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, Ph.D. (Nanome)“A virtual and mixed reality platform for molecular design & drug discovery“ 17:15-17:45 Coffee Break 17:45-18:45 Talk by Chido Mpamhanga, Ph.D. (Nanome)“How Nanome found […]

    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 event allows the IQTC members and the QTMC PhDs to share the findings obtained from their research. The aim of the event is to broaden […]

    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 Beatriz Piniello Irene Cuxart Carme Sousa Anabel Jurado

    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 to the vertices of ideal reference polygons or polyhedra (referred in general as “polyhedra” from here on for simplicity), either centered or non centered. The […]


    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 pH and ionic strenght conditions. The program use a model which a minimum set of parameters to describe any polyelectrolyte: number of monomers, separation, internal […]

    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 couple of new DFT exchange-correlation functionals, aimed at maximizing the accuracy in describing a broad set of properties of transition metal systems. These functionals, […]


    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 of the descriptors that minimize the objective parameted, named global variance. A main characteristic of this procedure is that it is not required that all […]