LATEST NEWS

06.08.2024 Congratulations Miguerl Recio for implementing a new approach to the ab initio atomistic thermodynamics for treating  the solids at nanoscale. 

10.07.2024 Jean Carlos joins to CompuMat to investigate the Hydrogen Evolution Reaction (HER) on single-atom catalysts based on MXenes.

01.07.2024 RES time, almost 800 khours in two projects to investigate the methanation of CO on metal surfaces and to analyze NAMD in titania systems. Enjoy David and Miguel!!

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

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LATEST PUBLICATIONS

Miguel Recio-Poo, Ángel Morales-García*, F. Illas, S. T. Bromley.  Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles. J. Phys. Chem. Lett. 2024, 15, 8240-8247 (LInk)

M. Keyhanian, Néstor García-Romeral, Ángel Morales-García*, F, Viñes, F. Illas. First Principles Modeling on Composites Involving TiO2 clusters supported on M2C MXenes. Phys. Chem. Chem. Phys. 2024 (Link) Accepted   PCCP 2023 EMERGING INVESTIGATORS

M. Ould-Mohamed, T. Ouahrani, R. Boufatah, Ángel Morales-García, R. Franco, M. Badawi, D. Errandonea. Janus ScYCBr2 MXene as a Promising Thermoelectric Material. ACS Applied Energy Mater. 2024 (Link) Accepted  

Miguel Recio-Poo, Ángel Morales-García*, F. Illas, S. T. Bromley. Tuning Electronic Levels in Photoactive Hydroxylated Titania Nanosystems: Combining the Ligand Dipole Effect and Quantum Confinement. Nanoscale 2024, 16, 8975-8985 (Link) 

Previous publications