[1]  A. Mattoni, A. Filippetti, M. Saba, C. Caddeo, and P. Delugas, “Temperature evolution of methylammonium trihalide vibrations at the atomic scale,” Journal of Physical Chemistry Letters, vol. 7, no. 3, pp. 529–535, 2016. 


[2]  A. Filippetti, P. Delugas, M. Saba, and A. Mattoni, “Entropy-suppressed ferroelectricity in hybrid lead-iodide perovskites,” Journal of Physical Chemistry Letters, vol. 6, no. 24, pp. 4909–4915, 2015. 


[3]  C. Caddeo, V. Calzia, L. Bagolini, M. Lusk, and A. Mattoni, “Pinpoint- ing the cause of platinum tipping on cds nanorods,” Journal of Physical Chemistry C, vol. 119, no. 39, pp. 22663–22668, 2015. 


[4]  S. Bellani, M. Porro, C. Caddeo, M. Saba, P. Miranda, A. Mattoni, G. Lanzani, and M. Antognazza, “The study of polythiophene/water interfaces by sum-frequency generation spectroscopy and molecular dy- namics simulations,” Journal of Materials Chemistry B, vol. 3, no. 31, pp. 6429–6438, 2015. 


[5]  A. Mattoni, A. Filippetti, M. Saba, and P. Delugas, “Methylammonium rotational dynamics in lead halide perovskite by classical molecular dy- namics: The role of temperature,” Journal of Physical Chemistry C, vol. 119, no. 30, pp. 17421–17428, 2015. 


[6]  V. Calzia, R. Piras, A. Ardu, A. Musinu, M. Saba, G. Bongiovanni, and A. Mattoni, “Atomistic modeling of morphology and electronic proper- ties of colloidal ultrathin bi2s3 nanowires,” Journal of Physical Chemistry C, vol. 119, no. 29, pp. 16913–16919, 2015. 


[7]  P. Delugas, A. Filippetti, and A. Mattoni, “Methylammonium fragmen- tation in amines as source of localized trap levels and the healing role of cl in hybrid lead-iodide perovskites,” Physical Review B - Condensed Matter and Materials Physics, vol. 92, no. 4, 2015. 


[8]  E. Javon, M. Gaceur, W. Dachraoui, O. Margeat, J. Ackermann, M. Saba, P. Delugas, A. Mattoni, S. Bals, and G. Van Tendeloo, “Com- peting forces in the self-assembly of coupled zno nanopyramids,” ACS Nano, vol. 9, no. 4, pp. 3685–3694, 2015. 
2 


[9]  C. Caddeo, D. Fazzi, M. Caironi, and A. Mattoni, “Atomistic simulations of p(ndi2od-t2) morphologies: From single chain to condensed phases,” Journal of Physical Chemistry B, vol. 118, no. 43, pp. 12556–12565, 2014. 


[10]  A. Filippetti, P. Delugas, and A. Mattoni, “Radiative recombination and photoconversion of methylammonium lead iodide perovskite by first principles: Properties of an inorganic semiconductor within a hybrid body,” Journal of Physical Chemistry C, vol. 118, no. 43, pp. 24843– 24853, 2014. 


[11]  R. Cardia, G. Malloci, A. Mattoni, and G. Cappellini, “Effects of tips- functionalization and perhalogenation on the electronic, optical, and transport properties of angular and compact dibenzochrysene,” Journal of Physical Chemistry A, vol. 118, no. 28, pp. 5170–5177, 2014. 


[12]  M. Aresti, M. Saba, R. Piras, D. Marongiu, G. Mula, F. Quochi, A. Mura, C. Cannas, M. Mureddu, A. Ardu, G. Ennas, V. Calzia, A. Mattoni, A. Musinu, and G. Bongiovanni, “Colloidal bi2s3 nanocrys- tals: Quantum size effects and midgap states,” Advanced Functional Materials, vol. 24, no. 22, pp. 3341–3350, 2014. 


[13]  G. Malloci, A. Petrozza, and A. Mattoni, “Atomistic simulations of thiol-terminated modifiers for hybrid photovoltaic interfaces,” Thin Solid Films, vol. 560, pp. 34–38, 2014. 


[14]  A. Filippetti and A. Mattoni, “Hybrid perovskites for photovoltaics: In- sights from first principles,” Physical Review B - Condensed Matter and Materials Physics, vol. 89, no. 12, 2014. 


[15]  M. Saba and A. Mattoni, “Effect of thermodynamics and curvature on the crystallinity of p3ht thin films on zno: Insights from atomistic simu- lations,” Journal of Physical Chemistry C, vol. 118, no. 9, pp. 4687–4694, 2014. 


[16]  G. Fugallo and A. Mattoni, “Thermally induced recrystallization of tex- tured hydrogenated nanocrystalline silicon,” Physical Review B - Con- densed Matter and Materials Physics, vol. 89, no. 4, 2014. 


[17]  G. Mattioli, S. Dkhil, M. Saba, G. Malloci, C. Melis, P. Alippi, F. Fil- ippone, P. Giannozzi, A. Thakur, M. Gaceur, O. Margeat, A. Diallo, 
3 


C. Videlot-Ackermann, J. Ackermann, A. Bonapasta, and A. Mattoni, “Interfacial engineering of p3ht/zno hybrid solar cells using phthalocya- nines: A joint theoretical and experimental investigation,” Advanced Energy Materials, vol. 4, no. 12, 2014.

[18]  L. Bagolini, A. Mattoni, R. Collins, and M. Lusk, “Carrier localization in nanocrystalline silicon,” Journal of Physical Chemistry C, vol. 118, no. 25, pp. 13417–13423, 2014. 


[19]  R. Piras, M. Aresti, M. Saba, D. Marongiu, G. Mula, F. Quochi, A. Mura, C. Cannas, M. Mureddu, A. Ardu, G. Ennas, V. Calzia, A. Mattoni, A. Musinu, and G. Bongiovanni, “Colloidal synthesis and characterization of bi2s3 nanoparticles for photovoltaic applications,” Journal of Physics: Conference Series, vol. 566, no. 1, 2014. 


[20]  V. Calzia, G. Malloci, G. Bongiovanni, and A. Mattoni, “Electronic prop- erties and quantum confinement in bi2s 3 ribbon-like nanostructures,” Journal of Physical Chemistry C, vol. 117, no. 42, pp. 21923–21929, 2013. 


[21]  C. Caddeo and A. Mattoni, “Atomistic investigation of the solubility of 3-alkylthiophene polymers in tetrahydrofuran solvent,” Macromolecules, vol. 46, no. 19, pp. 8003–8008, 2013. 


[22]  G. Malloci, G. Cappellini, G. Mulas, and A. Mattoni, “A (time- dependent) density functional theory study of the optoelectronic prop- erties of bis-triisopropylsilylethynyl-functionalized acenes,” Thin Solid Films, vol. 543, pp. 32–34, 2013. 


[23]  G. Malloci, M. Binda, A. Petrozza, and A. Mattoni, “Role of molec- ular thermodynamical processes at functionalized polymer/metaloxide interfaces for photovoltaics,” Journal of Physical Chemistry C, vol. 117, no. 27, pp. 13894–13901, 2013. 


[24]  C. Caddeo, G. Malloci, F. De Angelis, L. Colombo, and A. Mattoni, “Op- toelectronic properties of (zno) 60 isomers,” Physical Chemistry Chem- ical Physics, vol. 14, no. 41, pp. 14293–14298, 2012. 


[25]  E. Canesi, M. Binda, A. Abate, S. Guarnera, L. Moretti, V. D’Innocenzo, R. Sai Santosh Kumar, C. Bertarelli, A. Abrusci, 
4 


H. Snaith, A. Calloni, A. Brambilla, F. Ciccacci, S. Aghion, F. Moia, R. Ferragut, C. Melis, G. Malloci, A. Mattoni, G. Lanzani, and A. Petrozza, “The effect of selective interactions at the interface of polymer-oxide hybrid solar cells,” Energy and Environmental Science, vol. 5, no. 10, pp. 9068–9076, 2012.

[26]  G. Mattioli, C. Melis, G. Malloci, F. Filippone, P. Alippi, P. Gian- nozzi, A. Mattoni, and A. Amore Bonapasta, “Zinc oxide-zinc phthalo- cyanine interface for hybrid solar cells,” Journal of Physical Chemistry C, vol. 116, no. 29, pp. 15439–15448, 2012. 


[27]  M. Saba, V. Calzia, C. Melis, L. Colombo, and A. Mattoni, “Atomistic investigation of the solid-liquid interface between the crystalline zinc ox- ide surface and the liquid tetrahydrofuran solvent,” Journal of Physical Chemistry C, vol. 116, no. 23, pp. 12644–12648, 2012. 


[28]  G. Malloci, L. Chiodo, A. Rubio, and A. Mattoni, “Structural and opto- electronic properties of unsaturated zno and zns nanoclusters,” Journal of Physical Chemistry C, vol. 116, no. 15, pp. 8741–8746, 2012. 


[29]  C. Caddeo, G. Malloci, G.-M. Rignanese, L. Colombo, and A. Mat- toni, “Electronic properties of hybrid zinc oxide-oligothiophene nanos- tructures,” Journal of Physical Chemistry C, vol. 116, no. 14, pp. 8174– 8180, 2012. 


[30]  C. Melis, P. Raiteri, L. Colombo, and A. Mattoni, “Self-assembling of zinc phthalocyanines on zno (10 ̄10) surface through multiple time scales,” ACS Nano, vol. 5, no. 12, pp. 9639–9647, 2011. 


[31]  C. Melis, L. Colombo, and A. Mattoni, “Adhesion and diffusion of zinc- phthalocyanines on the zno (10 ̄10) surface,” Journal of Physical Chem- istry C, vol. 115, no. 37, pp. 18208–18212, 2011. 


[32]  C. Caddeo, R. Dessí, C. Melis, L. Colombo, and A. Mattoni, “Poly(3- hexylthiophene) adhesion on zinc oxide nanoneedles,” Journal of Phys- ical Chemistry C, vol. 115, no. 34, pp. 16833–16837, 2011. 


[33]  G. Malloci, G. Cappellini, G. Mulas, and A. Mattoni, “Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study,” Chemical Physics, vol. 384, no. 1-3, pp. 19–27, 2011. 
5 


[34]  M. Saba, C. Melis, L. Colombo, G. Malloci, and A. Mattoni, “Poly- mer crystallinity and transport properties at the poly(3- hexylthio- phene)/zinc oxide interface,” Journal of Physical Chemistry C, vol. 115, no. 19, pp. 9651–9655, 2011. 


[35]  C. Melis, L. Colombo, and A. Mattoni, “Self-assembling of poly(3- hexylthiophene),” Journal of Physical Chemistry C, vol. 115, no. 2, pp. 576–581, 2011. 


[36]  C. Caddeo, C. Melis, L. Colombo, and A. Mattoni, “Understanding the helical wrapping of poly(3-hexylthiophene) on carbon nanotubes,” Jour- nal of Physical Chemistry C, vol. 114, no. 49, pp. 21109–21113, 2010. 


[37]  S. Giordano, A. Mattoni, and L. Colombo, “Brittle fracture: From elas- ticity theory to atomistic simulations,” Reviews in Computational Chem- istry, vol. 27, no. 1, pp. 1–83, 2010. 


[38]  L. Bagolini, A. Mattoni, G. Fugallo, L. Colombo, E. Poliani, S. San- guinetti, and E. Grilli, “Quantum confinement by an order-disorder boundary in nanocrystalline silicon,” Physical Review Letters, vol. 104, no. 17, 2010. 


[39]  C. Melis, A. Mattoni, and L. Colombo, “Atomistic investigation of poly(3-hexylthiophene) adhesion on nanostructured titania,” Journal of Physical Chemistry C, vol. 114, no. 8, pp. 3401–3406, 2010. 


[40]  A. Mattoni, L. Ferraro, and L. Colombo, “Calculation of the local op- toelectronic properties of nanostructured silicon,” Physical Review B - Condensed Matter and Materials Physics, vol. 79, no. 24, 2009. 


[41]  L. Bagolini, A. Mattoni, and L. Colombo, “Electronic localization and optical absorption in embedded silicon nanograins,” Applied Physics Let- ters, vol. 94, no. 5, 2009. 


[42]  A. Mattoni and L. Colombo, “Crystallization kinetics of mixed amorphous-crystalline nanosystems,” Physical Review B - Condensed Matter and Materials Physics, vol. 78, no. 7, 2008. 


[43]  N. Pugno, A. Carpinteri, M. Ippolito, A. Mattoni, and L. Colombo, “Atomistic fracture: Qfm vs. md,” Engineering Fracture Mechanics, vol. 75, no. 7, pp. 1794–1803, 2008. 
6 


[44]  A. Mattoni, M. Ippolito, and L. Colombo, “Atomistic modeling of brit- tleness in covalent materials,” Physical Review B - Condensed Matter and Materials Physics, vol. 76, no. 22, 2007. 


[45]  M. Ippolito, A. Mattoni, N. Pugno, and L. Colombo, “Failure strength of brittle materials containing nanovoids,” Physical Review B - Condensed Matter and Materials Physics, vol. 75, no. 22, 2007. 


[46]  S. Pizzini, M. Acciarri, S. Binetti, D. Cavalcoli, A. Cavallini, D. Chrastina, L. Colombo, E. Grilli, G. Isella, M. Lancin, A. Le Donne, A. Mattoni, K. Peter, B. Pichaud, E. Poliani, M. Rossi, S. Sanguinetti, M. Texier, and H. von Känel, “Nanocrystalline silicon films as multifunc- tional material for optoelectronic and photovoltaic applications,” Ma- terials Science and Engineering B: Solid-State Materials for Advanced Technology, vol. 134, no. 2-3 SPEC. ISS., pp. 118–124, 2006. 


[47]  J. Weaver, J. Rannou, M. Mattoni, and F. Zok, “Interface properties in a porous-matrix oxide composite,” Journal of the American Ceramic Society, vol. 89, no. 9, pp. 2869–2873, 2006. 


[48]  G. Bisognin, D. De Salvador, E. Napolitani, A. Carnera, E. Bruno, S. Mirabella, F. Priolo, and A. Mattoni, “Lattice strain induced by boron clusters in crystalline silicon,” Semiconductor Science and Technology, vol. 21, no. 6, pp. L41–L44, 2006. 


[49]  M. Ippolito, A. Mattoni, L. Colombo, and N. Pugno, “Role of lattice discreteness on brittle fracture: Atomistic simulations versus analytical models,” Physical Review B - Condensed Matter and Materials Physics, vol. 73, no. 10, 2006. 


[50]  M. Ippolito, G. Fugallo, A. Mattoni, L. Colombo, and F. Cleri, “Fracture in brittle materials: The atomic-scale viewpoint,” Strength, Fracture and Complexity, vol. 3, no. 2-4, pp. 89–102, 2005. 


[51]  M. Cogoni, A. Mattoni, B. Uberuaga, A. Voter, and L. Colombo, “Atom- istic study of the dissolution of small boron interstitial clusters in c-si,” Applied Physics Letters, vol. 87, no. 19, pp. 1–3, 2005. 


