Research topics

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  • Methods, algorithms and computational tools development

    Methods, algorithms and computational tools development Here we focus on theories and algorithms devoted to account for electronic correlation, nuclear motion, quantum structure-activity, continuous symmetry measures, molecular modelling, variational state transition theory and magnetic resonance. Further developing of Monte Carlo, molecular dynamics and Brownian dynamics is also envisaged.   The most relevant highlights in this […]

    Reactivity and reaction dynamics

    Reactivity and reaction dynamics Research in this area uses quantum, classical and statistical mechanics methods to analyse the dynamics of elementary reactions, electronic excited states and atmospheric and combustion reactions. Continuum methods are also used to investigate macromolecular complexation reactions in aqueous media.   The most relevant highlights in this topic are: 2017 The role […]