Research

Our research is focused on the development and application of computational models to describe nanomaterial-based catalysis. We specifically target unravelling structure-performance relationships for heterogeneous catalysts relevant to a sustainable future.

We are part of the Inorganic Materials and Catalysis group at Eindhoven University of Technology.

Latest publications

Neural-network analysis of CO adlayer structures and lateral interactions on transition metal surfaces
Klumpers, B.; Hensen, E.J.M; Filot, I.A.W.
AI for Science, 2026, 2 (2), 025001
Microkinetics of CO2 hydrogenation to methanol on In2O3-supported Ni-In clusters
Cannizzaro, F.; Klumpers, B.; Filot, I.A.W.; Hensen, E.J.M.
Appl. Catal. B, 2026, 384, 126238
Catalytic In Situ Acetalization Strategy for High-Yield Synthesis of C4- and C2-Carbohydrate Derivatives from Glucose
Osuga, R.; Bhat, N. S.; Shi, Q.; Shibayama, N.; Yabushita, M.; Suganuma, S.; Taniguchi, H.; Tada, M.; Kato, H.; Zhang, L.; Filot, I.A.W.; Hensen, E. J. M.; Nakajima, K.
ACS Catal., 2025, 16 (2), 1675-1683
PyQInt: A Teaching-Oriented Hartree–Fock Implementation in Python
Filot, I.A.W.
JOSE, 2025, 8 (94), 286
A hybrid machine learning and DFT-informed microkinetic model for ammonia decomposition on Ru/Al2O3
Sahin, Z.E.; Emmery, D.P.; Cechetto, V.; Pase, L.; Gazzani, M.; Filot, I.A.W.; Gallucci, F.
Chem. Eng. J., 2025, 525 (1), 169993
The Intricacies of Computational Electrochemistry
Govindarajan, N.; Kastlunger, G.; Gauthier, J.; Cheng, J.; Filot, I.A.W.; Hagopian, A.; Hansen, H.; Huang, J.; Kowalski, P.; Liu, J.; Lombardi, J.; Maraschin, M.; Peterson, A.; Pillai, H.; Prats, H.; Price, C. J.; van Roij, R.; Rossmeisl, J.; Seemakurthi, R. R.; Shin, S.-J.; Smith, A.; Zhu, J.-X.; Doblhoff-Dier, K.
ACS Energy Lett., 2025, 10 (9), 4277–4288
View all publications