomates.eu\/wp-content\/uploads\/2025\/01\/1-e1736440655616.png","id":1671,"extension":"png","width":557,"height":633,"filesize":220305,"sizes":{"medium":{"width":264,"height":300,"mime-type":"image\/png","filesize":89223,"url":"https:\/\/www.msca-dn-ecomates.eu\/wp-content\/uploads\/2025\/01\/1-e1736440655616-264x300.png"},"large":{"width":724,"height":1024,"mime-type":"image\/png","filesize":654588,"url":"https:\/\/www.msca-dn-ecomates.eu\/wp-content\/uploads\/2025\/01\/1-724x1024.png"},"thumbnail":{"width":150,"height":150,"mime-type":"image\/png","filesize":30153,"url":"https:\/\/www.msca-dn-ecomates.eu\/wp-content\/uploads\/2025\/01\/1-e1736440655616-150x150.png"},"medium_large":{"width":768,"height":1086,"mime-type":"image\/png","filesize":780843,"url":"https:\/\/www.msca-dn-ecomates.eu\/wp-content\/uploads\/2025\/01\/1-768x1086.png"},"rpg_gallery_admin_thumb":{"width":150,"height":150,"mime-type":"image\/png","filesize":30153,"url":"https:\/\/www.msca-dn-ecomates.eu\/wp-content\/uploads\/2025\/01\/1-e1736440655616-150x150.png"},"rpg_gallery_thumb":{"width":150,"height":150,"mime-type":"image\/png","filesize":30153,"url":"https:\/\/www.msca-dn-ecomates.eu\/wp-content\/uploads\/2025\/01\/1-e1736440655616-150x150.png"},"1536x1536":{"width":1086,"height":1536,"mime-type":"image\/png","filesize":1469563,"url":"https:\/\/www.msca-dn-ecomates.eu\/wp-content\/uploads\/2025\/01\/1-1086x1536.png"},"post-thumbnail":{"width":88,"height":88,"mime-type":"image\/png","filesize":12182,"url":"https:\/\/www.msca-dn-ecomates.eu\/wp-content\/uploads\/2025\/01\/1-e1736440655616-88x88.png"},"post-image":{"width":816,"height":1154,"mime-type":"image\/png","filesize":889160,"url":"https:\/\/www.msca-dn-ecomates.eu\/wp-content\/uploads\/2025\/01\/1-816x1154.png"},"post-image-thumb":{"width":400,"height":200,"mime-type":"image\/png","filesize":67563,"url":"https:\/\/www.msca-dn-ecomates.eu\/wp-content\/uploads\/2025\/01\/1-e1736440655616-400x200.png"}}},"all_day":false,"start_date":"2025-03-10 08:00:00","start_date_details":{"year":"2025","month":"03","day":"10","hour":"08","minutes":"00","seconds":"00"},"end_date":"2025-03-12 17:00:00","end_date_details":{"year":"2025","month":"03","day":"12","hour":"17","minutes":"00","seconds":"00"},"utc_start_date":"2025-03-10 08:00:00","utc_start_date_details":{"year":"2025","month":"03","day":"10","hour":"08","minutes":"00","seconds":"00"},"utc_end_date":"2025-03-12 17:00:00","utc_end_date_details":{"year":"2025","month":"03","day":"12","hour":"17","minutes":"00","seconds":"00"},"timezone":"UTC+0","timezone_abbr":"UTC+0","cost":"","cost_details":{"currency_symbol":"","currency_code":"","currency_position":"prefix","values":[]},"website":"","show_map":true,"show_map_link":true,"hide_from_listings":false,"sticky":true,"featured":true,"categories":[{"name":"Ecomates events","slug":"event-conference-school","term_group":0,"term_taxonomy_id":19,"taxonomy":"tribe_events_cat","description":"","parent":0,"count":16,"filter":"raw","id":19,"urls":{"self":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=\/tribe\/events\/v1\/categories\/19","collection":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=\/tribe\/events\/v1\/categories"}}],"tags":[{"name":"training","slug":"training","term_group":0,"term_taxonomy_id":16,"taxonomy":"post_tag","description":"","parent":0,"count":3,"filter":"raw","id":16,"urls":{"self":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=\/tribe\/events\/v1\/tags\/16","collection":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=\/tribe\/events\/v1\/tags"}}],"venue":{"id":1618,"author":"1","status":"publish","date":"2025-01-06 20:02:53","date_utc":"2025-01-06 20:02:53","modified":"2025-01-06 20:02:53","modified_utc":"2025-01-06 20:02:53","url":"https:\/\/www.msca-dn-ecomates.eu\/?tribe_venue=dublin","venue":"DUBLIN","slug":"dublin","show_map":true,"show_map_link":true,"global_id":"www.msca-dn-ecomates.eu?id=1618","global_id_lineage":["www.msca-dn-ecomates.eu?id=1618"]},"organizer":[]}