Recent Publications


  1. S. Divilov, H. Eckert, D. Hicks, C. Oses, C. Toher, R. Friedrich, M. Esters, M. J. Mehl1, A. C. Zettel, Y. Lederer, E. Zurek, J.-P. Maria, D. W. Brenner, X. Campilongo, S. Filipović, W. G. Fahrenholtz, C. J. Ryan, C. M. DeSalle, R. J. Crealese, D. E. Wolfe, A. Calzolari, and S. Curtarolo, "Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery", Nature 625, 66 (2024). [Nature Research Press]
  2. F. Tavanti and A. Calzolari "Concurring effect of doping and composition on the thermodynamic properties of amorphous GexSe1-x alloys", Acta Materialia, 266, 119676 (2024).
  3. T. Virgili, L. Ganzer, B.M. Squeo, A. Calzolari, M.C. Pasini, "Symmetric α-substituted thienyl bodipy-molecule interplay between theory and photophysical characterization", Molecules 29, 2625 (2024).
  4. A. L. Sanna, T. Pachova, A. Catellani, A. Calzolari, and G. Sforazzini, "Meta-Substituted Asymmetric Azobenzenes: Insights Into Structure-Property Relationship", Molecules, 29, 1929 (2024).


  1. P. Pedram, A. Zavabeti, N. Syed, A. Slassi, C. K. Nguyen, B. Fornacciari, A. Lamirand, J. Galipaud, A. Calzolari, R. Orobtchouk, A. Boes, T. Daeneke, S. Cueff, A. Mitchell, and C. Monat, "Liquid-metal fabrication of ultrathin Gallium Oxynitride layers with tunable stoichiometry", Adv. Phot. Res. 2300252 (2023).
  2. E. M. Nowik-Boltyk, T. Junghoefer, M. Glaser, E. Giangrisostomi, R. Ovsyannikov, S. Zhang, C. Shu, A. Rajca, A. Calzolari, M. B. Casu, "Long-term degradation mechanisms in application-implemented radical thin films", ACS Appl. Matert. Int. 15, 30935 (2023).
  3. O. Kendall, L. Melendez-Correa, J. Ren, S. P. Ratnayake, B. J. Murdoch, J. van Embden, D. E. Gomez, A. Calzolari, and E. Della Gaspera "Photoactive p-type spinel CuGa2O4 nanocrystals", NanoLett. 23, 2974 (2023).
  4. P. Pedram, A. Zavabeti, N. Syed, A. Slassi, C. Kim Nguyen, B. Fornacciari, A. Lamirand, J. Galipaud, A. Calzolari, A. Boes, T. Daenke, S. Cueff, A. Mitchell, C. Monat, "Liquid metal fabrication of ultrathin Ga2O3 and GaN layers for integrated optics," Proc. SPIE 12423, 2D Photonic Materials and Devices VI, 1242309 (2023), doi: 10.1117/12.2659145.
  5. F. Buscemi, E. Piccinini, L. Vandelli, F. Nardi, A. Padovani, B. Kaczer, D. Garbin, S. Clima, G. S. Kar, F. Tavanti, A. Slassi, A. Calzolari, and L. Larcher, "A HydroDynamic Model for Trap-Assisted Tunneling Conduction in Ovonic Devices", IEEE Trans. Elect. Dev. 70, 1808 (2023).
  6. A. Slassi, L.-S. Medondjio, A. Padovani, F. Tavanti, X. He, S. Clima, D. Garbin, B. Kaczer, L. Larcher, P. Ordejón, and A. Calzolari, "Device-to-materials pathway for electron traps detection in amorphous GeSe-based selectors", Adv. Electr. Mater. 9 2201224 (2023).
  7. M. Esters, C. Oses, S. Divilov, H. Eckert, R. Friedrich, D. Hicks, M. J. Mehl, F. Rose, A. Smolyanyuk, A. Calzolari, X. Campilongo, C. Toher, and S. Curtarolo, "aflow. org: A Web Ecosystem of Databases, Software and Tools", Compt. Mater. Sci. 216 111808 (2023).


