Education & Outreach

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    PROGRAM Tuesday 19th 13:00-15:00 Networking Lunch 15:00-15:15 Welcome by Eliseo Ruiz 15:15-16:15 Talk by David Glowacki“Interactive molecular dynamics in virtual reality using real-time cloud computing“ 16:15-17:15 Talk by Martina Maritan, […]

    IQTC / QTMC meeting 2023

    We are glad to announce that the IQTC / QTMC Meeting will take place on September 18th and 19th at the Faculty of Chemistry of the Universitat de Barcelona. The […]

    International Day of Women and Girls in Science

        Computational Modelling: from Molecules to Materials 2023     Molecular Modelling: Biomolecules and drug design 2023


    New Trends in Computational Chemistry – ed. 2022 – Registration

    September 8th and 9th ON-SITE ONLINE (for NON-locals only) Home Program

    IQTC Women

    Consult the different articles published sorted by date of publication: Carme Rovira Alba Nin-Hill Mercè Deumal Beste Ozaydin Silvia Gómez Coca Lorena Vega Mª Nuria Peralta Laia Navarro Salomé Llabrés […]

    Stereochemical Analysis of Molecular Fragments

    Program for the Stereochemical Analysis of Molecular Fragments by Means of Continous Shape Measures and Associated Tools Shape calculates continuous shape measures (CShM’s) of a set of points (e.g. atomic positions) relative […]


    Simulation of Titration of weak polyelectrolytes Monte Carlo program for simulation of titration of weak polyelectrolytes. It is used the semi-grand canonical Monte Carlo ensemble to simulate the effect of […]

    DFT exchange-correlation functionals

    DFT exchange-correlation functionals, aimed at maximizing the accuracy in describing a broad set of properties of transition metal systems Recently, the surface chemistry group of IQTCUB have developed and published […]


    A new k-means procedure is developed to identify the descriptors that produce the clustering with the optimal separation among groups. It is used a combinatorial procedure to make the selection […]