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ECOMATES School on In Silico methods for catalysts design – Dublin

March 10 @ 8:00 am - March 12 @ 5:00 pm

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 Welcome & introduction
09:30-10:30 M. Re Fiorentin The Hohemberg-Kohn theorems. The Kohn-Sham approach to DFT
10:30-11:00 COFFEE BREAK
11:00-12:00 H. Jonsson Exchange and corrrelation functionals
12:00-13:00 G. Cicero Practical implementation of DFT (PWs, cutoff, k-points, …)
13:00-14:30 LUNCH BREAK
COMPUTER LAB
14:30-18:00 All Test calculations with Quantum Espresso (optimization of cutoff, k-points)

11 MARCH 2025
TIME SLOT SPEAKER TALK TITLE
COMPUTATIONAL ELECTROCATALYSIS
09:00-10:30 M. Garcia Calculation of relative energies (CHE approach, surface coverages, …)
10:30-11:00 COFFEE BREAK
11:00-12:00 H. Jonsson Reaction kinetics (NEB and DIMER methods)
12:00-13:00 M. Garcia Reaction descriptors and scaling relations
13:00-14:30 LUNCH BREAK
COMPUTER LAB
14:30-17:30 All Calculating CO2RR reaction energy pathways
17:30-18:30 H. Jonsson Applications of computational electrocatalysis to CO2RR

12 MARCH 2025
TIME SLOT SPEAKER TALK TITLE
COMPUTER LAB
09:00-12:00 All Calculating CO2RR Gibbs free energy pathways
12:00-13:00 TCD tour
13:00-14:30 LUNCH BREAK
ADVENCED COMPUTATIONAL APPROACHES
14:30-15:30 Zachary Ulissi Introduction to ML for electrocatalysis
15:30-16:30 Yosuke Kanai Advanced electronic structure calculations
16:30-17:00 COFFEE BREAK
17:00-18:00 Yosuke Kanai Advanced electronic structure calculations

Details

Start:
March 10 @ 8:00 am
End:
March 12 @ 5:00 pm
Event Category:
Event Tags:

Venue

DUBLIN