Welcome to the Laboratory of Supramolecular Chemistry and Nanomaterials!
We use spectroscopic tools, molecular modelling techniques (semiempirical and DFT calculations, classical Molecular Dynamics, kinetic Monte Carlo) and programming (Python, Bash) to investigate the following topics:
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.
See the publications below:
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/python 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.
Simulation of nanomaterials
Properties (e.g., atomic mobility, catalytic activity, thermodynamically preferred compositions) of hybrid nanomaterials containing supramolecules, nanoparticles, and or ceramics are investigated by means of Molecular Dynamics (MD) techniques. Snapshots obtained from MD simulations of NP@ceramics (left), AuPt nanoparticles (right), and hydrated clays (middle) 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.
The short-time scale localized atomic mobility, together with the localized electronic DOS were used to get insight on catalytic activity. Systems investigated using LAMMPS/EAM and Turbomole/DFT.