Researcher

Ana Cunha

Research Expertise:My research activities are focused on theoretical chemistry with a particular focus on the combination of state-of-the-art theoretical chemistry methods with machine learning, aiming to predict the molecular properties of large biological systems based on reactivity. I have wide expertise in modelling large biological systems using hybrid, classical and quantum methods, as well as structural chemistry methods. During my scientific career I have gained a lot of programming experience, and I enjoy coding in the HPC framework.

Disciplines:Spectroscopic methods, Transition metal chemistry, Theory and design of materials, Solution chemistry, Catalysis, Cheminformatics, Quantum chemistry, Radiation and matter

Research techniques:I have expertise in computational modelling using several methods: DFT, CC, QM/MM, and MD. I have experience with programming for CPU's and GPU's.

Users of research expertise:The target groups for my expertise would be students both national and international, that want to learn state of the art computational chemistry methods, as well as for students that want to learn how to develop codes.