ARRIGO CALZOLARI – PUBLICATIONS

List of publications

  1. I. B. Adetunj, F. Tavanti, A. Catellani, A. Calzolari, "Microscopic control of SiGe/high-κ oxide gate stack for p-MOSFET hole qubits" submitted (2025).
  2. A. Das, E. M. Nowik-Boltyk, T. Junghoefer, E. Nadler, F. Gity, P. K. Hurley, Z. Yang, A. Rajca, F. Tavanti, A. Calzolari, M. B. Casu, "Achieving Chemical Recognition, Recycling, and Circularity with Radical Nanostructures", Adv. Funct. Mater. (2025) in press.
  3. S. Divilov, S. Griesemer, R. C. Koennecker, M. Ammendola, A. Zettel, H. Eckert, J. Shallenberger, X. Campilongo, W. Fahrenholtz, A. Calzolari, D. E. Wolfe, S. Curtarolo, "Variable-Temperature Plasmonic High-Entropy Carbides", Entropy Alloys & Materials (2025), in press.
  4. S. Divilov, H. Eckert, S. D. Thiel, S. D. Griesemer, R. Friedrich, N. H. Anderson, M. J. Mehl, D. Hicks, N. Hotz, X. Campilongo, A. Calzolari, Stefano Curtarolo, "AFLOW4: heading toward disorder", High Entropy Alloys & Materials 3, 178 (2025).
  5. P. Venkatesan, H. Kumarasubramanian, A. Padovani, A. Calzolari, P. Ravikumar, N. Afroze, J. Sharda, J. Chen, A. Garlapati, H. Jayasankar, P.-K. Hsu, T.-R. Liu, Me. Tian, Y.-T. Shao, S. Datta, S. Yu, L. Larcher, G. Thareja, J. Ravichandran, A. Khan, "Ultra-high endurance (> 1015) ferroelectric BaTiO3 for NVDRAM applications", submitted (2025).
  6. S. Divilov, H. Eckert, R. Friedrich, A. Calzolari, and S. Curtarolo, "Modeling High Entropy and Complex Materials",
    Modeling High Entropy and Complex Materials", J. Phys. Energy (2025), in press.
  7. O. Kendall, L. V. Melendez, M. N. Guven Bicer, M. Wilms, J. Van Embden, D. Gomez, A. Calzolari, D. Prezzi, and E. Della Gaspera, "Tungsten Oxide Nanocrystals Doped with Interstitial Methylammonium Cations", Nanoscale 17, 7030 (2025).
  8. P. D’Amico, A. Catellani, A. Ruini, S. Curtarolo, M. Fornari, M. Buongiorno Nardelli, and A. Calzolari, "Magnetic Transparent Conductors for spintronic applications", Acta Materialia 289, 120850 (2025).
  9. A. Slassi, F. Tavanti, S. Clima, D. Garbin, and A. Calzolari, "Schottky contact modulation at a-GeSe/TiN interface for ovonic switching selectors", Appl. Surf. Sci. 689, 162455 (2025).
  10. S. Divilov, H. Eckert, D. Hicks, C. Oses, C. Toher, R. Friedrich, M. Esters, M. J. Mehl, 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]
  11. 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).
  12. 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).
  13. 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).
  14. 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).
  15. 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).
  16. 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, 2974−2980 (2023).
  17. 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.
  18. 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).
  19. 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).
  20. 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]
  21. 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).
  22. 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).
  23. F. Tavanti and A. Calzolari, "A multi-technique approach to unravel the (dis)order in amorphous materials", ACS Omega 7, 23255 (2022).
  24. 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).
  25. 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).
  26. 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).
  27. 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).
  28. 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).
  29. 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).
  30. A. Calzolari, A. Catellani, M. Buongiorno Nardelli, and M. Fornari, "Hyperbolic metamaterials with extreme mechanical hardness", Adv. Opt. Mater. 9, 2001904 (2021) - cover.
  31. 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).
  32. 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.
  33. 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).
  34. 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).
  35. A. Calzolari and A. Catellani, "Controlling the TiN electrode work function at the atomistic level", IEEE Access 8, 156308 (2020).
  36. 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).
  37. 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).
  38. A. Calzolari, B. Pavan, S. Curtarolo, M. Buongiorno Nardelli, M. Fornari, "Vibrational fingerprintings for chemical recognition of biominerals" ChemPhysChem 21, 770 (2020).
  39. A. Catellani, P. D'Amico, and A. Calzolari, "Tailoring the plasmonic properties of metals: the case of substoichiometric titanium nitride", Phys. Rev. Mater. 4, 015201 (2020).
  40. 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).
  41. 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).
  42. A. Catellani and A. Calzolari, "Tailoring the plasmonic properties of ultrathin TiN films at metal-dielectric interfaces", Opt. Mater. Exp. 9, 1459 (2019).
  43. 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.
  44. 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).
  45. 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).
  46. 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).
  47. Y. Murata, A. Calzolari, and S. Heun, "Tuning Hydrogen Adsorption on Graphene by Gate Voltage", J. Phys. Chem. C 122, 11591 (2018).
  48. 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).
