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  • Publications 2021

    Theory-guided enhancement of CO2 reduction to ethanol on Ag-Cu tandem catalysts via particle-size effects. Iyengar P., Kolb M.J., Pankhurst J., Calle-Vallejo F., Buonsanti R. ACS Catal. 11 (2021) 13330-13336. Thermodynamics and Kinetics of Molecular Hydrogen Adsorption and Dissociation on MXenes: Relevance to Heterogeneously Catalyzed Hydrogenation Reactions. López M., Morales-García A., Viñes F., Illas F. ACS […]

    Publications 2022

    (1)         Aledavood, E.; Selmi, B.; Estarellas, C.; Masetti, M.; Luque, F. J., From Acid Activation Mechanisms of Proton Conduction to Design of Inhibitors of the M2 Proton Channel of Influenza A Virus. Frontiers in Molecular Biosciences 8, (2022),  796229 10.3389/fmolb.2021.796229. (2)         Allès, M.; Remesal, E. R.; Illas, F.; Morales-García, Á., Structural and Electronic Properties of […]

    New Device to Control the Functionality of Graphene Based Materials

    Nature Communications has highlighted an article led by Josep Puigmartí’s team, from the Chemistry Faculty and the Institute of Theoretical and Computational Chemistry (IQTC) of the University of Barcelona (UB), about a new device to control the functionality of graphene based materials. Graphene has multiple technologically relevant properties but, until now, the techniques to determine […]

    The IDEADED-UB (IQTC) collaboration bears fruit

    The high sensitivity of quantum systems to the slurp generated by their environment represents one of the major obstacles to the application of quantum computing to problems of practical interest. While a classical transistor can perform billions of operations per second for thousands of years without a single hardware error, the information contained in a […]

    Molecular memory near room temperature in an iron polyanionic complex

    In this paper, which is a collaboration between three research groups from international institutions, researchers found a polyanionic iron complex capable of showing memory effect even upon dilution. This is an unprecedented fact because although single molecules are the smallest processable units for information storage and sensing, molecular phenomena are typically limited to very low […]

    Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 Mpro Protease through Virtual Screening

    Fight against the COVID-19 pandemic continues using different strategies to combat viral infection and preventing its harmful consequences. In addition to vaccines, there is a need to find treatments for the infection once it has occurred. A few drugs are currently available for the treatment of COVID-19 patients. Specifically, remdesivir alone or combined with the […]

    “A Submillimeter Continuous Variable Stiffness Catheter for Compliance Control” highlighted as frontispiece in Advanced Science

    The paper “A Submillimeter Continuous Variable Stiffness Catheter for Compliance Control” by Salvador Pané, Josep Puigmartí-Luis, and co-workers, has been highlighted as a frontispiece in Advanced Science. In this article, a magnetically controlled catheter that is able to continuously change its stiffness is presented. Soft, magnetic tools that are enhanced with the capability to apply […]

    Publications 2020

    First-Principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene. D. Gouveia, G. Novell-Leruth, P. M. L. S. Reis, F. Viñes, F. Illas, J. R. B. Gomes. ACS Appl. Bio Mater. 11 (2020) 8437. Unravelling the surface chemistry and structure in highly active sputtered Pt3Y catalyst films for the oxygen reduction reaction. […]

    Understanding the abnormal thermal behavior of nanofluids through infrared thermography and thermo-physical characterization

    Adela Svodova and Pablo Gamallo from IQTC in collaboration with Alejandro Calderón, Camila Barreneche & A. Inés Fernández from DIOPMA recently published a paper at Scientific Reports, which has an important interest in the field of renewable energies. In fact, nanofluids constitute a very interesting material for a wide variety of technologies, including thermal storage […]

    Computational Catalysis for A Greener Future

    By WIREs Comput Mol Sci. (2021) e1530 Authors Computational techniques are increasingly helping researchers to speed up catalysts tuning and design Catalysis is no doubt a key technology in the overall chemical industry contributing to many aspects of our modern society including fuels and many commodities. Catalysis is without any doubt a cornerstone to address […]