Antonio Tilocca
SCIENTIFIC PUBLICATIONS
Nothing in life is to be feared, it is only to be understood
Marie Curie
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PDF full list of publications
Peer-reviewed journal articles and book chapters
73) Reactive Molecular Dynamics: an effective tool for modelling the sol-gel synthesis of bioglasses
A. S. Cote, A. N. Cormack, A. Tilocca, Journal of Materials Science, 2017,52, 9006.
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72) Dynamical descriptors of bioactivity: a correlation between chemical durability and ion migration in biodegradable glasses
A. Tilocca, Phys. Chem. Chem. Phys. (Communication), 2017, 19, 6334-6337
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71) Influence of Calcium on the Initial Stages of the Sol-Gel Synthesis of Bioactive Glasses
A. S. Cote, A. N. Cormack, A. Tilocca, J. Phys. Chem. B, 2016, 120, 11773-11780
Link ACS Article On Request
70) Molecular dynamics simulations of bioactive glass structure and in vitro reactivity
A. Tilocca, chapter 4, p. 89-104 in A. Boccaccini et al. (eds.), Bioactive Glasses: Fundamentals, Technology and Applications, Royal Society of Chemistry (2016)
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69) The antioxidant properties of Ce-containing bioactive glass nanoparticles explained by Molecular Dynamics simulations.
A. Pedone, F. Muniz-Miranda, A. Tilocca, M. C. Menziani, Biomedical Glasses, 2016, 2, 19
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68) Realistic Models of Bioactive Glass Radioisotope Vectors in Practical Conditions: Structural Effects of Ion Exchange
A. Tilocca, J. Phys. Chem. C, 2015, 119, 27442
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67) Structure-solubility relationships in fluoride-containing phosphate based bioactive glasses
Y. Shaharyar, E. Wein, J. Kim, R. E. Youngman, F. Munoz, H. Kim, A. Tilocca and A. Goel, J. Mater. Chem. B, 2015, 3, 9360
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66) Ab initio simulations of the structure of thin water layers on defective anatase TiO2(101) surfaces
U. Aschauer, A. Tilocca, A. Selloni, Int. J. Quantum Chem., 2015, 115, 1250
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65) Rationalizing the Biodegradation of Glasses for Biomedical Applications Through Classical and Ab-initio Simulations
A. Tilocca, chapter 10 in C. Massobrio et al. (eds.), Molecular Dynamics Simulations of Disordered Materials, Springer Series in Materials Science 215 (2015) p. 255-273.
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64) Atomic-scale models of early-stage alkali depletion and SiO2-rich gel formation in bioactive glasses
A. Tilocca, Phys. Chem. Chem. Phys., 2015, 17, 2696
Link PDF Copyright 2015 Royal Society of Chemistry. Cannot be redistributed.
63) Probing the fate of interstitial water in bulk bioactive glass by ab initio simulations
E. Berardo, M. Corno, A. N. Cormack, P. Ugliengo, and A. Tilocca, RSC Advances, 2014, 4, 36425
Link PDF Copyright 2014 Royal Society of Chemistry. Cannot be redistributed.
62) Role of glass structure in defining the chemical dissolution behavior, bioactivity and antioxidant properties of zinc- and strontium- co-doped alkali-free phosphosilicate glasses
S. Kapoor, A. Goel, A. Tilocca, V. Dhuna, and J. Ferreira, Acta Biomaterialia, 2014, 10, 3264
Link
61) Current challenges in atomistic simulations of glasses for biomedical applications (Perspective)
A. Tilocca, Phys. Chem. Chem. Phys., 2014, 16, 3874
Link RSC highlight (hot article) Another highlight PDF Copyright 2014 Royal Society of Chemistry. Cannot be redistributed.
60) Towards a Rational Design of Bioactive Glasses with Optimal Structural Features: Composition-Structure Correlations Unveiled by Solid-State NMR and MD Simulations
R. Mathew, B. Stevensson, A. Tilocca, E. Eden J. Phys. Chem. B, 2014, 118, 833
ACS Link PDF
59) Hydration Effects on the Structural and Vibrational Properties of Yttrium Aluminosilicate Glasses for in Situ Radiotherapy
J. Malik and A. Tilocca, J. Phys. Chem. B 2013, 117, 14518
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58) Cooling rate and size effects on the medium-range structure of multicomponent oxide glasses simulated by molecular dynamics
A. Tilocca, J. Chem. Phys. 2013, 139, 114501
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Copyright 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
57) Structural role of zinc in biodegradation of alkali-free bioactive glasses
A. Goel, S. Kapoor, A. Tilocca, R. R. Rajagopal and J. M. F. Ferreira, J. Mater. Chem. B 2013, 1, 3073
Link
56) Molecular Dynamics Simulations and Structural Descriptors of Radioisotope Glass Vectors for In-Situ Radiotherapy
J. K. Christie and A. Tilocca, J. Phys. Chem. B 2012, 116, 12614-12620
Link
55) Integrating biological activity into radioisotope vectors: molecular dynamics models of yttrium-doped bioactive glasses
J. K. Christie and A. Tilocca, J. Mater. Chem. 2012, 22, 12023
Link PDF Copyright 2012 Royal Society of Chemistry. Cannot be redistributed.
