the Simine group

theory of strongly disordered molecular systems

Our research program is focused on modeling nano- to meso- scale systems in which molecular disorder is not a perturbation but the entire story. We combine traditional simulation techniques with machine learning to achieve the necessary scope and accuracy and we collaborate with experimental groups on prediction and interpretation of observations.

We aim to discover new properties and new applictions in nano- and bio- tech for the challenging yet enormous class of disordered materials ranging from amorphous graphene to synthetic biological sequences (ssDNA, peptides).

Keywords: computational chemistry, machine learning, disordered systems, chemical physics; molecular electronics, photovoltaics, DNA aptamers, biosensors.

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