trg welcomes first group member!
Published:
Tisha Sivakumar, who is an undergraduate Enhancement Scholar, will work on computational modelling of host guest chemistry with us for four weeks.
News and workshops
News
2026
Andrew presents at ISMSC 2026, Bordeaux
Published:
Andrew presented the recently published unbiased structure prediction work at ISMSC 2026 in Bordeaux. It was a very hot day, and the heat wave continues through the conference, but a great day with the excellent supramolecular community.
Paper on unbiased structure prediction published
Published:
Andrew published his work on unbiased structure prediction, where they used a series of case studies that push the boundaries of conventional cage structure prediction approaches and highlight the importance of the new method that is built into cgx. From molecular building blocks to possible cage structures!
2025
Starting at UoB!
Published:
Andrew joined the School of Chemistry at the University of Birmingham as Assistant Professor of Computational Chemistry for Synthesis & Materials.
2023
Article by PoliFlash
Published:
Article by PoliFlash about the new researchers brought to the Politecnico di Torino as “RTD-a”s (research fellows) via a young-researchers grant in the National Recovery and Resilience Plan (PNRR), of which I am one. This funding was awarded to researchers who achieved a Seal of Excellence in the 2021 Marie Curie round. Article here ; and in Italian
2021
Article on our paper
Published:
Article on our work on wonky-cage design
DigiFab 2021 Datathon / FoNS / Imperial College London
Published:
Andrew and a team of post-graduates organised and hosted a datathon on crystal structure prediction for 70+ attendees. Story
Workshops run by the group
2025
Andrew organised an stk and Python kick start for Slater group
Published:
Starting from some molecules of interest, and working in Jupyter Lab, we covered the basics of building complex cage molecules using stk.
2024
Andrew organised a software best practices workshop for the Pavan lab
Published:
Here we covered licenses, open-source development and the move of cpc tools to the new dynsight package, which we are working on publication of.
Andrew organised a hands-on workshop for a PhD student from UniTo
Published:
Starting from a specific structure generation problem (a combinatorial issue with functionalisation of porous materials), we worked through how to randomly generate different chemical options and generate their structures for further analysis. This work has lead to further collaboration between Andrew and the group at UniTo.