Dr Antonio Tilocca
Dr Antonio Tilocca
Research areas of interest include:
- Computer modelling of materials
- Glasses and biomaterials for medical applications
- Adsorption and reactivity at oxide surfaces
- Guest-host interactions in hybrid materials and pigments
The research activity focuses on structural, dynamical and electronic properties of oxide materials and of their (bio)interfaces, relevant to their application in areas of technological interest, such as biomedicine and photocatalysis. We employ classical and ab-initio (Car-Parrinello / DFT) Molecular Dynamics simulations to investigate systems like bioactive glasses, TiO2 surfaces and "Maya Blue" hybrid materials.
- Current challenges in atomistic simulations of glasses for biomedical applications (Perspective Article) A Tilocca, Phys. Chem. Chem. Phys. 16, 3874 (2014) DOI RSC Highlight
- Cooling rate and size effects on the medium-range structure of multicomponent oxide glasses simulated by molecular dynamics A Tilocca, J. Chem. Phys. 139, 114501 (2013) DOI
- DFT-GGA and DFT+U Simulations of Thin Water Layers on Reduced TiO2 Anatase A Tilocca, A Selloni J. Phys. Chem. C 116, 9114 (2012) DOI
- Integrating biological activity into radioisotope vectors: molecular dynamics models of yttrium-doped bioactive glasses J Christie, A Tilocca J. Mater. Chem. 22, 12023 (2012) DOI
- Molecular dynamics simulations of a bioactive glass nanoparticle A Tilocca, J. Mater. Chem. 21, 12660 (2011) DOI
- Fluorine Environment in Bioactive Glasses: ab-initio Molecular Dynamics Simulations J Christie, A Pedone, MC Menziani, A Tilocca J. Phys. Chem. B 115, 2038 (2011) DOI
- Models of structure, dynamics and reactivity of bioglasses: a review A Tilocca, J. Mater. Chem. 20, 6848 (2010) DOI
- Surface Signatures of Bioactivity: MD Simulations of 45S and 65S Silicate Glasses A Tilocca, AN Cormack Langmuir 26, 545 (2010) DOI
- Local ordering and electronic signatures of submonolayer water on anatase TiO2(101) Y He, A Tilocca, O Dulub, A Selloni, U Diebold Nature Materials 8, 585 (2009) DOI
- The Color and Stability of Maya Blue: TDDFT Calculations A Tilocca, E Fois J. Phys. Chem. C 113, 8683 (2009) DOI
- Modeling the Water-Bioglass Interface by Ab Initio Molecular Dynamics Simulations A Tilocca, AN Cormack ACS Applied Materials and Interfaces 1, 1324 (2009) DOI
Antonio Tilocca obtained a PhD in Physical Chemistry from University of Sassari, Italy. He held postdoctoral positions at University of Insubria@Como, Princeton University, and UCL, where he currently holds a Royal Society University Research Fellowship.
His research involves applying classical and ab-initio simulations to model structure, dynamics, and reactivity of materials, including crystalline and amorphous oxides with applications in biomedicine and (photo)catalysis. His pioneering simulations of structure, ion migration and surface reactivity in bioglasses have triggered many similar investigations on closely-related materials, using the same approaches.
He has published over 60 papers in peer-reviewed journals in the physical chemistry/surface science/material chemistry areas (> 1600 citations, h-index=26).