Research Areas

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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






    Which chemical compounds exhibit the best magnetic or electron transport properties? The analysis through electronic structure methods provides an accurate understanding of the physical basis of these properties. The most promising molecular materials can include organic radicals, coordination compounds and 2D or 3D materials, that are technologically interesting due to their energy transfer, electronic and magnetic properties, in the search of multifunctional and switchable materials. Computational studies are extremely helpful to implement experiments with appealing targets to be synthesized.
    Theoretical Photochemistry Group: Carme Sousa
    Electronic Structure: Eliseo Ruiz, Santiago Álvarez, Jordi Cirera, Silvia Gómez
    Electronic Structure and Symmetry: Pere Alemany, Miquel Llunell
    Structure of Molecular Materials: Mercè Deumal, Maria Fumanal, Fernando Mota, Jordi Ribas
    Theoretical and Computational Organic Chemistry: Josep Maria Bofill, Iberio Moreira
    ChemInFlow: Josep Puigmartí, Albert Cortijos, Alessandro Sorrenti
    Supramolecular Active Materials Laboratory: Mohit Kumar
    Supramolecular Photochemistry and Catalysis: Bart Limburg

    Highlight Publications


    Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models

    Ángel Morales-García, Francesc Viñes, Carmen Sousa, and Francesc Illas
    J. Phys. Chem. Lett. 2023, 14, 15, 3712–3720

    Understanding trends in conductivity in four isostructural multifunctional crystals of Se-Substituted BisDithiazolyl radicals.

    Cristina Roncero-Barrero, M. Àngels Carvajal, Jordi Ribas-Ariño, Ibério de P.R. Moreira, Mercè Deumal.
    Journal of Materials Chemistry C (2023) 12(26)

    Highly Adiabatic Time-Optimal Quantum Driving at Low Energy Cost.

    Lluc Garcia,  Josep Maria Bofill, Ibério de P. R. Moreira, and Guillermo Albareda.
    Physical Review Letters 129, 180402 (2022)

    Electrostatic catalysis of a click reaction in a microfluidic cell

    S. Sevim, C. Franco, A. C Aragonès, N. Darwish, D. Kim, R. Anna Picca, B. J. Nelson, S. Pané, I. Díez-Pérez, J. Puigmartí-Luis, Nat. Commun., 2024, 15, 790.

    Caught in Action: Visualizing Dynamic Nanostructures Within Supramolecular Systems Chemistry

    Akhil Venugopal, Lorena Ruiz-Perez, K. Swamynathan, Chidambar Kulkarni, Annalisa Calò, and Mohit Kumar
    Angew. Chem. Int. Ed. 2023, 62

    Decoding Key Transient Inter-Catalyst Interactions in a Reductive Metallaphotoredox-Catalyzed Allylation Reaction

    Bart Limburg, Àlex Cristòfol, and Arjan W. Kleij. J. Am. Chem. Soc. 2022, 144, 24, 10912–10920.





    What are the key molecular mechanisms in biological systems? Simulations involving thousands of atoms can be applied to model biomaterials and molecular mechanisms in biologically relevant molecules. Theoretical approach and the implementation of quantum chemistry and mechanical chemistry is useful to investigate the structure and reactivity of proteins and enzymes, to design new drugs, to describe processes in cellular membranes, enzymatic reactions in crowded media and soft nanoparticles in solution.

    Computational Photobiology Lab: Carles Curutchet
    Computational Biology Chemistry & Gastronomy: Francisco Javier Luque, Carolina Estarellas, Salomé Llabrés
    Biophysical Chemistry of Macromolecules and Colloids: Francesc Mas, Sergio Madurga, Eudald Vilaseca
    Lab in Computational Organic Chemistry: Jordi Poater
    Self-Organized Complexity & Self-Assembling Materials: Ramon Reigada
    Quantum Simulation of Biological Processes: Carme Rovira
    Modeling of Biological Systems and Drug Design: Jaime Rubio
    ChemInFlow: Maria Guix
    Computational Molecular Design Lab: Jordi Juárez

    Highlight Publications

    Unraveling the role of thermal fluctuations on the exciton structure of the cryptophyte PC612 and PC645 photosynthetic antenna complexes

    B. Ozaydin and C. Curutchet. Front. Mol. Biosci. 2023, 10, 1268278.

    Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits

    J. Vázquez, T. Ginex, A. Herrero, C. Morisseau, B.D. Hammock, F.J. Luque
    Journal of chemical information and modeling 2023, 63, 3209-3225

    Constant-pH Simulations of a Coarse-Grained Model of Polyfunctional Weak Charged Biopolymers

    Photoinduced Selective B–H Activation of nido-Carboranes

    Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel Solà, and Hong Yan
    J. Am. Chem. Soc. 2024, 146, 11, 7791–7802

    Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase

    Beatriz Piniello, Javier Macías-León, Shun Miyazaki, Ana García-García, Ismael Compañón, Mattia Ghirardello, Víctor Taleb, Billy Veloz, Francisco Corzana, Atsushi Miyagawa, Carme Rovira, and Ramon Hurtado-Guerrero
    Nature Communications. 2023, 14, 5785

    Lenalidomide Stabilizes Protein–Protein Complexes by Turning Labile Intermolecular H-Bonds into Robust Interactions

    Marina Miñarro-Lleonar, Andrea Bertran-Mostazo, Jorge Duro, Xavier Barril, and Jordi Juárez-Jiménez.
    J. Med. Chem. 2023, 66, 9, 6037–6046