54) DFT-GGA and DFT+U Simulations of Thin Water Layers on Reduced TiO2 Anatase
A. Tilocca and A. Selloni, J. Phys. Chem. C 2012, 116, 9114-9121.
Link
53) Structure and biological activity of glasses and ceramics
A. N. Cormack and A. Tilocca, Phil. Trans. R. Soc. A 2012, 370, 1271-1280.
From the Theme Issue 'Structure and biological activity of glasses and ceramics' compiled and edited by Antonio Tilocca and Alastair N. Cormack
Link PDF Cover of the issue
52) Molecular Dynamics methods for modeling complex interactions in biomaterials
A. Tilocca, Chapter 18 in Nanotechnology in Regenerative Medicine, Methods in Molecular Biology series, vol. 811, pp. 285-301,
M. Navarro and J. A. Planell (Eds.), Humana Press, Springer, USA, 2012. ISBN 978-1-61779-387-5
Link
51) Bioactive glasses as potential radioisotope vectors for in-situ cancer therapy: investigating the structural effects of yttrium
J. Christie, J. Malik and A. Tilocca, Phys. Chem. Chem. Phys. 2011, 13, 17749.
Abstract PDF Copyright 2011 Royal Society of Chemistry. Cannot be redistributed.
50) Molecular Dynamics Simulations of a Bioactive Glass Nanoparticle
A. Tilocca, J. Mater. Chem. 2011, 21, 12660
Abstract PDF Copyright 2011 Royal Society of Chemistry. Cannot be redistributed.
49) The initial stages of bioglass dissolution: a Car-Parrinello Molecular Dynamics study of the glass-water interface
A. Tilocca and A. N. Cormack, Proc. R. Soc. A 2011, 467, 2102.
One of the top-ten most downloaded Proc. R. Soc. A articles from 2011
Abstract PDF Cover of the issue
48) Fluorine Environment in Bioactive Glasses: Ab Initio Molecular Dynamics Simulations
J. K. Christie, A. Pedone, M. C. Menziani, and A. Tilocca, J. Phys. Chem. B 2011, 115(9), 2038-2045
Abstract
47) Sodium migration pathways in multicomponent silicate glasses: Car-Parrinello Molecular Dynamics simulations
A. Tilocca, J. Chem. Phys., 2010, 133, 014701.
Abstract PDF
Copyright 2010 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
46) Short-range structure of yttrium aluminosilicate glass for cancer radiotherapy: Car-Parrinello Molecular Dynamics simulations
J. K. Christie and A. Tilocca, Advanced Engineering Materials 2010, 12, B326-B330.
Abstract
45) Feature Article: Models of structure, dynamics and reactivity of bioglasses: a review
A. Tilocca
J. Mater. Chem. 2010, 20, 6848-6858
Abstract PDF (Copyright 2010 RSC. Cannot be redistributed) Cover of the issue
44) Aluminosilicate glasses as yttrium vectors for in-situ radiotherapy: understanding composition-durability effects through molecular dynamics simulations
J. K. Christie and A. Tilocca, Chem. Mater., 2010, 22, 3725-3734.
Abstract
43) Surface signatures of bioactivity: MD simulations of 45S and 65S silicate glasses