  49. M. Eaton, A. Catellani, and A. Calzolari, "VO2 as a natural optical metamaterial", Opt. Exp. 26, 5342 (2018).
  50. 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).
  51. 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).
  52. 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).
  53. 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).
  54. 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).
  55. 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).
  56. 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).
  57. 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).
  58. 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).
  59. A. Catellani and A. Calzolari, "Plasmonic properties of refractory titanium nitride", Phys. Rev. B 95, 115145 (2017).
  60. 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).
  61. 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).
  62. 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).
  63. 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).
  64. 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).
  65. 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).
  66. 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).
  67. 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).
  68. A. Calzolari, "Sensitization of ZnO Surface Through Cyanidin Functionalization", J. Self Assemb. Mol. El. 3, 1 (2015).
  69. 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).
  70. 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).
  71. 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).
  72. X. Ge, A. Calzolari, and S. Baroni, "Optical properties of anthocyanins in the gas phase", Chem. Phys. Lett. 618, 24 (2015).
  73. 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).
  74. 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).
  75. 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).
  76. 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).
  77. 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).
  78. 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).
  79. 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).
  80. 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).
  81. 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).
  82. 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).
  83. 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).
  84. 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).
  85. 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).
  86. 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).
  87. 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).
  88. 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).
  89. 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).
  90. 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).
  91. 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).
  92. 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).
  93. 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).
  94. 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).
  95. 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).
  96. 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).
  97. 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).
  98. A. Catellani and A. Calzolari, "Functionalization of SiC(110) surfaces via porphyrin adsorption: ab initio results", J. Phys. Chem. C 116, 886 (2012).
  99. 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).
  100. G. Cicero, A. Calzolari, S. Corni, and A. Catellani, "Anomalous wetting layer at the Au(111) surface", J. Phys. Chem. Lett. 2, 2582 (2011).
  101. 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).
  102. 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).
  103. 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).
  104. 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).
  105. 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).
  106. 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).
  107. 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).
  108. A. Calzolari, S. Monti, A. Ruini, and A. Catellani, "Hydration of cyanin dyes", J. Chem. Phys. 132, 114304 (2010).
  109. 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, "Conductive Nanostructures of MMX Chains", Adv. Funct. Mater. 20, 1451 (2010).
  110. L. Welte, A. Calzolari, R. Di Felice, F. Zamora, and J Gómez-Herrero, "Highly conductive nanoribbons of coordination polymers", Nat. Nanotech. 5, 110 (2010).
  111. 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).
  112. A. Calzolari, D. Varsano, A. Ruini, A. Catellani, R. Tel-Vered, H.B. Yildiz, O. Ovits, I. Willner, "Optoelectronic properties of natural cyanin dyes", J. Phys. Chem. A 113, 8801 (2009).
  113. A. Calzolari and A. Catellani, "Water adsorption on non-polar ZnO(10-10) surface: a microscopic understanding", J. Phys. Chem C 113, 2896 (2009).
  114. D.A. Ryndyk, E. Shapir, D. Porath, A. Calzolari, R. Di Felice, and G. Cuniberti, "Scanning Tunneling Spectroscopy of Single DNA Molecules", ACSnano 3, 1651 (2009).
  115. A. Guijarro, Os. Castillo, A. Calzolari, P. J. Sanz Miguel, C. J. Gómez-García, R. di Felice, and F. Zamora, "Electrical conductivity in Platinum-dimer columns", Inorg. Chem. 47, 9736 (2008).
