CICECO – Aveiro Institute of Materials has secured six projects in the 6th Edition of the Foundation for Science and Technology (FCT) Advanced Computing Projects Call, reinforcing its capacity to harness high-performance computing (HPC) to address scientific challenges across materials science, chemistry, physics and computational modelling.

The call, which supports access to Portugal's and Europe's advanced computing infrastructures, provides researchers with computational resources on systems including the Deucalion supercomputer and the MareNostrum 5, enabling large-scale simulations and data-intensive investigations that would otherwise be impractical.

"Securing six projects in such a competitive national call is a remarkable achievement for CICECO. Access to advanced computing infrastructures has become essential for addressing increasingly complex scientific challenges, enabling researchers to perform simulations at a scale that would not otherwise be possible. These results reflect the scientific excellence of our researchers and reinforce CICECO's commitment to integrating high performance computing with experimental and theoretical research to accelerate innovation in materials science," says José R. B. Gomes, coordinator of Group 6 of CICECO for Virtual Materials and Artifical Intelligence.

Among the awarded projects, three received A3 (Large Scale Access), the programme's highest access level, reserved for research requiring the most demanding computational resources. The remaining projects were funded under the A2 (Regular Access) scheme.

The awarded projects cover a broad range of scientific topics, from molecular simulations of fluorescent proteins and machine learning for materials discovery to carbon allotropes, catalytic materials and functional glasses.

Get to know the projects

• Unveiling the tetrahedral ordered structure of water around Green Fluorescent Proteins: Led by German Perez Sanchez, this project will investigate how water is organised around Green Fluorescent Proteins, providing atomistic insights into fluorescence mechanisms and protein folding through extensive molecular dynamics simulations.
• Reactive machine learning interatomic potentials for high throughput discovery of K+selective porous silicates: Coordinated by Carlos Bornes, this project will develop reactive machine learning interatomic potentials to accelerate the discovery of potassium selective porous silicates. The work combines artificial intelligence and atomistic simulations to identify improved materials for applications including healthcare, environmental remediation and industrial separations.
• Unraveling high pressure synthesis of exotic carbon allotropes with machine learning aided ab initio molecular dynamics: Jorge Laranjeira will use machine learning assisted ab initio molecular dynamics to investigate high pressure synthesis pathways towards exotic carbon allotropes. The project seeks to advance understanding of novel carbon materials that could ultimately contribute to future superconducting technologies.
• CPU-MINIONS – Catalytic Pathways Unveiled in MImicking NItrogenase-inspired catalysis ON Sulfur MXenes: Under the A3 access scheme, José R. B. Gomes will lead CPU-MINIONS, a project focused on unveiling catalytic pathways in nitrogenase inspired catalysis on sulfur MXenes using advanced computational approaches.
• High Throughput DFT Screening of Single Atom Catalysts for CO2 to Methane Conversion:Coordinated by Iago C. Vogel and Mirtha Lourenço, this A2 project will perform high throughput density functional theory (DFT) screening to identify single atom catalysts capable of efficiently converting carbon dioxide into methane, contributing to the development of sustainable catalytic processes.
• Multiscale Computational and NMR Spectroscopic Investigation of Functional Glasses: Led by Anuraag Gaddam, this project also received A3 access and will integrate ab initio molecular dynamics, density functional theory, nuclear magnetic resonance modelling and machine learning to establish predictive structure–property relationships in functional glasses. 

Impact on research

Together, these projects illustrate the growing role of advanced computing in accelerating scientific discovery and enabling increasingly sophisticated simulations across multiple disciplines.

The FCT Advanced Computing Projects Call aims to broaden access to national HPC infrastructures by supporting research teams at different stages of computational maturity. Through access to world class supercomputing resources, the programme enables researchers to tackle complex scientific problems while strengthening Portugal's participation in the European high performance computing ecosystem.

CICECO's strong performance in this edition of the call highlights the institute's expertise in computational science and its continued investment in combining advanced modelling, artificial intelligence and experimental research to address challenges in materials science and related fields.

Get to know more about the advancing computing infrastructure: https://www.fct.pt/financiamento/programas-de-financiamento/computacao/recursos-computacionais-fct/ 

Get to know the Decalion supercomputer: https://educast.fccn.pt/vod/clips/23oro8z9t/streaming.html?locale=pt