Welcome to the official GitHub home of the research group of Prof. Núria López. We specialize in the theoretical study of heterogeneous catalysis and the development of Machine Learning (ML) tools for material discovery.
Our work sits at the intersection of computational chemistry, physics, chemical engineering, and data science. We aim to design more efficient and sustainable catalytic processes by:
- Understanding Surfaces: High-throughput density functional theory (DFT) studies on metals, oxides, and single-atom catalysts for thermal and electrochemical processes.
- ML for Materials: Developing descriptors and models to predict catalytic performance and stability.
- Automation: Creating open-source tools to manage complex reaction networks and multiscale modeling.
The Lopez Group is part of the Institute of Chemical Research of Catalonia ICIQ in Tarragona, Spain. We are a diverse team of researchers dedicated to advancing the frontiers of catalysis.
- Website: [https://iciq.org/research-group/prof-nuria-lopez/overview/]
- Publications: [https://scholar.google.com/citations?user=YKKwP6oAAAAJ&hl=it&oi=ao]
- Contact: [nlopez@iciq.es]
We believe in open science. If you use our tools or data in your research, please cite the relevant publications. We welcome Pull Requests and issues on our public repositories!
How to reach us:
- 📧 Email: [nlopez@iciq.es]
- 🐦 X: [@TheorHetCatICIQ]