I am a computational chemist. With models and simulations, I try to understand processes relevant in fundamental chemistry or technological applications. I like working with experimentalists: they always come with intriguing questions, typically on complex events in complex systems. Addressing these questions requires large-scale models, high accuracy, and quite long times! Such challenges may involve for example:
- porous materials and their intriguing behaviour at high pressure or high temperature conditions.
- hybrid functional materials, composed by colorant, luminescent species or biomolecules hosted in porous matrices. These systems have many applications, but we know very little on their actual working mechanisms.
- surface chemistry, molecules-materials interfaces and molecules-to-materials processes. Their molecular description would be important for many technological areas, for example nanomaterials fabrication.
- Supramolecular chemistry: microscopic aspects of self-assembly processes, molecular recognition and molecular machines.
I think it’s very important to make research outcomes more accessible to others.
I’m using this site to try explaining my papers in simple terms.
Also, I created an alternative web site to share my work, often done with colleagues of different scientific areas.
Diversity and collaboration are indeed enormously important, not just in research!
Instead of listing publications, I prefer to share their content.
One of my favourites reveals the fate of a water-ethanol mixture injected into a porous material called zeolite at high pressure. In short, the mixture was separated into its components, forming a beautiful molecular mosaic.There’s a nice piece explaining this work, and also my own post with 2 movies of our simulations. Anyway, you’d made me really happy if you read the original paper, either in its official version or in its “green open access” version (freely accessible to everyone). It’s not that long, after all... and it shows very well the key role of team-work, combination of diverse expertises, and modeling in solving a complex problem. I hope you’ll like it as much as I do!
There are other works that I love, which show, for example, fat molecules passing through narrow entrances, or molecular corks sealing nanochannels. I’ll never forget the unexpected behavior of a metal complex on a hot surface, and how it was hard to capture the effect of plasma on similar molecules. I much enjoyed seeing tiny elements of molecular machines in motion, or revealing how carbon monoxide binds to titania nanoparticles.
Even better, I enjoy trying to explain what I do in simpler terms - for example, by writing short summaries of my publications (at this site)..
…. sharing views on Twitter...
… and talking about molecular dreams.