Program
Info
The programme is based on the current conference schedule and may be subject to minor changes.
Monday13:00-17:20 scientificRegistration/Lunch: 11:00-13:00
Tuesday9:00-17:30 scientificLunch/posters: 12:30–14:00 (90 min); 17:30–19:00 (90 min)
Wednesday9:00-14:20 scientificLunch/posters: 11:50–13:00 (70 min)
Thursday9:00-17:00 scientificLunch/posters: 12:30–13:30 (60 min)
Friday9:00-12:00 scientificLunch: 12:00-13:00
Monday • 6-Jul-2026
13:00–13:30
Main
Opening Ceremony
CHAIR
Ivo Filot (TU/e)
13:30–14:10
Keynote
Liquid metal catalysts: why the dynamics matter
14:10–14:30
Main
Dynamic Polaronic Control of Metal Cluster Adaptability on Reducible Oxides
14:30–14:50
Main
Dynamic Transformations of Heterogeneous Catalysts in Operando Conditions
14:50–15:10
Main
Impact of Alloying Dynamics on Structure and Reactivity of Supported Nanoparticles
15:10–15:30
Main
Active Sites Evolution in Cu Catalysts: Insights from Machine Learning Molecular Dynamics
15:30–16:00
—
Coffee Break
CHAIR
Guanna Li (WUR)
16:00–16:40
Keynote
Fundamentals and Applications of Catalytic Resonance Theory
16:40–17:00
Main
Topological catalysis: the myths, the realities, and the impact of reaction conditions
17:00–17:20
Main
When Magnetism Catalyses: Spin Control of CO₂ Conversion
18:00–20:00
—
Welcome Reception & Dinner
Tuesday • 7-Jul-2026
CHAIR
Kevin Rossi (TU Delft)
9:00–9:40
Keynote
Exploring reactive intermediates and reaction pathways through adaptive AI methods
9:40–10:00
Main
Fast Electronic-Structure Methods for Catalytic Studies
10:00–10:20
Main
Data-efficient machine learning potentials for dynamical simulations in catalysis
10:20–10:50
—
Coffee Break
CHAIR
Evgeny Pidko (TU Delft)
10:50–11:30
Keynote
Multiscale simulations for biocatalyst design and engineering
11:30–12:30
PARALLEL SESSION (Tue morning)
Auditorium
Chair: Pierre-Adrien Payard (Dunia Innovations, Germany)
11:30–11:50
Machine-Learning Interatomic Potentials as a Computational Operando Method for Discovering Catalytic Active Sites
11:50–12:10
Assisting Grand Canonical Global Optimization Algorithms and Catalyst Characterization with Machine Learning Interatomic Potentials
12:10–12:30
Interfacial reactivity in CO methanation of oxide-supported Co nanoparticles
Commissiekamer 3
Chair: Alberto Roldan Martinez (Cardiff University)
11:30–11:50
New Pathways for Oxidative Addition: the Role of Halogen Bonding
11:50–12:10
Dissociative chemisorption in heterogeneous catalysis: A new paradigm for density functional theory
12:10–12:30
Diffusion induced entropy accelerates the hydrogen desorption on metal surfaces
12:30–14:00
—
Lunch + Posters
CHAIR
Nong Artrith (UU)
14:00–14:40
Keynote
Overcoming tradeoffs in catalyst activity and stability with machine learning
14:40–15:00
Main
Overcoming activity/stability tradeoffs in CO Oxidation Catalysis using Pt/CeO2
15:00–15:20
Main
Novel Mechanisms for Hydrogen Transfer Reactions Catalyzed by Earth-Abundant Complexes
15:20–16:00
—
Coffee Break
16:00–17:30
Main
Computational Chemistry in Industry
16:00–16:30
Main
Tuning Machine-Learned Potentials for Catalysis: Toward Accurate and Fast Reactive Molecular Simulations
16:30–17:00
Main
From First-Principles to ML-Accelerated Catalyst Modeling in Industry
17:00–17:30
Main
Impact of Fast Mechanistic Studies in Industrial Setting
17:30–19:00
—
Posters + Drinks
Wednesday • 8-Jul-2026
9:00–10:00
PARALLEL SESSION (Wed morning)
Auditorium
Chair: Shunsaku Yasumura (University of Tokyo, Japan)
9:00–9:20
Reaction–Diffusion Entanglement of Oxygenates in Zeolite-Catalyzed COx Conversion
9:20–9:40
When Static Approach Fails: One Transition State, Multiple Fates in Zeolite Catalyzed Isobutanol Conversion
9:40–10:00
Simulating Olefin Diffusion in Zeolites in the Age of Machine Learning
Commissiekamer 3
Chair: Luigi Bonati (Italian Inst. of Technology, Italy)
9:00–9:20
Dynamically correct reaction rates in heterogeneous catalysis
9:20–9:40
Accelerating Kinetic Monte Carlo simulations of surface processes in catalysis
