Dr Antonio Tilocca

Computational Chemistry

Dr Antonio Tilocca

Address: Department of Chemistry, UCL
Phone No: +44 (0)20 7679 4558
Fax No: +44 (0)20 7679 7463
Extension: 24558

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

A full research profile is available here.



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 bioactive glasses, TiO2 surfaces and "Maya Blue" hybrid materials.

Selected Publications

  1. Current challenges in atomistic simulations of glasses for biomedical applications (Perspective Article)
    A Tilocca, Phys. Chem. Chem. Phys. 16, 3874 (2014)   DOI     RSC Highlight 
  2. Hydration Effects on the Structural and Vibrational Properties of Yttrium Aluminosilicate Glasses for in Situ Radiotherapy
    J Malik, A Tilocca, J. Phys. Chem. B 117, 14518 (2013) DOI
  3. 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
  4. 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
  5. 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
  6. Molecular dynamics simulations of a bioactive glass nanoparticle
    A Tilocca, J. Mater. Chem. 21, 12660 (2011) DOI
  7. 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
  8. Models of structure, dynamics and reactivity of bioglasses: a review
    A Tilocca, J. Mater. Chem. 20, 6848 (2010) DOI
  9. Surface Signatures of Bioactivity: MD Simulations of 45S and 65S Silicate Glasses
    A Tilocca, AN Cormack Langmuir 26, 545 (2010) DOI
  10. 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
  11. The Color and Stability of Maya Blue: TDDFT Calculations
    A Tilocca, E Fois  J. Phys. Chem. C 113, 8683 (2009) DOI
  12. Modeling the Water-Bioglass Interface by Ab Initio Molecular Dynamics Simulations
    A Tilocca, AN Cormack ACS Applied Materials and Interfaces 1, 1324 (2009) DOI

All publications

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 (URF).

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 structural descriptors of bioactivity beyond network connectivity, 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 (~2000 citations, WoS h-index=28). 

Besides the Royal Society URF, he has been awarded an EPSRC First Grant (EP/F020066/1, "Alumino- and bioactive-silicate glasses as effective yttrium carriers for in situ radiotherapeutic applications", 2008-12, PI) and an EPSRC Standard Grant (EP/M004201/1, "Tailoring the atomic structure of advanced sol-gel materials for regenerative medicine through high-performance computing", 2014-16, PI), as well as several other minor grants, for a total grant income of approx. £1.5M.