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Diego Garcia-Lopez is a computational chemist specializing in theoretical chemistry, molecular simulation, and materials modeling. His early research focused on reaction mechanisms and homogeneous catalysis, using quantum chemical and electronic-structure methods to uncover the fundamental principles governing chemical reactivity.

He subsequently broadened his work through collaborations on supramolecular and molecular systems. Among them, he integrated first-principles calculations into the atomistic modeling of host–guest interactions to understand how molecular interactions give rise to emergent behavior. In this context, he also applies enhanced sampling techniques to access rare events and complex free-energy landscapes.

Currently, as a Postdoctoral Researcher in the Materials Simulation & Modelling group, he applies molecular simulation and ab initio methods to study adsorption and structure–property relationships in functional and porous materials, contributing to predictive materials design for sustainable technologies.

To err is human, and to blame it on a computer is even more so.   ─ Robert Orben ??