Welcome to the Laboratory of Supramolecular Chemistry & Nanomaterials !

We use molecular modelling techniques (semiempirical and DFT calculations, classical Molecular Dynamics, kinetic Monte Carlo) and programming (Python, Bash) to develop new models to investigate the following systems:

  • Self-assembled supramolecular systems: properties and growth mechanism

   We are interested in understanding how monomers of organic molecules or transition metal complexes bearing different functionalities can self-assemble into supramolecules, which may then exhibit new interesting properties. 


The impact of the molecular structure of individual monomer units on the cooperativity of the aggregation processes is investigated, as well as the properties of the self-assembled supramolecules. Here we use theoretical tools, like DFT or semiempirical calculations, as well as Molecular Dynamics (MD) simulations in order to address these questions. Interaction potentials and shell scripts are constantly developed to properly investigate novel materials. Input from MD and DFT is used to build a kinetic Monte Carlo model to describe the kinetics of aggregation. Below we see a snapshot of a supramolecular material formed by tricarboxamide derivatives highlighting the parallel versus antiparallel relation between macro dipoles (arrows, left picture), which influences the stability and isotropization of the material. On the right, supramolecular fibers composed by Pt(II) and Pd(II) coordination compounds are shown for two different ligands, where non-bonding interactions are highlighted.

  • Simulation of nanomaterials

  Properties of hybrid nanomaterials containing supramolecules, nanoparticles, and or ceramics are investigated by means of Molecular Dynamics (MD) techniques. Snapshots obtained from a MD simulation of NP@ceramics (left) and AuPt nanoparticles (right) are shown below. 


The development of new potentials for describing the interactions within these materials is pursued. Collaboration with experimental groups is a valuable tool to get more insight on the properties of different nanomaterials, as well as to help design new materials exhibiting desired properties.