# Computational Heterogeneous Catalysis
> Computational heterogeneous catalysis, atomistic modelling, microkinetics, and open research software at Eindhoven University of Technology.

## About
Computational Heterogeneous Catalysis uses computational chemistry to study heterogeneous catalysis across active sites, surfaces, nanoparticles, reaction mechanisms, and reactor-scale performance. The site contains research themes, publication metadata, books, teaching material, student projects, and software for atomistic modelling and catalysis.

## Key Pages
- [Home](https://www.ivofilot.nl/): group overview and latest publication highlights.
- [Research](https://www.ivofilot.nl/research): research themes in multiscale modelling, active sites, structure sensitivity, and mechanisms.
- [Publications](https://www.ivofilot.nl/publications): complete publication list (100 records on the public site).
- [Software](https://www.ivofilot.nl/software): open source software for electronic structure, microkinetics, visualization, and atomistic modelling.
- [Books](https://www.ivofilot.nl/books): open educational books on microkinetic modelling, electronic structure theory, and non-ideal catalytic systems.
- [Projects and Openings](https://www.ivofilot.nl/projects): student projects and research opportunities.
- [Education](https://www.ivofilot.nl/education): courses, teaching activities, and educational documents.
- [Educational documents](https://www.ivofilot.nl/education/documents): short teaching notes and practical guides.

## Machine-Readable Resources
- [Sitemap](https://www.ivofilot.nl/sitemap.xml): canonical crawl targets for public pages.
- The JSON API under `/api/` is intentionally excluded from crawler and LLM discovery.

## Latest Publications
- Impact of Transition-Metal Doping of Ceria for Stabilization of Pd Single Atoms for Low-Temperature CO Oxidation (ACS Catal., 2026) https://doi.org/10.1021/acscatal.6c00527
- Neural-network analysis of CO adlayer structures and lateral interactions on transition metal surfaces (AI for Science, 2026) https://doi.org/10.1088/3050-287X/ae531b
- Correlating Vibrational Spectra to C1 Surface Species on Nickel-Based Hydrogenation Catalysts Using Density Functional Theory (Chem. Eur. J., 2026) https://doi.org/10.1002/ceur.202500338
- Catalytic In Situ Acetalization Strategy for High-Yield Synthesis of C4- and C2-Carbohydrate Derivatives from Glucose (ACS Catal., 2025) https://doi.org/10.1021/acscatal.5c08041
- PyQInt: A Teaching-Oriented Hartree–Fock Implementation in Python (JOSE, 2025) https://doi.org/10.21105/jose.00286

## External Identity
- ORCID: https://orcid.org/0000-0003-1403-8379
- GitHub: https://github.com/ifilot
- TU/e profile: https://www.tue.nl/en/research/researchers/ivo-filot