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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, Albert Bruix
Dynamics of Chemical Reactions and Complex Systems: Miguel Gonzalez
Electronic Structure: Gabriel Aullón, Jesus Jover, Roc Matheu
Applied Computational Chemistry & Molecular Modelling: Ramon Sayos, Jordi Bonet, Pablo Gamallo, Fermín Huarte, Alexandra Plesu
Theoretical Surface Science and Catalysis: Francesc Illas, Francesc Viñes
Applied Computational Chemistry and Molecular Modelling: Xavier Giménez
Computational Materials Design Hub: Ángel Morales

Highlight Publications

Emergent Spin Frustration in Neutral Mixed-Valence 2D Conjugated Polymers: a Potential Quantum Materials Platform.

I. Alcón, J. Ribas-Arino, Ibério de P.R. Moreira, S. T. Bromley.
Journal or the American Chemical Society (2023) 145, 5674.

Effects of Zr dopants on properties of PtNi nanoparticles for ORR catalysis: a DFT modeling

R. Farris, B.V. Merinov, A. Bruix, K.M. Neyman.
J. Chem. Phys. 160 (2024) 124706 (1-9).

Quantum dynamics of the Br2 (B-excited state) photodissociation in superfluid helium nanodroplets: importance of the recombination process.

Arnau Vilà, and Miguel González.
Phys. Chem. Chem. Phys., 2022, 24, 24353.

Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion

G. Alonso, E. López, F. Huarte-Larrañaga, R. Sayós, H. Prats and P. Gamallo.
Journal of CO2 Utilization 54 (2021) 101777 (1-8).

Importance of broken geometric symmetry of single-atom Pt sites for efficient electrocatalysis.

Junsic Cho, Taejung Lim, Haesol Kim, Ling Meng, Jinjong Kim, Seunghoon Lee, Jong Hoon Lee, Gwan Yeong Jung, Kug-Seung Lee, Francesc Viñes, Francesc Illas, Kai S. Exner, Sang Hoon Joo & Chang Hyuck Choi.
Nat Commun14, 3233 (2023).

Estimating Nonradiative Excited-State Lifetimes in Photoactive Semiconducting Nanostructures

Rosendo Valero, Ángel Morales-García, and Francesc Illas.
J. Phys. Chem. C 2024, 128, 6, 2713-2721