A. Tilocca and A. N. Cormack, Langmuir 2010, 26, 545-551.
Abstract
42) Modeling the water-bioglass interface by ab-initio Molecular Dynamics simulations
A. Tilocca and A. N. Cormack, ACS Applied Materials & Interfaces 2009, 1, 1324-1333
Abstract
41) 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 2009, 8, 585-589
Abstract PDF
40) The Color and Stability of Maya Blue: TDDFT Calculations
A. Tilocca and E. Fois J. Phys. Chem. C 2009, 113, 8683
39) Review: Structural Models of Bioactive Glasses from Molecular Dynamics Simulations
A. Tilocca Proc. R. Soc. A 2009, 465, 1003 Highlighted Article
One of the top-ten most cited Proc. R. Soc. A articles of 2009
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38) The effect of nanoscale inhomogeneity and silicate network connectivity on the activity of glasses with biological applications
A. Tilocca and A. N. Cormack Nuovo Cimento B 2008, 123, 1415
37) Short- and medium-range structure of multicomponent bioactive glasses and melts: An assessment of the performances of shell-model and rigid-ion potentials
A. Tilocca J. Chem. Phys. 2008, 129, 084504
Featured in the September 1, 2008 issue of Virtual Journal of Biological Physics Research
Abstract PDF
Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
36) Exploring the Surface of Bioactive Glasses: Water Adsorption and Reactivity
A. Tilocca and A. N. Cormack J. Phys. Chem. C 2008, 112, 11936
35) Structural effects of phosphorus inclusion in bioactive silicate glasses
A. Tilocca and A. N. Cormack J. Phys. Chem. B 2007, 111, 14256
34) Structure and dynamics of bioactive phosphosilicate glasses and melts from ab initio molecular dynamics simulations
A. Tilocca Phys. Rev. B 2007, 76, 224202
Abstract PDF
Copyright 2007 American Physical Society
33) The formation of nanoscale structures in soluble phosphosilicate glasses for biomedical applications: MD simulations
A. Tilocca, A.N. Cormack and N.H. de Leeuw Faraday Discuss. 2007, 136, 45
32) The structure of bioactive silicate glasses: new insight from molecular dynamics simulations
A. Tilocca, A.N. Cormack and N.H. de Leeuw Chem. Mater. 2007, 19, 95
31) Ab-initio molecular dynamics study of 45S5 bioactive silicate glass
A. Tilocca and N.H. de Leeuw J. Phys. Chem. B 2006, 110, 25810
30) Shell-model molecular dynamics calculations of modified silicate glasses
A. Tilocca, N.H. de Leeuw and A.N. Cormack Phys. Rev. B 2006, 73, 104209
Abstract PDF
Copyright 2006 American Physical Society
29) Structural and electronic properties of modified sodium and soda-lime silicate glasses by Car-Parrinello molecular dynamics
A. Tilocca and N.H. de Leeuw, J. Mater. Chem. 2006, 16, 1950
28) O2 Interaction and Reactivity on a Model Hydroxylated Rutile(110) Surface
A. Tilocca, C. di Valentin and A. Selloni, J. Phys. Chem. B 2005, 109, 20963
27) Mixed dissociated/molecular monolayer of water on the TiO2 (011)-(2x1) surface
T. J. Beck, A. Klust, M. Batzill, Y. Losovyj, U. Diebold, C. di Valentin, A. Tilocca and A. Selloni, Surf. Sci. 2005, 591, L267-L272
26) Adsorption of Water on Reconstructed Rutile TiO2(011)-(2x1): Ti=O Double Bonds and Surface Reactivity
C. di Valentin, A. Tilocca, A. Selloni, T. J. Beck, A. Klust, M. Batzill and U. Diebold, J. Am. Chem. Soc., 2005, 127, 9895-9903
Abstract PDF
25) O2 and vacancy diffusion on rutile(110): pathways and electronic properties
A. Tilocca and A. Selloni, ChemPhysChem, 2005, 8, 1911-1916
24) A Time-Dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles
F. De Angelis, A. Tilocca and A. Selloni, J. Am. Chem. Soc., 2004, 126, 15024
23) Methanol adsorption and reactivity on clean and hydroxylated anatase(101) surfaces
A. Tilocca and A. Selloni, J. Phys. Chem. B, 2004, 8, 19314.
22) Vertical and lateral order in adsorbed water layers on anatase TiO2(101)
A. Tilocca and A. Selloni, Langmuir, 2004, 20 (19), 8379-8384.
21) First-principles string molecular dynamics: An efficient approach for finding chemical reaction pathways
Y. Kanai, A. Tilocca, A. Selloni, and R. Car, J. Chem. Phys., 2004, 121, 3359-3367.
Abstract PDF
Copyright 2004 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
20) Structure and reactivity of water layers on defect-free and defective anatase TiO2(101) surfaces
A. Tilocca and A. Selloni, J. Phys. Chem. B, 2004, 8, 4743-4751.
19) Reaction pathway and free energy barrier for defect-induced water dissociation on the (101) surface of TiO2-anatase
