Computational Materials Design Hub

Welcome to CompuMat!

New Horizons in Material & Physical Chemistry Science


CompuMat research is focused on the study of materials using first-principles calculations. Our field of interest is Catalysis and the design of heterogeneous (photo)catalysts. Capture and usage of CO2 through processes heterogeneously catalyzed and the generation of H2 using photoactive nanostructures derived from TiO2 are the main research line developed in CompuMat. 

LATEST NEWS

01.02.2024 Néstor starts his short-stay with Gianfranco Pacchioni at University of Milano Bicocca. 

29.01.2024 SOLMAG-H2 project starts up. A collaboration with Marta Estrader (UB). Nanoscaled Hybrid Magnetic Materials: New Key Actors Unleashing Solar Overall Water Splitting. 

26.01.2024 Congratulations Haoyu Huang for your fantastic TFG about Cu-doping in photoactive nanostructures. 👏👏 👏

01.11.2023 RES time, almost 1,100 khours in two projects to investigate the methanation of CO on metal surfaces and to analyze TiO2/MXene interfaces. 👏👏 👏

Previous news

LATEST PUBLICATIONS

Elena R. Remesal, Ángel Morales-García*, F. Illas. Role of N Doping on the Reduction of Titania Nanostructures. J. Phys. Chem. C 2023, 127, 20128-20136 (Link)

Néstor García Romeral, Ángel Morales-García, F. Viñes, Ibério de P. R. Moreira, F. Illas. How does thickness affect magnetic coupling in Ti-based MXenes. Phys. Chem. Chem. Phys. 2023, 25, 17116-17127 (Link)

Ángel Morales-García, F. Viñes, C. Sousa, F. Illas. Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models. J. Phys. Chem. Lett. 2023, 14, 3712-3720 (Link)

Néstor García Romeral, Ángel Morales-García, F. Viñes, Ibério de P. R. Moreira, F. Illas. A Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene. J. Phys. Chem. C 2023, 127, 3706-3714 (Link)

Previous publications