9:40–10:00
Fermi-assisted kinetic model of ammonia decomposition illustrated by transient kinetic experiments
10:00–10:30
—
Coffee Break
CHAIR
Mercedes Boronat (ITQ, Spain)
10:30–11:10
Keynote
Following molecules in time when traveling through nanoporous catalysts
11:10–11:30
Main
Investigation of CH4 oxidation reaction over Pd-MOR zeolite using automated reaction route mapping
11:30–11:50
Main
Zeolite-Confined Single-Atom Catalysts for Enhanced Performance in Biomass Hydrogenation
11:50–13:00
—
Poster Session + Lunch
CHAIR
Guanna Li (WUR)
13:00–13:40
Keynote
Reactions mechanisms in industrial Brønsted acidic zeolite catalysts: balancing accuracy with real-world representativity
13:40–14:00
Main
Spatiotemporal Kinetic Modeling of Zeolite Catalysis Processes
14:00–14:20
Main
BRIDGING DFT AND CFD: CATALYTIC PERFORMANCE OF ZEOLITE-ENCAPSULATED FEW-ATOM CLUSTERS IN CO₂ AND CH₄ CONVERSION
14:30–17:30
—
Social program -- excursions
Thursday • 9-Jul-2026
CHAIR
Felix Studt (KIT, Germany)
9:00–9:40
Keynote
AI acceleration of AIMD simulation of dynamic catalysis
9:40–10:00
Main
Machine-learning enhanced atomistic insight into LiH mobility and N₂ activation at Fe-LiH interfaces
10:00–10:20
Main
DFT Studies of Remarkably Selective Single-Atom Alloy Catalyst Nanoparticles
10:20–10:50
—
Coffee Break
CHAIR
Ivo Filot (TU/e)
10:50–11:30
Keynote
Studying electrocatalytic interfaces by combining theoretical electrochemistry with electrochemical surface science
11:30–12:30
PARALLEL SESSION (Thu morning)
Auditorium
Chair: Aleix Comas-Vives (TU Wien, Austria)
11:30–11:50
Tuning Hydroxyl Defects to Control Sintering Resistance of Silica-Supported Platinum Clusters
11:50–12:10
Same Same, but Different: Disentangling Dopant And Structural Effects in Doped In2O3
12:10–12:30
Theoretical Investigation of Co Nanoparticles Structures and Mn Promotion for the Fischer-Tropsch Synthesis
Commissiekamer 3
Chair: Bartłomiej Szyja (Wrocław Univ. of Sci. & Tech., Poland)
11:30–11:50
Potential-Dependent Energetics of LSCF Cathodes via Grand-Canonical DFT
11:50–12:10
TEMPO-Mediated Electrooxidation of Alcohols: Mechanism and the Origin of pH Dependence
12:10–12:30
Hot electron-driven nitrate-to-ammonia conversion on nanocatalysts: insights from quantum dynamics simulations
12:30–13:30
—
Lunch + Posters
CHAIR
Jun Cheng (Xiamen University)
13:30–14:10
Keynote
Accuracy and Complexity in Modeling Heterogeneous Catalysis
14:10–14:30
Main
The Nature and Stability of Single–Atom Catalysts
14:30–14:50
Main
Role of N-Doping on Hydrogen Dissociation at Graphene-Based Single-Atom Catalysts
14:50–15:10
Main
Potential-driven Free Energy Changes on Single-Atom Alloys Depend on d-electrons
15:10–15:30
Main
Predictive Modeling of Photoinduced Charge Transfer in CO2 Reduction Catalysts
15:30–16:00
—
Coffee Break
CHAIR
Anastassia Alexandrova (UCLA)
16:00–16:20
Main
Doping Ni-OOH to boost the electrooxidation of hydroxymethylfurfural
16:20–16:40
Main
Atom efficiency at its core: application of Pt-based systems for photocatalytic hydrogen generation
16:40–17:00
Main
Modelling Photocatalytic Water Oxidation in Nanoporous Covalent Organic Frameworks
19:00–22:00
—
Conference Dinner
Friday • 10-Jul-2026
CHAIR
Carine Michel (ENS Lyon)
9:00–9:20
Main
DFT study of the interaction of hydrogen with stoichiometric and reduced cerium dioxide
9:20–9:40
Main
Explainable Machine Learning to Predict Binding Energies on Alloys
9:40–10:00
Main
Structure and activity of transition metal nanoparticles on ZnO support
10:00–10:30
—
Coffee Break
CHAIR
Tomáš Bučko (Comenius Univ., Bratislava)
10:30–10:50
Main
Anharmonic free energies beyond GGA for reactions in H-ZSM-5 zeolite
10:50–11:10
Main
Atomic-level investigation of Zn and lanthanides co-doping effects on Pd1/CeO2 catalysts for CO oxidation
11:10–11:30
Main
From Atoms to Accelerated Discovery: Machine Learning Pathways for Catalysis and Materials Innovation
11:30–12:00
Main
Closing Ceremony & Awards
