Iñigo Iribarren

I am a computational chemist at the Technical University of Munich, working in collaboration with the groups of Prof. Alessio Gagliardi and Prof. Angela Casini on machine learning–powered design of supramolecular metallacages as drug-delivery systems — combining DFT, molecular dynamics, and ML potentials to connect structure, dynamics, and binding.

I completed my Ph.D. at Trinity College Dublin with Dr. Cristina Trujillo on computational design of phase-transfer catalysts and the noncovalent interactions that control selectivity. Earlier I completed the TCCM master’s programme at Universidad Autónoma de Madrid under the supervision of Prof. Ibon Alkorta (IQM–CSIC), with a research stay at Sorbonne Université with Dr. Julia Contreras-García.

Outside the lab I enjoy scientific graphic design, data visualisation, and outreach — from journal covers and logos to figures that make complex chemistry easier to share. I also contribute to open-source tools such as xyzrender; more of my code is on GitHub, and a fuller CV is here.