  116. L. Zoppi, A. Calzolari, A. Ruini, A. Ferretti, and M.J. Caldas "Defect-induced effects on carrier migration through one-dimensional poly-para-phenilenevinylene chains", Phys. Rev. B 78, 165204 (2008).
  117. B. Bonferroni, A. Ferretti, A. Calzolari, A. Ruini, M.J. Caldas, and E. Molinari, "Oxygen-mediated electron transport through hybrid silicon-organic interfaces", Nanotechnology 19, 285201 (2008).
  118. A. Calzolari, R. Di Felice, S.S. Alexander, and F. Zamora, "Metallicity in individual MMX chains", J. Am. Chem. Soc. 130, 5552 (2008).
  119. E. Shapir, H. Cohen, A. Calzolari, C. Cavazzoni, D. A. Ryndyk, G. Cuniberti, A. Kotlyar, R. Di Felice and D. Porath, "Electronic structure of single DNA molecules resolved by transverse scanning tunneling spectroscopy", Nat. Mater. 7, 68 (2008).
  120. C. Baldacchini, C. Mariani, M.G. Betti, I. Vobornik, J. Fujii, E. Annese, G. Rossi, A. Ferretti, A. Calzolari, R. Di Felice, A. Ruini, and E. Molinari, "Symmetry lowering of pentacene molecular states interacting with a Cu Surface", Phys. Rev. B 76, 245430 (2007).
  121. S. Wippermann, W.G. Schmidt, A. Calzolari, M. Buongiorno Nardelli, A.A. Stekolnikov, K. Seino, F. Bechstedt, "Quantum conductance of In nanowires on Si(111) from first principles calculations", Surf. Sci. 601, 4045 (2007).
  122. G. P. Brandino, G. Cicero, B. Bonferroni, A. Ferretti, A. Calzolari, C. M. Bertoni, and A. Catellani, "Polarization properties of 1-100 and 11-20 SiC surfaces from first principles", Phys. Rev. B 76, 085322 (2007).
  123. A. Calzolari, A. Ferretti, and M. Buongiorno Nardelli, "Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine based devices", Nanotechnology 18, 424013 (2007).
  124. A. Ferretti, C. Baldacchini, A. Calzolari, R. Di Felice, A. Ruini, E. Molinari, and M. G. Betti, "Mixing of electronic states in pentacene adsorption on copper", Phys. Rev. Lett. 99, 046802 (2007).
  125. A.A. Stekolnikov, K. Seino, F. Bechstedt, S. Wippermann, W.G. Schmidt, A. Calzolari and M. Buongiorno Nardelli, "Hexagon versus trimer formation in In nanowires on Si(111): energetics and quantum conductance", Phys. Rev. Lett. 98, 026105 (2007).
  126. M.J. Caldas, A. Calzolari, and C.S. Cucinotta, "Trimming Si Surface for molecular electronics", J. Appl. Phys. 101, 081719 (2007).
  127. A. Ferretti, A. Calzolari, B. Bonferroni, R. Di Felice, "Maximally localized Wannier functions from PAW or ultrasoft pseudopotentials", J. Phys.: Condens. Matter 19, 036215 (2007).
  128. M. Cavallari, A. Calzolari, A. Garbesi, and R. Di Felice, "Stability and Migration of Metal Ions in G4-wires by Molecular Dynamics Simulations", J. Phys. Chem B 110, 26337 (2006).
  129. A. Calzolari, A. Ruini, M.J. Caldas, and E. Molinari, "Surface nano-patterning through styrene adsorption on Si(100)", Phys. Rev. B 73, 125420 (2006) .
  130. R. Di Felice, A. Calzolari, Anna Garbesi, S. S. Alexandre, and J. M. Soler, "Strain-dependence of the electronic properties in periodic quadruple helical G4-wires", J. Phys. Chem. B 109, 22301(2005).
  131. A. Ferretti, A. Calzolari, R. Di Felice, F. Manghi, "First principles theoretical description of transport including electron-electron correlation, Phys. Rev. B 72, 125114 (2005).
  132. A. Calzolari and M. Buongiorno Nardelli, "First principle theory of artificial metal chains on NiAl(110) surface", Phys. Rev. B 72, 045416 (2005).
  133. H. Zhang, A. Calzolari, and R. Di Felice, "On the magnetic alignment of metal ions in a DNA-mimic double helix", J. Phys. Chem. B 119, 15345 (2005).
  134. A. Ferretti, A. Calzolari, R. Di Felice, F. Manghi, M.J. Caldas, M. Buongiorno Nardelli, and E. Molinari, "First principle theory of correlated transport through nano-junctions", Phys. Rev. Lett. 94, 116802 (2005).
  135. A. Calzolari, C. Cavazzoni, and M. Buongiorno Nardelli, "Electronic and transport properties of artificial gold chains", Phys. Rev. Lett. 93, 096404 (2004).
  136. R. Di Felice, A. Calzolari, H. Zhang, "Towards metalated DNA-based structures", Nanotechnology 15, 1256 (2004).
  137. A. Calzolari, R. Di Felice, E. Molinari, and A. Garbesi, "Electron channels in biomolecular nanowires", J. Phys. Chem. B 108, 2509 (2004).
  138. A. Calzolari, N. Marzari, I. Souza and M. Buongiorno Nardelli, "Ab-initio transport properties of nanostructures from maximally-localized Wannier functions", Phys. Rev. B 69, 035108 (2004).
  139. S. Nakhmanson, A. Calzolari, V. Meunier, J. Bernholc, and M. Buongiorno Nardelli, "Spontaneous polarization and piezoelectricity in boron nitride nanotubes", Phys. Rev. B 67, 235406 (2003).
  140. A. Calzolari, R. Di Felice, E. Molinari, and A. Garbesi, "G-Quartet Biomolecular Nanowires", Appl. Phys. Lett. 80, 3331 (2002).
  141. A. Calzolari, R. Di Felice, E. Molinari, and A. Garbesi, "Self-assembled guanine ribbon as wide-bandgap semiconductors", Physica E 13, 1236 (2002).
  142. R. Di Felice, A. Calzolari, E. Molinari, and A. Garbesi, "Ab-initio study of model guanosine assemblies: The role of pi-pi coupling and band transport", Phys. Rev. B 65, 045104 (2002).
  143. A. Calzolari, C.A. Pignedoli, R. Di Felice, C.M. Bertoni, and A. Catellani, "Theory of Cs adsorption on InAs(110)", Surf. Sci. 491, 265 (2001).
  144. A. Calzolari, C. A. Pignedoli, R. Di Felice, C. M. Bertoni, and A. Catellani, "First-principle investigation of the formation of Cs-dimer-chains upon adsorption on InAs(110)", Surf. Sci. 454-456, 207 (2000).

