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What are the mechanisms of crucial chemical processes in energy conversion? Computational chemistry modelling can help in the design of new catalytic materials that can be crucial for electricity production in fuel-cell systems, as well as the catalysts involved in the activation of CO2 and chemical or electrochemical conversion into useful molecules such as methane, ethylene or ethanol. Furthermore, theoretical approaches could also provide valuable insights into the mechanisms of the oil-water-rock interactions involved in the enhancement of oil recovery.
Nanoclusters and Nanostructured Materials: Stefan Bromley
Reactivity of Nanostructures: Konstantin Neyman
Kinetics and Reaction Dynamics: Miguel Gonzalez
Electronic Structure: Jesus Jover
Applied Computational Chemistry & Molecular Modelling: Ramon Sayos, Pablo Gamallo
Surface Chemistry: Francesc Illas, Francesc Viñes, Federico Calle-Vallejo, Angel Morales

Highlight Publications

L. Vega, H. A. Aleksandrov, K. M. Neyman.
Chinese J. Catal., 40 (2019) 1749

Kinetic Monte Carlo simulations unveil synergic effects at work on bifunctional catalysts

H. Prats, S. Posada-Pérez, J. A. Rodríguez, R. Sayós, F. Illas.
ACS Catal., (2019) 9117-9126.

D. Bahamon, A. Díaz-Márquez, P. Gamallo, L. F. Vega.
Chem. Eng. J., 324 (2018) 458.

A. M. Mendes; B. Pamplona, S. Kumar; F. Ferreira da Silva, A. Aguilar, G. García, M. C. Bacchus_Montabonel, P. Limao-Vieira.
Front. Chem., (2019) 157.

J. M. Anglada, R. Crehuet, A. Solé.
Mol. Phys.117 (2019) 1430.

M. Blancafort-Jorquera, A. Vila, M. González. 
Phys. Chem. Chem. Phys.21 (2019) 21007.

S. Kamalinahad, F. Viñes, P. Gamallo.
J. Phys. Chem. C 123 (2019) 27140.