A. Tilocca and A. Selloni, J. Chem. Phys., 2003, 119(14), 7445-7450.
Abstract PDF
Copyright 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
18) On the unusual stability of Maya Blue paint: Molecular Dynamics simulations
E. Fois, A. Gamba and A. Tilocca, Microporous and Mesoporous Materials, 2003, 57/3, 263-272.
17) First-Principles Molecular Dynamics Investigation of the D-amino acid Oxidative Half-reaction Catalyzed by the Flavoenzyme D-amino acid Oxidase
A. Tilocca, A. Gamba, M.A. Vanoni and E. Fois, Biochemistry, 2002, 41, 14111-14121.
16) Detecting fabric defects with a neural network using two kinds of optical patterns
A. Tilocca, P. Borzone, S. Carosio, A. Durante, Textile Res. Journal, 2002, 72(6), 545-550.
15) Structure and dynamics of the flexible triple helix of water inside VPI-5 molecular sieves
E. Fois, A. Gamba, A. Tilocca, J. Phys. Chem. B, 2002, 106, 4806-4812.
14) Computer simulations of ethane sorbed in an aluminophosphate molecular sieve
P. Demontis, J. Gulín González, G. B. Suffritti, A. Tilocca, Studies in Surface Science and Catalysis, 2001, 140, 221-227.
13) Statics and Dynamics of Ethane Molecules in AlPO4-5: A Molecular Dynamics Simulation Study
P. Demontis, J. Gulín González, G. B. Suffritti, A. Tilocca, J. Am. Chem. Soc., 2001, 123, 5069-5074.
12) An effective harmonic potential for aluminophosphate molecular sieves. Application to AlPO4-5
P. Demontis, J. Gulín González, G. B. Suffritti, A. Tilocca, C. de las Pozas, Microporous and Mesoporous Materials, 2001, 42, 103-111.
11) Two- and N-step correlated models for the analysis of MD trajectories of linear molecules in silicalite
P. Demontis, G. B. Suffritti and A. Tilocca, J. Chem. Phys., 2000, 113, 7588-7592.
Abstract PDF Copyright 2000 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
10) Electric field dependent empirical potentials for molecules and crystals. A first application to flexible water molecules adsorbed in zeolites
P. Cicu, P. Demontis, S. Spanu, G. B. Suffritti and A. Tilocca, J. Chem. Phys., 2000, 112, 8267-8278.
Abstract PDF Copyright 2000 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
9) Application of the two-step model to the diffusion of linear diatomic and triatomic molecules in silicalite
P. Demontis, J. Kärger, G. B. Suffritti and A. Tilocca, Phys. Chem. Chem. Phys, 2000, 2, 1455-1463.
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8) Recombination reactions and diffusive properties of diatomic molecules in two different microporous structures: silicalite and ZK4
P. Demontis, G. B. Suffritti and A. Tilocca, J. Phys. Chem. B, 1999, 103, 8141-8152.
7) Molecular Dynamics simulation of an activated transfer reaction in zeolites
P. Demontis, G. B. Suffritti and A. Tilocca, J. Chem. Phys., 1999, 111, 5529-5543.
Abstract PDF Copyright 1999 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
6) Two-step model of molecular diffusion in silicalite
J. Kärger, P. Demontis, G. B. Suffritti and A. Tilocca, J. Chem. Phys. 1999, 110, 1163-1172.
Abstract PDF Copyright 1999 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
5) About the influence of lattice vibrations on the diffusion of methane in a cation-free LTA zeolite
S. Fritzsche, M. Wolfsberg, R. Haberlandt, P. Demontis, G. B. Suffritti, A. Tilocca, Chem. Phys. Lett. 1998, 296, 253-258.
4) A classical molecular dynamics study of recombination reactions in a microporous solid
F. Delogu, P. Demontis, G. B. Suffritti, A. Tilocca, J. Chem. Phys. 1998, 109, 2865-2873.
Abstract PDF Copyright 1998 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
3) Molecular Dynamics studies of chemical processes in zeolites
F. Delogu, P. Demontis, G. B. Suffritti, A. Tilocca, Nuovo Cimento D. Condensed Matter, 1997, 19 (11), 1665.
2) Spectroscopic identification and quantitative analysis of binary mixtures using artificial neural networks
M. L. Ganadu, G. Lubinu, A. Tilocca, S. R. Amendolia, Talanta 1997, 44, 1901.
1) Diffusion and vibrational relaxation of a diatomic molecule in the pore network of a pure silica zeolite: A molecular dynamic study
P. Demontis, G. B. Suffritti, A. Tilocca, J. Chem. Phys. 1996, 105, 5586.
Abstract PDF Copyright 1996 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
PhD Thesis University of Sassari, 2000