BACG2026 Speaker Profile

Nicholas Francia

Researcher, The Cambridge Crystallographic Data Centre

I am a Computational Chemist specialised in the solid-state chemistry of molecular crystals. As a Research and Application Scientist at the Cambridge Crystallographic Data Centre (CCDC), I develop computational approaches to analyse crystalline materials and understand solid form landscapes.

My core expertise lies in Small Molecules Crystal Structure Prediction (CSP) and pharmaceutical solid form de-risking. During my PhD at University College London, I developed a high-throughput molecular dynamics workflow to tackle the CSP overprediction problem, distinguishing truly stable structures at room conditions from 0 K computational artefacts.

In my current role, I employ diverse computational approaches, ranging from ab initio methods (DFT) and classical force fields to emerging Machine Learning Potentials, to evaluate experimental and theoretical crystal structures. A significant focus of my work also includes improving crystal structure descriptors and similarity analysis and establishing robust data standards for CSP outputs.