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  • Publications 2023

    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 […]

    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 […]

    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), […]

    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. […]

    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 […]

    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 […]

    “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, […]

    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. […]

    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 […]