Dr Francisco Martin-Martinez

Research summary

The Martin-Martinez Group integrates computational chemistry and biomimicry, with the objective of developing more sustainable molecules and materials. Learning Nature’s intelligence to engineer materials for circularity as well as functionality, their research finds applications in diverse fields that are pivotal to our sustainable development, such as energy harvesting and storage, self-healing infrastructure, and precision agriculture. They employ a variety of tools such as Density Functional Theory (DFT), Molecular Dynamics (MD) simulations, and Coarse-Grained (CG) modelling to simulate the behaviour of molecules and materials across different scales, from the nanoscale to the mesoscale. They simulate a range of phenomena, including chemical reactivity, electron transport, mechanical properties, self-assembly and degradation mechanisms. The extensive datasets generated from their computational work serve as valuable resources for training machine learning (ML) models that expedite the prediction of properties and facilitate the discovery of more sustainable molecules and materials.

Keywords

Computational Chemistry, Machine Learning, DFT, Molecular Dynamics