  1. A. Calzolari, C. Oses, C. Toher, M. Esters, X. Campilongo, S. P. Stepanoff, D. E. Wolfe and S. Curtarolo, "Plasmonic high-entropy carbides", Nature Communications 13, 5993 (2022). [Behind the Paper]
  2. J. John, A. Slassi, J. Sun, Y. Sun, J. Penuelas, G. Saint-Girons, R. Orobtchouk, S. Ramanathan, A. Calzolari, and S. Cueff "Tunable Optical Anisotropy in Epitaxial Phase-Change VO2 Thin-Films", NanoPhotonics 11, 3913 (2022).
  3. F. Tavanti and A. Calzolari, "A multi-technique approach to unravel the (dis)order in amorphous materials", ACS Omega 7, 23255 (2022) - cover.
  4. B. Dianat, F. Tavanti, A. Padovani, L. Larcher, and A. Calzolari, "BELLO: a post-processing tool for the local-order analysis of disordered systems", Compt. Mater. Sci. 209, 111381 (2022).
  5. S. Zhang, M. Pink, T. Junghoefer, W. Zhao, S.-N. Hsu, S. Rajca, A. Calzolari, B. W. Boudouris, M. B. Casu, and A. Rajca, High-Spin (S = 1) Blatter-Based Diradical with Robust Stability and Electrical Conductivity, J. Am. Chem. Soc. 144, 6059 (2022).
  6. V. Lloveras, P. Elías-Rodríguez, L. Bursi, A. R. Goñi, A. Calzolari, and J. Vidal-Gancedo, "Reversible electrochemical switch based on spin-labelled gold nanoparticles with optical and magnetic responses", NanoLett. 22, 768 (2022).
  7. T. Junghoefer, A. Calzolari, I. Baev, M. Glaser, F. Ciccullo, E. Giangrisostomi,R. Ovsyannikov, F. Kielgast, M. Nissen, J. Schwarz, N. M. Gallagher, A. Rajca, M. Martins, M. B. Casu "Magnetic ordering in metal-free radical thin films", Chem. 8 1 (2022).


  1. B. I. Adetunji, A. Supka, M. Fornari, and A. Calzolari, "High-throughput investigation of the electron transport properties in Si1-xGex alloys", IEEE Access 9, 141121 (2021).
  2. A. Calzolari, A. Rajca, and M. B. Casu, "From radical to triradical thin film processes: the Blatter radical derivatives", J. Mater. Chem. C 9, 10787, (2021).
  3. A. Calzolari, A. Catellani, M. Buongiorno Nardelli, and M. Fornari, "Hyperbolic metamaterials with extreme mechanical hardness", Adv. Opt. Mater. 9, 2001904 (2021) - cover.
  4. T. Junghoefer, N. M. Gallagher, K. Kolanji, E. Giangrisostomi, R. Ovsyannikov, T. Chassé, M. Baumgarten, A. Rajca, A. Calzolari, M. B. Casu, "Challenges in controlled thermal deposition of organic diradicals", Chem. Mater. 33, 2019 (2021) - cover.
  5. R. Mastria, A. Loiudice, J. Vávra, C. Nobile, R. Scarfiello, P. D. Cozzoli, N. Sestu, D. Marongiu, F. Quochi, R. Buonsanti, M. Saba, Michele, A. Calzolari, A. Rizzo, "Photoluminescence Emission Induced by Localized States in Halide Passivated Colloidal Two-Dimensional WS2 Nanoflakes", J. Mater. Chem. C 9, 2398 (2021).


  1. R. Brescia, S. Toso, Q. Ramasse, L. Manna, C. Downing, A. Calzolari, and G. Bertoni, "Structural and Optical Properties of Thin Lead Halide Perovskite (CsPbBr3) Nanosheets Measured Directly by Electron Energy Loss Spectroscopy", Nanoscale Horizons, 5, 1610 (2020).
  2. P. Jacobson, D. Prezzi, D. Liu, M. Schied, J. Tour, S. Corni, A. Calzolari, E. Molinari, and L Grill, "Adsorption and Motion of Single Molecular Motors on TiO2(110)", J. Phys. Chem. C 124, 24776 (2020).
  3. A. Calzolari and A. Catellani, "Controlling the TiN electrode work function at the atomistic level", IEEE Access 8, 156308 (2020).
  4. F. Tavanti, B. Dianat, A. Catellani, and A. Calzolari, "Hierarchical short- and medium-range order structures in amorphous GexSe1-x for selectors applications", ACS Appl. Elec. Mater. 2, 2961 (2020).
  5. J. Ritter, M. J. Caldas, T. da Silva, A. Calzolari, M. McCluskey, "Surface Effects on Pyrene Luminescence Excitations", ACS Appl. Elec. Mater. 2, 2806 (2020).
  6. A. Calzolari, B. Pavan, S. Curtarolo, M. Buongiorno Nardelli, M. Fornari, "Vibrational fingerprintings for chemical recognition of biominerals" ChemPhysChem 21, 770 (2020).
  7. A. Catellani, P. D'Amico, and A. Calzolari, "Tailoring the plasmonic properties of metals: the case of substoichiometric titanium nitride", Phys. Rev. Mater. 4015201 (2020).


