Timezone: WET - Western European Time = GMT
Day 1 (November 27)
14:00-14:10: Meeting start & welcome
14:10-14:40: (Opening talk) Geert-Jan Kroes, Universiteit Leiden, Netherlands. "Best-of-both-worlds predictive approach to dissociative chemisorption on metal surfaces"
14:50-15:15: (Invited talk) Katrine Svane, University of Copenhagen, Denmark. "High Entropy Oxides as Electrocatalysts for the Oxygen Evolution Reaction"
15:20-15:35: (CT) Vikram Mahamiya, ICTP, Italy. "Ambient Condition Hydrogen Release in Layered Nanomaterials Through External Pressure Regulation"
15:40-15:55: (CT) Bikram Kumar Das, BCAM, Spain. "Decomposition mechanisms of di-methyl carbonate on oxygen functionalized graphite anodes: a combined first-Principles and classical reactive simulation approach"
16:00-16:20 Coffee Break
16:20-16:45: (Invited talk) Francesc Viñes Solana, Universitat de Barcelona, Spain. "MXenes for CO2 Capture, Storage, and Conversion Technologies"
16:50-17:05: (CT) Natália Martsinovich, University of Sheffield, UK. "Mechanism of photocatalytic conversion of methane to ethane on PdCu/TiO2 photocatalyst"
17:10-17:35 (Invited talk) Lars Grabow, University of Houston, USA. "Opportunities for improving the accuracy of computational models in heterogeneous catalysis"
17:45 End of day one
Day 2 (November 28)
14:00-14:10: Welcome
14:10-14:35: (Invited talk) Mie Andersen, Aarhus University, Denmark. "Machine learning of binding energies"
14:40-14:55: (CT) Kossi Kety, ICTP-EAIFR and Université Gustave Eiffela, France. "Amorphous MoS2 from a Machine Learning Inter-atomic potential"
15:00-15:15: (CT) Nestor Aguirre, Software for Chemistry & Materials B.V., The Netherlands. "Bridging Scales: Atomistic Simulations to Reactor Design in Catalysis"
15:20-15:45: (Invited talk) Albert Rimola Gibert, Universitat Autònoma de Barcelona, Spain. "Quantum Chemical Insights into the Surface Properties of Interstellar Grains"
15:50-16:10 Coffee Break
16:10-16:25: (CT) Mukesh Singh, Indian Institute of Technology Bombay, India. "Improving Hydrogen evolution catalytic activity of 2D carbon allotrope Biphenylene with B, N, P doping: Density Functional Theory Investigations"
16:30-16:45: (CT) Valentin Diez Cabanes, ICGM-CNRS, France. "Engineering MOF/Carbon Nitride Heterojunctions for Effective Dual Photocatalytic CO2 Conversion and Oxygen Evolution Reactions"
16:50-17:15: (Invited talk) Paul Dauenhauer, University of Minnesota, USA. "An Introduction to Programmable Catalysis for Chemical Energy Technology"
17:30 Farewell and end of the meeting