Review Articles and Book Chapters

  1. 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).
  2. 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).
  3. L. Bellucci, G. Brancolini, A. Calzolari, O. Carrillo Parramon, S. Corni, and R. Di Felice, "Proteins and peptides at gold surfaces: insights from atomistic simulations", in "Proteins at Interfaces III", ACS Symposium Series, Ch. 10, pp. 229-250 (2012).
  4. A. Calzolari and R. Di Felice, "Surface functionalization through adsorption of organic molecules", J. Phys.: Cond Matt. 19, 305018 (2007).
  5. R. Di Felice and A. Calzolari, Electronic structure of DNA derivatives and mimics by Density Functional Theory, in “'Modern methods for theoretical physical chemistry of biopolymers”, pp. 485-507, ed. by Evgeni B. Starikov, James P. Lewis and Shigenori Tanaka, Elsevier (2006).
  6. R. Di Felice, A. Calzolari, D. Varsano, and A. Rubio, Electronic structure calculation for nanomolecular systems, invited paper to be published in "Introducing Molecular Electronics" edited by G. Cuniberti, K. Richter G. Fargas , Lect. Notes Phys. 680, 77 (2005). (Springer ).
  7. A. Calzolari, R. Di Felice, and E. Molinari, Electronic properties of guanine-based nanowires, Sol. St. Commun. 113, 577 (2004) - Special Issue on "New advances on collective phenomena in one-dimensional systems", Ed. by H. Grabert and V. Pellegrini.
  8. R. Rinaldi, E. Branca, R. Cingolani, R. Di Felice, A. Calzolari, E. Molinari, S. Masiero, G.P. Spada, G. Gottarelli, and A. Garbesi, Biomolecular electronic device based on Self-organized Deoxyguanosine nanocrystals, pp 184-192, in "Molecular Electronics II", edited by A. Aviram, M. Ratner, V. Mujica, Annals of the New York Academy of Science (Vol. 60), April 2002.

Other Publications

  1. S. Fortuna, P. Gargiani, M.G. Betti, C. Mariani, A. Calzolari, and S. Fabris, "Structure of self-assembled iron-phthalocyanines on the Au (110) surface through STM imaging and DFT calculations", Microscopie 11, 23 (2014).
  2. A. Calzolari and C. Cavazzoni, "Increasing the QUANTUM ESPRESSO capabilities II: towards the TDDFT simulation of metallic nanoparticles", White Paper for PRACE (2013).
  3. A. Calzolari and R. di Felice “Highly conductive nanoribbons of coordination polymers” Highlights CNR 2009-2010, p. 118-119.
  4. E. Shapir, A. Calzolari, C. Cavazzoni, D. Ryndyk, G. Cuniberti, A. B. Kotlyar, R. di Felice, D. Porath. “La struttura Elettronica del DNA”, Highlights CNR 2008-2009, p. 25
  5. A. Calzolari, R. Di Felice, and C. Cavazzoni, "Ultrafreddo e simulazioni per esplorare la struttura elettronica del DNA", Notizie dal CINECA 60, 3 (2008).
  6. R. Di Felice, A. Calzolari, H.Y Zhang, M. Cavallari, E. Molinari, and A. Garbesi, "Simulation of DNA derivatives and mimics", in Science and supercomputing at CINECA (2005).
  7. A. Calzolari and C. Cavazzoni "Verso la realizzazione di nanostrutture artificiali unidimensionali", Notizie dal CINECA 51, 3 (2005).

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