  1. M. Guerrini, A. Calzolari, D. Varsano, and S. Corni, "Quantifying the plasmonic character of optical excitations in a molecular J-aggregate", J. Chem. Theo. Comput. 15, 3197 (2019).
  2. M. Guerrini, C. Cocchi, A. Calzolari, D. Varsano, and S. Corni, "Interplay between intra- and inter-molecular charge transfer in the optical excitations of J-aggregates", J. Phys. Chem. C 123, 6831 (2019).
  3. F. Ciccullo, A. Calzolari, K. Bader, P. Neugebauer N. M. Gallagher, A. Rajca, J. van Slageren, and M. B. Casu, "Interfacing a Potential Purely Organic Molecular Quantum Bit with a Real-Life Surface", ACS Appl. Mater. Int. 11, 1571 (2019).
  4. A. Catellani and A. Calzolari, "Tailoring the plasmonic properties of ultrathin TiN films at metal-dielectric interfaces", Opt. Mater. Exp. 9, 1459 (2019).
  5. E. Della Gaspera, J. Griggs, T. Ahmed, S. Walia, E. L. H. Mayesc, A. Calzolari, A. Catellani, and J. van Embden, "Augmented Band Gap Tunability in Indium-doped Zinc Sulfide Nanocrystals", Nanoscale 11, 3154 (2019) -cover.


  1. M. Guerrini, A. Calzolari and S. Corni, "Solid-state effects on the optical excitation of push-pull molecular J-aggregates by first principles simulations", ACS Omega 3, 10481 (2018).
  2. D. Shah, A. Catellani, H. Reddy, N. Kinsey, V. Shalaev, A. Boltasseva, and A. Calzolari, "Controlling the plasmonic properties of ultrathin TiN films at the atomic level", ACS Photonics 5, 2816 (2018).
  3. Y. Murata, A. Calzolari, and S. Heun, "Tuning Hydrogen Adsorption on Graphene by Gate Voltage", J. Phys. Chem. C 122, 11591 (2018).
  4. M. Glaser, F. Ciccullo, E. Giangrisostomi, R. Ovsyannikov, A. Calzolari, and M. B. Casu, "Doping and oxidation effects at ambient conditions in copper surfaces: a real-life CuBe surface", J. Mater. Chem. C 6, 2769 (2018).
  5. L. Cigarini, A. Ruini, A. Catellani, and A. Calzolari, "Conflicting effect of chemical doping on the thermoelectric response of ordered PEDOT aggregates", Phys. Chem. Chem. Phys. 20, 5021 (2018).
  6. M. Eaton, A. Catellani, and A. Calzolari, "VO2 as a natural optical metamaterial", Opt. Exp. 26, 5342 (2018).
  7. C. Toher et al., "The AFLOW Fleet for Materials Discovery", in Handbook of Materials Modeling: Methods: Theory and Modeling, pp. 1-28, Springer International Publishing (2018).
  8. 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. 11, 142 (2018).


  1. P. D’Amico, A. Calzolari, A. Ruini, and A. Catellani, "New energy with ZnS: novel applications for a standard transparent compound", Sci. Rep. 7, 16805 (2017).
  2. S. Benedetti, I. Valenti, A. di Bona, G. Vinai, C. Castan-Guerrero, S. Valeri, A. Catellani, A. Ruini, P. Torelli, and A. Calzolari, "Spectroscopic identification of the chemical interplay between defects and dopants in Al:ZnO", Phys. Chem. Chem. Phys. 19, 29364 (2017).
  3. 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).
  4. 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).
  5. 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).
  6. 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).
  7. A. Catellani and A. Calzolari, "Plasmonic properties of refractory titanium nitride", Phys. Rev. B 95, 115145 (2017).
  8. 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).
  9. 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).