Conference April 3rd-5th 2024

Catalysts for water splitting and energy storage

Cluster of excellence MECS TU Wien Center for Computational Materials Science
COST action 18234 COST COST

Invited Speakers


The conference will span from April 3rd to 5th. The program is subject to change

Time Speaker Title Abstract
Wednesday, April 3rd
10:25-10:30 Florian Libisch Welcome words
10:30-11:15 Maytal Caspary Toroker Charge transport through catalytic materials View
11:15-12:00 Titus van Erp Utilizing path sampling simulations for studying REDOX reactions View
12:00-13:40 Lunch
13:40-14:25 Konstantin Neyman Approaching complexity of nanomaterials for catalysis by DFT modelling (invited lecture) View
14:25-14:50 Assa Aravindh Combined structure prediction and density functional theory investigations on efficient catalytic materials. View
14:50-15:15 Bartek Szyja On the Design of Metal-Support Interface in Methanol Electrocatalytic Oxidation View
15:15-15:45 Coffee
15:45-16:30 Jose Gomes Modelling of materials across multiple scales View
16:30-16:55 Ugur Bozkaya Molecular Fragmentation Approaches for Excited States View
16:55-17:20 Prince Gollapalli Evaluation of Mn doped perovskite-type oxides as electrolyte materials for efficient hydrogen conversion View
17:20-19:00 Postersession (and core-group meeting in Sem BA 10 B)
Thursday April 4th
9:00-9:45 A. Daniel Boese Hydrogen Bonding: From Dimers to Molecular Crystals View
9:45-10:30 Andreas Grüneis Coupled-cluster theory for condensed phase systems
10:30-11:00 Coffee
11:00-11:25 Felix Hummel Temperature and Fractional Electron Numbers in Coupled-Cluster Methods View
11:25-12:10 Gareth Parkinson An atomic-scale view of single-atom catalysis View, PDF
12:10-12:35 Anja Bieberle-Hütter Microkinetic modeling of the oxygen evolution reaction: extended model and sensitivity analysis View
12:35-13:50 Lunch
13:50-14:35 Simone Piccinin On the role of surface hole accumulation in the oxygen evolution reaction View
14:35-15:00 Peter Vancso Higher-order moiré patterns in MoTe2/graphene heterostructure View
15:00-15:25 Luliana Marin Enhanced OpenMM Algorithms for CUDA and OpenCL Incorporating Novel Stochastic Dynamics and the Berendsen Thermostat View
15:25-15:55 Coffee
15:55-16:40 Aleix Comas-Vives Deciphering Heterogeneous Catalysts: Theoretical Insights View
16:40-17:05 Dorota Rutkowska-Zbik Pt Chini clusters for H2 generation View
17:05-17:10 Veera Krasnenko A database for Metal-Organic Frameworks (MOFS)
17:15-18:00 MC meeting
Friday April 5th
9:00-9:45 Ana Munoz Garcia Exploring electrochemistry in energy storage materials and interfaces with ab initio methods View
9:45-10:30 Georg Madsen Machine-learned force fields for metal-liquid interfaces View
10:30-10:50 Coffee
10:50-11:35 Karsten Reuter Exploring catalytic reaction networks with machine learning
11:35-12:20 Leticia Gonzalez Excited state modelling in photosensitizers for photocatalysis View
12:20-13:20 Lunch
13:20-13:30 Group picture at the terrace
13:30-14:15 Georg Kresse Machine learning and beyond DFT methods: quantitative materials modeling at your fingertips View
14:15-15:00 Dominik Eder Metalorganic Frameworks as Next-Generation Photocatalysts


The following posters will be presented at the poster session on the evening of April 3rd.
Presenter Title Abstract
Klemen Bohinc Charge properties of TiO2 nanotubes View
Alejandro Gallo ATRIP: A Massively Parallel CCSD(T) implementation for the Exascale Computing Age on CPUs and GPUs View
Richard Jacobi Structural properties of a DNA-based light-harvesting system View
Nebojsa Potkonjak Synergetic effect of co-deposits in electrocatalytic hydrogen production View
Ivan Radović Stopping force acting on a charged particle moving over a drift-current biased supported graphene View, PDF
Tobias Schäfer Surface Science using highly-accurate quantum chemistry methods View
Radhey Shyam Yadav The origins of Formic acid electrooxidation on selected surfaces of Pt, Pd, and their alloys with Sn. View
Rafał Stottko Can Machine Learning Predict the Reaction Paths in Catalytic CO2 Reduction on Small Cu/Ni Clusters? View
Márton Szendrő Ultra-flat twisted superlattices in 2D heterostructures View


The conference will be held at TU Wien, at TU the Sky, located in the heart of Vienna. The venue offers state-of-the-art facilities to ensure a productive and comfortable experience for all attendees.


We are holding a survey on the theoretical methods used for catalysis. The results will be made available on the action webpage. If you are working on electronic structure theory or modeling of catalysis, please provide the methods you use, including references:


Conference dinner

At Wiener Wirtschaft, on Thursday, April 4th, at 7 pm. Please register on the paper sheet at the conference desk!
Conference attendants are invited to the meal.
If you want vegetarian, vegan or other specialized food, please let us know on the sheet! You will be able to order at the restaurant.

Contact Information

Local organizer: F. Libisch, Institute for Theoretical Physics, TU Wien

For more information, please contact us at: