Recent Publications


  1. R. Zhang, L. Bursi, J. D. Cox, Y. Cui, C. M. Krauter, A. Alabastri, A. Manjavacas, A. Calzolari, S. Corni, E. Molinari, E. A. Carter, F. J. García de Abajo, H. Zhang, and P. Nordlander, "How to Identify Plasmons from the Optical Response of Nanostructures", ACS Nano 11, 7321 (2017).
  2. T. Virgili, A. Calzolari, I. Suárez López, A. Ruini, A. Catellani, B. Vercelli, F. Tassone, "Hybridized Electronic States between CdSe Nanoparticles and Conjugated Organic Ligands: a Theoretical and Ultrafast Photo-Excited Carrier Dynamics Study", Nano Res. (2017), in press.
  3. L. Cigarini, A. Ruini, A. Catellani, and A. Calzolari, "Thermoelectric figure of merit of polymeric systems for low-power generators", J. Phys. D: Appl. Phys. 50, 395502 (2017).
  4. A. Catellani and A. Calzolari, "Codoping and interstitial deactivation in the control of amphoteric Li dopant in ZnO for the realization of p-type TCOs", in "Advances in Transparent Conducting Materials" special issue in Materials 10, 332 (2017).
  5. A. R. Supka, T. E. Lyons, L. Liyanage, P. D’Amico, R. A. R. Al Orabi, S. Mahatara, P. Gopal, C. Toher, D. Ceresoli, A. Calzolari, S. Curtarolo, Marco Buongiorno Nardelli, and Marco Fornari, "AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians", Comput. Mater. Sci. 136, 76 (2017).
  6. A. Catellani and A. Calzolari, "Plasmonic properties of refractory titanium nitride", Phys. Rev. B 95, 115145 (2017).
  7. A. Calzolari and A. Catellani, "Doping, co-doping, and defect effects on the plasmonic activity of ZnO-based transparent conductive oxides", Proc. SPIE "Oxide-based Materials and Devices VIII", doi:10.1117/12.2250736 (2017).
  8. A. Calzolari, G. Cicero, and A. Catellani, "Ab initio simulations of semiconductor surfaces and interfaces", in "Springer Handbook of Surface Science", Ed. M. Rocca, T. Rahman, L. Vattuone, Springer (2017).


  1. P. D’Amico, L. Agapito, A. Catellani, A. Ruini, S. Curtarolo, M. Fornari, M. Bongiorno Nardelli, and A. Calzolari, "Accurate ab initio tight-binding Hamiltonians: effective tools for electronic transport and optical spectroscopy from first principles", Phys. Rev. B 94, 165166 (2016).
  2. I. Timrov, M. Micciarelli, M. Rosa, A. Calzolari, and Stefano Baroni, "Multi-model approach to the optical properties of molecular dyes in solution", J. Chem. Theo. Comput. 12, 4423 (2016).
  3. R. Kakavandi, A. Calzolari, Y. B. Borozdina, P. Ravat, T. Chassé, Martin Baumgarten, and M. B. Casu, "Unraveling the Mark of Surface Defects on a Spinterface: the Nitronyl Nitroxide/TiO2(110) interface", Nano Research 9, 3515 (2016).
  4. F. Ciccullo, A. Calzolari, I. Píš, S.-A. Savu, M. Krieg, H. F. Bettinger, E. Magnano, T. Chassé, and M. B. Casu, "A quasi-free standing single layer of a B3N3 doped nanographene molecule deposited on Au(111) single crystals", J. Phys. Chem. C 120, 17645 (2016).
  5. L. Persano, A. Catellani, C. Dagdeviren, Y. Ma, X. Guo, Y. Huang, A. Calzolari, and D. Pisignano, "Shear piezoelectricity in poly(vinylidenefluoride-co-trifluoroethylene): full piezotensor coefficients by molecular modeling, biaxial transverse response, and use in suspended energy-harvesting nanostructure", Adv. Mater. 28, 7633 (2016).
  6. O. Baseggio, M. De Vetta, G. Fronzoni, M. Stener, L. Sementa, A. Fortunelli, and A. Calzolari, "Photoabsorption of Icosahedral Noble Metal Clusters: An Efficient TDDFT Approach to Large-Scale Systems", J. Phys. Chem. C 120, 12773 (2016).
  7. F. Fabbri, L. Nasi, P. Fedeli, P. Ferro, G. Salviati, R. Mosca, A. Calzolari and A. Catellani, "S-induced modi cations of the optoelectronic properties of ZnO mesoporous nano belts", Sci. Rep. 6, 27948 (2016).
  8. E. Wimmer, E. Celasco, L. Vattuone, L. Savio, A. Tejeda, M. Sillye, M. D'angelo, F. Sirotti, M. Rocca, A. Catellani, G. Galli, L. Douillard, F. Semond, V. Yu. Aristov, P. Soukiassian, "Comment on “Adsorption of hydrogen and hydrocarbon molecules on SiC(001)” by Pollmann et al.", Surf. Sci. 644, L170 (2016).
  9. L. Bursi, A. Calzolari, S. Corni and E. Molinari, "Quantifying the plasmonic character of optical excitations in nanostructures from first principles", ACS Photonics 3, 520 (2016).


  1. A. Aliano, G. C. Cicero, and A. Catellani, "Origin of the Accumulation Layer at the InN/a-In2O3 Interface", ACS Appl. Mater. Int. 7, 5415 (2015).
  2. A. Calzolari, "Sensitization of ZnO Surface Through Cyanidin Functionalization", J. Self Assemb. Mol. El. 3, 1 (2015).
  3. F. C. D. A. Lima, A. Calzolari, H. M. Petrilli, and M. J. Caldas, "Robustness of DFT Predictions of the Charge Transfer Mechanism for Self-Assembled Monolayers Modified with Ferrocene on Au(111)", J. Self Assemb. Mol. El. 3, 13 (2015).
  4. V. Mugnaini, A. Calzolari, R. Ovsyannikov, A. Vollmer, M. Gonidec, I. Alcon, J. Veciana, and M. Pedio, "Looking Inside the Perchlorinated Trityl Radical/Metal Spinterface through Spectroscopy", J. Phys. Chem. Lett. 6, 2101 (2015).
  5. X. Ge, I. Timrov, S. Binnie, A. Biancardi, A. Calzolari, and S. Baroni, "Accurate and Inexpensive Prediction of the Color Optical Properties of Anthocyanins in Solution", J. Phys. Chem. A 119, 3816 (2015).
  6. X. Ge, A. Calzolari, and S. Baroni, "Optical properties of anthocyanins in the gas phase", Chem. Phys. Lett. 618, 24 (2015).
  7. A. Catellani, A. Ruini, and A. Calzolari, "Optoelectronic properties and color chemistry of native point defects in Al: ZnO transparent conductive oxide", J. Mater. Chem. C 3, 8419 (2015).
  8. A. Catellani, A. Ruini, M. Bongiorno Nardelli, and A. Calzolari, "Unconventional co-existence of plasmon and thermoelectric activity in In: ZnO nanowire", RSC Adv. 5, 44865 (2015).


  1. K. K. Korir, A. Catellani, and G. C. Cicero, "Ethanol Gas Sensing Mechanism in ZnO Nanowires: An ab Initio Study", J. Chem. Phys. C 118, 24533 (2014).
  2. L. Bursi, A. Calzolari, S. Corni, and E. Molinari, "Light-induced field enhancement in nanoscale systems from first-principles: the case of polyacenes", ACS Photonics 1, 1049 (2014).
  3. F.C.D.A. Lima, A. Calzolari, M. J Caldas, R. M. Iost, F. N. Crespilho, and H. M. Petrilli, "Electronic Structure of Self-Assembled Monolayers Modified with Ferrocene on a Gold Surface: Evidence of Electron Tunneling", J. Phys. Chem. C 118, 23111 (2014).
  4. A. Calzolari, A. Ruini, and A. Catellani. "Transparent conductive oxides as near-IR plasmonic materials: the case of Al-doped ZnO derivatives", ACS Photonics 1, 703 (2014).
  5. F. Fabbri, M.Villani, A. Catellani, A. Calzolari, G. Cicero, D. Calestani, G. Calestani, A. Zappettini, B. Dierre, T. Sekiguchi, and G. Salivate, "Zn vacancy induced green luminescence on non-polar surfaces in ZnO nanostructure", Sci. Rep. 4, 5158 (2014).
  6. R. Dong, A. Calzolari, R. Di Felice, A. El-Shafei, M. Hussain, M. Bongiorno Nardelli, "Optical enhancement in heteroleptic Ru (II) polypyridyl complexes using electron-donor ancillary ligands", J. Phys. Chem. C 118, 8747 (2014).
  7. G.F. Arnaud, V. De Renzi, U. del Pennino, R. Biagi, V. Corradini, A. Calzolari, A. Ruini, and A. Catellani, "Nitrocatechol/ZnO interface: The role of dipole in a dye/metal-oxide model system", J. Phys. Chem C 118, 3910 (2014).
  8. A. Catellani, A. Calzolari, and A. Ruini, "Effect of ultrathin gold on the Ohmic-to-Schottky transition in Al/ZnO contacts: A first-principles investigation", J. Appl. Phys. 115, 043711 (2014).