[52]  M. Ippolito, A. Mattoni, L. Colombo, and F. Cleri, “Fracture tough- ness of nanostructured silicon carbide,” Applied Physics Letters, vol. 87, no. 14, pp. 1–3, 2005. 
7 


[53]  A. Mattoni, L. Colombo, and F. Cleri, “Atomic scale origin of crack resistance in brittle fracture,” Physical Review Letters, vol. 95, no. 11, 2005. 


[54]  S. Meloni, M. Rosati, A. Federico, L. Ferraro, A. Mattoni, and L. Colombo, “Computational materials science application programming interface (cmsapi): A tool for developing applications for atomistic simu- lations,” Computer Physics Communications, vol. 169, no. 1-3, pp. 462– 466, 2005. 


[55]  A. Mattoni, L. Colombo, and F. Cleri, “Crack-tip stress shielding by a hard fiber in β-sic: An atomistic study,” Computer Physics Communi- cations, vol. 169, no. 1-3, pp. 40–43, 2005. 


[56]  A. Mattoni, L. Colombo, and F. Cleri, “Atomistic study of the inter- action between a microcrack and a hard inclusion in β-sic,” Physical Review B - Condensed Matter and Materials Physics, vol. 70, no. 9, pp. 094108–1–094108–10, 2004. 


[57]  M. Salvador, J. Perlado, A. Mattoni, F. Bernardini, and L. Colombo, “Defect energetics of β-sic using a new tight-binding molecular dynamics model,” Journal of Nuclear Materials, vol. 329-333, no. 1-3 PART B, pp. 1219–1222, 2004. 


[58]  A. Mattoni, L. Colombo, S. Meloni, A. Federico, and M. Rosati, “Boron ripening in amorphous silicon by large scale molecular dynamics simu- lations,” Computational Materials Science, vol. 30, no. 1-2 SPEC ISS., pp. 143–149, 2004. 


[59]  F. Bernardini, A. Mattoni, and L. Colombo, “Energetics of native point defects in cubic silicon carbide,” European Physical Journal B, vol. 38, no. 3, pp. 437–444, 2004. 


[60]  A. Mattoni and L. Colombo, “Boron ripening during solid-phase epi- taxy of amorphous silicon,” Physical Review B - Condensed Matter and Materials Physics, vol. 69, no. 4, pp. 452041–452048, 2004. 


[61]  A. Mattoni and L. Colombo, “On the solid-phase epitaxy of the a-si:b/c- si interface,” Europhysics Letters, vol. 62, no. 6, pp. 862–868, 2003. 
8 


[62]  A. Mattoni, F. Bernardini, and L. Colombo, “Self-interstitial trapping by carbon complexes in crystalline silicon,” Physical Review B - Condensed Matter and Materials Physics, vol. 66, no. 19, pp. 1952141–1952146, 2002. 


[63]  A. Saber, S. Lo Russo, G. Mattei, and A. Mattoni, “Ferromagnetic tran- sitions of a spin-one ising film in a surface and bulk transverse fields,” Journal of Magnetism and Magnetic Materials, vol. 251, no. 2, pp. 129– 137, 2002. 


[64]  A. Mattoni, M. Bagagiolo, and A. Saber, “Phase transitions in a two component spin-one ising ferromagnetic superlattice,” Chinese Journal of Physics, vol. 40, no. 3, pp. 296–306, 2002. 


[65]  S. Mirabella, A. Coati, D. De Salvador, E. Napolitani, A. Mattoni, G. Bisognin, M. Berti, A. Carnera, A. Drigo, S. Scalese, S. Pulvirenti, A. Terrasi, and F. Priolo, “Interaction between self-interstitials and sub- stitutional c in silicon: Interstitial trapping and c clustering mechanism,” Physical Review B - Condensed Matter and Materials Physics, vol. 65, no. 4, pp. 452091–4520912, 2002. 


[66]  G. Grignani, A. Mattoni, P. Sodano, and A. Trombettoni, “Mean-field theory for josephson junction arrays with charge frustration,” Physical Review B - Condensed Matter and Materials Physics, vol. 61, no. 17, pp. 11676–11688, 2000.