UCL Chemistry

• Computational Chemistry
• Ab-initio and Classical Molecular Dynamics
• Bioactive Glasses
• Adsorption and Reactivity at Oxide Surfaces 

The research activity focuses on structural, dynamical and electronic properties of oxide materials and of their interfaces, relevant to their application in areas of technological interest, such as biomedicine and photocatalysis. Bioactive glasses, water on TiO2 anatase surfaces and "Maya Blue" hybrid materials are the targets of current investigations, which involve both classical (forcefield-based) and ab-initio (Car-Parrinello / DFT) simulations. 

• Thomas Young Centre

1. Local ordering and electronic signatures of submonolayer water on anatase TiO₂(101).Y. He, A. Tilocca, O. Dulub, A. Selloni and U. Diebold, Nature Materials 8, 585 (2009)
2. The Color and Stability of Maya Blue: TDDFT Calculations.A. Tilocca and E. Fois, J. Phys. Chem. C 113, 8683 (2009)
3. Review: Structural Models of Bioactive Glasses from Molecular Dynamics Simulations.A. Tilocca, Proc. R. Soc. A 465, 1003 (2009)
4. Exploring the Surface of Bioactive Glasses: Water Adsorption and Reactivity.A. Tilocca and A. N. Cormack, J. Phys. Chem. C 112, 11936 (2008)
5. Structure and dynamics of bioactive phosphosilicate glasses and melts from ab initio molecular dynamics simulations.A. Tilocca, Phys. Rev. B 76, 224202 (2007)

• 1995 Laurea (Master Degree) in Chemistry, University of Sassari, Italy
• 2000 PhD in Physical Chemistry, University of Sassari
• 2000-02 PDRA, University of Insubria, Italy
• 2002-05 PDRA, Princeton University, USA
• 2005-06 PDRA, UCL
• 2006- Royal Society University Research Fellow, UCL
• 2007 HPC-Europa Visiting Researcher, University of Insubria