  1. K. K. Korir, G. C. Cicero, and A. Catellani, "Piezoelectric properties of zinc oxide nanowires: an ab initio study", Nanotechnology 115, 475401 (2013).
  2. A. Calzolari, B. Vercelli, A. Ruini, T. Virgili, and M. Pasini, "Fluorine-Induced Enhancement of the Oxidation Stability and Deep-Blue Optical Activity in Conductive Polyfluorene Derivatives", J. Phys. Chem. C 117, 26760 (2013).
  3. A. Calzolari and M. Buongiorno Nardelli, "Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach", Sci. Rep. 3, 2999 (2013).
  4. L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, "Effective and accurate representation of extended Bloch states on finite Hilbert spaces", Phys. Rev. B 88, 165127 (2013).
  5. A. Catellani, A. Ruini, G. Cicero, and A. Calzolari, "First principles description of the electronic properties of doped ZnO", phys. st. sol. b 250, 2106 (2013).
  6. P. Gargiani, G. Rossi, R. Biagi, V. Corradini, M. Pedio, S. Fortuna, A. Calzolari, S. Fabris, J. C. Cezar, N. B. Brookes, and M. G. Betti, "Spin and orbital configuration of metal phthalocyanine chains assembled on the Au (110) surface", Phys. Rev. B 87, 165407 (2013).
  7. A. Pronschinske, Y. Chen, G. F. Lewis, D. A. Shultz, A. Calzolari, M. Buongiorno Nardelli, and D. B. Dougherty, “Modification of Molecular Spin Crossover in Ultra-Thin Films”, Nano Lett. 13, 1429 (2013).
  8. T. Virgili, A. Calzolari, I. Suárez-López, B. Vercelli, G. Zotti, A. Catellani, A. Ruini, and F. Tassone, "Charge separation in the hybrid CdSe nanocrystal-PSSH interface: role of the ligands studied by ultrafast spectroscopy and density functional theory", J. Phys. Chem. B 117, 5969 (2013).
  9. A. Calzolari, M. Bazzani, and A. Catellani, "Dipolar and charge transfer effects on the atomic stabilization of ZnO polar surfaces", Surf. Sci. 607, 181 (2013).
  10. A. Pronschinske, R. C. Bruce, G. Lewis, Y. Chen, A. Calzolari, M. Bongiorno Nardelli, D. A Shultz, W. You, and D. B. Dougherty, "Iron (II) spin crossover films on Au (111): scanning probe microscopy and photoelectron spectroscopy", Chem. Comm. 49, 10446 (2013).


  1. G. Bertoni, V. Grillo, R. Brescia, X. Ke, S. Bals, A. Catellani, H. Li, and L. Manna, "Direct Determination of Polarity, Faceting, and Core Location in Colloidal Core/Shell Wurtzite Semiconductor Nanocrystals", ACS Nano 6, 6453 (2012).
  2. A. Calzolari, T. Jayasekera, K.W. Kim, and M. Buongiorno Nardelli, "Ab initio thermal transport properties of nanostructures from density functional perturbation theory", J. Phys. Cond. Matter. 24, 492204 (2012).
  3. A. Calzolari, Y. Chen, G.F. Lewis, D. B. Dougherty, D. Shultz, and M. Buongiorno Nardelli, "Complex Materials for Molecular Spintronics Applications: Cobalt bis(dioxolene) Valence Tautomers, from Molecules to Polymers", J. Phys. Chem. B 116, 13141 (2012).
  4. A. Calzolari, M. Bazzani and A. Catellani, "Dipolar and charge transfer effects on the atomic stabilization of ZnO polar surfaces", Surf. Sci. 607, 181 (2013).
  5. G. Givaja, O. Castillo, E. Mateo, A. Gallego, C.J. Gómez-García, A. Calzolari, R. di Felice, and F. Zamora "Electrical Behaviour of Heterobimetallic MM´X-Chain Polymers PtM(EtCS2)4I (M = Ni, Pd)", Chem. Eur. J. 18, 15476 (2012).
  6. R. Mao, B. D. Kong, K. W. Kim, T. Jayasekera, A. Calzolari, and M. Buongiorno Nardelli, "Phonon Engineering in Nanostructures: Controlling Interfacial Thermal Resistance in Graphene/Dielectric Systems", Appl. Phys. Lett. 101, 113111 (2012).
  7. A. Calzolari, A. Ruini, and A. Catellani, "Surface effects on catecholic chemistry at hexagonal substrates: structural and electronic properties", J. Phys. Chem. C 116, 17158 (2012).
  8. M. G. Betti, P. Gargiani, C. Mariani, S. Turchini, N. Zema, S. Fortuna, A. Calzolari, and S. Fabris, "Formation of hybrid electronic states in FePc chains mediated by the Au(110) surface", J Phys. Chem. C 116, 8657 (2012).
  9. S. Fortuna, P. Gargiani, M.G. Betti, C. Mariani, A. Calzolari, S. Modesti and S. Fabris, "Molecule-driven substrate reconstruction in the two-dimensional self-organization of Fe-phthalocyanines on Au(110)", J. Phys. Chem. C 116, 6251 (2012).
  10. A. Catellani and A. Calzolari, "Functionalization of SiC(110) surfaces via porphyrin adsorption: ab initio results", J. Phys. Chem. C 116, 886 (2012).


