About Me
I am a Reader in Computational Chemistry at Queen Mary University of London, where I lead a research group focused on the development and application of computational methods to solve complex problems in physical and materials chemistry. My academic journey began with a degree in Chemistry from the University of Trieste, followed by a PhD in Theoretical Chemistry. I have held postdoctoral positions at the Royal Institution of Great Britain and University College London, and I joined Queen Mary in 2013.
Research Interests
My group investigates the molecular-level mechanisms that govern:
- Crystal nucleation and growth from solution
- CO₂ mineralization and utilization
- Electrolyte solution behavior
- Catalysis and materials for sustainable energy
We use a combination of:
- Electronic structure theory
- First-principles and classical molecular dynamics
- Machine learning techniques
- High-performance computing
Our goal is to understand and predict how chemical environments influence material formation and reactivity, with applications ranging from carbon capture to nanomaterials design.
Current Projects
- CO₂ Conversion: Modeling the transformation of CO₂ into value-added chemicals and materials.
- Magnesite Formation: Simulating the nucleation of magnesium carbonates for carbon sequestration.
- Electrocatalysis: Designing and optimizing catalysts for CO₂ reduction and hydrogen evolution.
- Solvation and Hydration: Bridging atomistic simulations with thermodynamic models of electrolyte solutions.
Join the Group
We welcome enthusiastic students and researchers interested in computational chemistry, materials science, and sustainable technologies. Opportunities are available for PhD, MSc, and undergraduate research projects.
Contact
📧 Email: d.ditommaso@qmul.ac.uk
📍 Office: Room 1.04, Joseph Priestley Building, QMUL