LIST OF PUBLICATIONS: Antonio Tilocca
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)
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
63) Probing the fate of interstitial water in bulk bioactive glass by ab initio simulations
E. Berardo, M. Corno, A. N. Cormack, P. Ugliengo, A. Tilocca*, RSC Advances, 2014, 4, 36425
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, J. Ferreira*, Acta Biomaterialia, 2014, 10, 3264
61) Current challenges in atomistic simulations of glasses for biomedical applications (Perspective)
A. Tilocca*, Phys. Chem. Chem. Phys., 2014, 16, 3874
Highlighted as Hot Paper by the Royal Society of Chemistry publisher
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, and M. Eden*, J. Phys. Chem. B, 2014, 118, 833
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
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
57) Structural role of zinc in biodegradation of alkali-free bioactive glasses
A. Goel*, S. Kapoor, A. Tilocca, R. R. Rajagopal, J. M. F. Ferreira, J. Mater. Chem. B 2013, 1, 3073
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
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
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
53) Structure and biological activity of glasses and ceramics
A. N. Cormack* and A. Tilocca*, Phil. Trans. R. Soc. A 2012, 370, 1271-1280
52) Molecular Dynamics methods for modeling complex interactions in biomaterials
A. Tilocca*, chapter 18 in Nanotechnology in Regenerative Medicine: Methods and Protocols, Methods in
Molecular Biology, vol. 811, pp 285-301, Humana Press, Springer, USA, 2012
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
50) Molecular Dynamics Simulations of a Bioactive Glass Nanoparticle
A. Tilocca*, J. Mater. Chem. 2011, 21, 12660
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
[Featured on the journal cover and in the top-ten articles published in 2011]
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, 2038
47) Sodium migration pathways in multicomponent silicate glasses: Car-Parrinello Molecular Dynamics
simulations
A. Tilocca*, J. Chem. Phys., 2010, 133, 014701
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
45) Feature Article: Models of structure, dynamics and reactivity of bioglasses: a review
A. Tilocca*, J. Mater. Chem., 2010, 20, 6848-6858
[Featured on the journal cover]
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
43) Surface signatures of bioactivity: MD simulations of 45S and 65S silicate glasses
A. Tilocca* and A.N. Cormack, Langmuir, 2010, 26, 545
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
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
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
[One of the top-ten articles published in PRSA in 2009]
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
[Selected for the September 1, 2008 issue of Virtual Journal of Biological Physics Research]
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
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, A.N. Cormack, Phys. Rev. B 2006, 73, 104209
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. Lett. 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
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
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 TiO 2anatase
A. Tilocca* and A. Selloni, J. Chem. Phys., 2003, 119, 7445-7450
18) On the unusual stability of Maya Blue paint: Molecular Dynamics simulations
E. Fois, A. Gamba and A. Tilocca*, Microp. Mesop. Mater., 2003, 57, 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, Text. Res. J., 2002, 72, 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. Gulin Gonzalez, G. B. Suffritti, A. Tilocca, Stud. Surf. Sci. Catal., 2001, 140, 221-227
13) Statics and Dynamics of Ethane Molecules in AlPO4-5: A Molecular Dynamics Simulation Study
P. Demontis*, J. Gulin Gonzalez, 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. Gulin Gonzalez, G. B. Suffritti*, A. Tilocca, C. de las Pozas, Microp. Mesop. Mater., 2001, 42, 103
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
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
9) Application of the two-step model to the diffusion of linear diatomic and triatomic molecules in silicalite
P. Demontis*, J. Karger, G. B. Suffritti and A. Tilocca, Phys. Chem. Chem. Phys., 2000, 2, 1455-1463
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
6) Two-step model of molecular diffusion in silicalite
J. Karger, P. Demontis*, G. B. Suffritti and A. Tilocca, J. Chem.Phys. 1999, 110, 1163-1172
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
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
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, 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 dynamics study
P. Demontis*, G. B. Suffritti, A. Tilocca, J. Chem. Phys. 1996, 105, 5586
Research and Technical Reports
1) Reti Neurali applicate al riconoscimento di difetti sul tessuto greggio [translation: Neural Networks applied to
defect recognition in fabrics]
A. Tilocca, Como Tessile di Qualita, 2001, 2, 42
2) New insight into the stability of Maya Blue paint from computer simulations
A. Tilocca, A. Gamba and E. Fois, Science and Supercomputing at Cineca, 2003 Report
3) The fundamental guest-host interactions in Maya Blue pigments: DFT-CPMD calculations
A. Tilocca and E. Fois, Science and Supercomputing in Europe, 2008 Report, 170
4) CPMD simulations of modifier ion migration in bioactive glasses
A. Tilocca, HPCx Capability Computing, 2009, 13, 15