  1. O.B. Malcioglu, A. Calzolari, R. Gebauer, D. Varsano and S. Baroni, "Dielectric and thermal effects on the optical properties of natural dyes: a case study on solvated cyanin", J. Am. Chem. Soc. 133, 15425 (2011).
  2. G. Cicero, A. Calzolari, S. Corni, and A. Catellani, "Anomalous wetting layer at the Au(111) surface", J. Phys. Chem. Lett. 2, 2582 (2011).
  3. A. Aliano, A. Catellani, and G. C. Cicero, "Adatom kinetics on nonpolar InN surfaces: Implications for one-dimensional nanostructure growth", Appl. Phys. Lett. 99, 193106 (2011).
  4. A. Calzolari, A. Ruini, and A. Catellani, "Anchor group versus conjugation: towards the gap-state engineering of functionalized ZnO(10-10) surface for optoelectronic applications", J. Am. Chem. Soc. 133, 5893 (2011).
  5. M. Bazzani, A. Neroni, A. Calzolari, and A. Catellani, "Optoelectronic properties of Al:ZnO: Critical dosage for an optimal transparent conductive oxide", Appl. Phys. Lett. 98, 121907 (2011).
  6. M. Fanetti, A. Calzolari, P. Vilmercati, C. Castellarin-Cudia, P. Borghetti, G. Di Santo, L. Floreano, A. Verdini, A. Cossaro, I. Vobornik, E. Annese, F. Bondino, S. Fabris and A. Goldoni, "The structure and the molecule-substrate interaction in a Co-octaethyl Porphyrin monolayer on the Ag(110) surface", J. Phys. Chem. C 115, 11560 (2011).


  1. A. Terentjevs, A. Catellani, D. Prendergast, and G. Cicero, "Importance of on-site corrections to the electronic and structural properties of InN in crystalline solid, nonpolar surface, and nanowire forms", Phys. Rev. B 82, 165307 (2010).
  2. A. Terentjevs, A. Catellani, and G. Cicero, "Nitrogen vacancies at InN (1100) surfaces: A theoretical study", Appl. Phys. Lett. 96, 171901 (2010).
  3. A. Calzolari, A. Ruini, C. Cavazzoni, and M. J. Caldas, "Substitutional impurities in PPV crystals: an intrinsic donor-acceptor system for high Voc photovoltaic devices", J. Phys. Chem C 114, 19535 (2010).
  4. G. C. Cicero, A. Ferretti, and A. Catellani, "Surface-induced polarity inversion in ZnO nanowire", Phys. Rev. B 81, 129901 (2010).
  5. Y. Chen, T. Jayasekera, A. Calzolari, K.W. Kim, and M. Buongiorno Nardelli, "Thermoelectric properties of graphene nanoribbons, junctions and superlattices", J. Phys.: Condens. Matter 22, 372202 (2010).
  6. C. Cocchi, D. Prezzi, A. Calzolari, and E. Molinari, "Spin-transport selectivity upon Co adsorption on antiferromagnetic graphene nanoribbons", J. Chem. Phys. 133, 124703 (2010).
  7. A. Calzolari, G. Cicero, C. Cavazzoni, R. Di Felice, A. Catellani and S. Corni, "Hydroxyl-rich beta-sheet adhesion to the gold surface in water by first-principle simulations", J. Am. Chem. Soc. 132, 4790 (2010).
  8. A. Calzolari, S. Monti, A. Ruini, and A. Catellani, "Hydration of cyanin dyes", J. Chem. Phys. 132, 114304 (2010).
  9. A. Guijarro, O. Castillo, L. Welte, A. Calzolari, P. J. Sanz Miguel, C. J. Gómez-García, D. Olea, R. Di Felice, J. Gómez-Herrero, and F. Zamora, "MMX as conductors from single crystals to nanostructures", Adv. Funct. Mater. 20, 1451 (2010).
  10. L. Welte, A. Calzolari, R. Di Felice, F. Zamora, and J Gómez-Herrero, "Highly conductive nanoribbons of coordination polymers", Nat. Nanotech. 5, 110 (2010).
  11. A. Calzolari, W. Jin, J. Reutt-Robey, M. Buongiorno Nardelli, "Substrate-Mediated Intermolecular Hybridization in Binary Phthalocyanine Superstructures", J. Phys. Chem. C 114, 1041 (2010).