{"id":1606,"date":"2025-01-06T19:53:12","date_gmt":"2025-01-06T19:53:12","guid":{"rendered":"https:\/\/www.msca-dn-ecomates.eu\/?post_type=tribe_events&p=1606"},"modified":"2025-01-09T17:01:21","modified_gmt":"2025-01-09T17:01:21","slug":"ecomates-school-in-silico-methods-for-catalysts-design-dublin","status":"publish","type":"tribe_events","link":"https:\/\/www.msca-dn-ecomates.eu\/?tribe_events=ecomates-school-in-silico-methods-for-catalysts-design-dublin","title":{"rendered":"ECOMATES School on In Silico methods for catalysts design – Dublin"},"content":{"rendered":"\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>\n","protected":false},"excerpt":{"rendered":"

ECOMATES SCHOOL ON IN SILICO METHODS FOR CATALYST DESIGN School Programme 10 MARCH 2025 TIME SLOT SPEAKER TALK TITLE INTRODUCTION TO DENSITY FUNCTIONAL THEORY 09:00-9:30 M. Garcia & G. Cicero […]<\/p>\n","protected":false},"author":1,"featured_media":1671,"comment_status":"open","ping_status":"closed","template":"","meta":{"_tribe_events_status":"","_tribe_events_status_reason":"","footnotes":""},"tags":[16],"tribe_events_cat":[19],"class_list":["post-1606","tribe_events","type-tribe_events","status-publish","has-post-thumbnail","hentry","tag-training","tribe_events_cat-event-conference-school","cat_event-conference-school"],"_links":{"self":[{"href":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=\/wp\/v2\/tribe_events\/1606","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=\/wp\/v2\/tribe_events"}],"about":[{"href":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=\/wp\/v2\/types\/tribe_events"}],"author":[{"embeddable":true,"href":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=1606"}],"version-history":[{"count":8,"href":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=\/wp\/v2\/tribe_events\/1606\/revisions"}],"predecessor-version":[{"id":1694,"href":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=\/wp\/v2\/tribe_events\/1606\/revisions\/1694"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=\/wp\/v2\/media\/1671"}],"wp:attachment":[{"href":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1606"}],"wp:term":[{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1606"},{"taxonomy":"tribe_events_cat","embeddable":true,"href":"https:\/\/www.msca-dn-ecomates.eu\/index.php?rest_route=%2Fwp%2Fv2%2Ftribe_events_cat&post=1606"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}