Recent Publications
2023
- 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. (2023), in press.
- 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).
2022
- 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]
- 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).
- F. Tavanti and A. Calzolari, "A multi-technique approach to unravel the (dis)order in amorphous materials", ACS Omega 7, 23255 (2022) - cover.
- 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).
- 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).
- 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).
- 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).
2021
- 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).
- 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).
- A. Calzolari, A. Catellani, M. Buongiorno Nardelli, and M. Fornari, "Hyperbolic metamaterials with extreme mechanical hardness", Adv. Opt. Mater. 9, 2001904 (2021) - cover.
- 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.
- 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).
2020
- 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).
- 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).
- A. Calzolari and A. Catellani, "Controlling the TiN electrode work function at the atomistic level", IEEE Access 8, 156308 (2020).
- 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).
- 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).
- A. Calzolari, B. Pavan, S. Curtarolo, M. Buongiorno Nardelli, M. Fornari, "Vibrational fingerprintings for chemical recognition of biominerals" ChemPhysChem 21, 770 (2020).
- 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).
2019
- 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).
- 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).
- 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).
- A. Catellani and A. Calzolari, "Tailoring the plasmonic properties of ultrathin TiN films at metal-dielectric interfaces", Opt. Mater. Exp. 9, 1459 (2019).
- 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.
2018
- 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).
- 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).
- Y. Murata, A. Calzolari, and S. Heun, "Tuning Hydrogen Adsorption on Graphene by Gate Voltage", J. Phys. Chem. C 122, 11591 (2018).
- 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).
- 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).
- M. Eaton, A. Catellani, and A. Calzolari, "VO2 as a natural optical metamaterial", Opt. Exp. 26, 5342 (2018).
- 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).
- 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).
2017
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- A. Catellani and A. Calzolari, "Plasmonic properties of refractory titanium nitride", Phys. Rev. B 95, 115145 (2017).
- 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).
- 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).
2016
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
2015
- 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).
- A. Calzolari, "Sensitization of ZnO Surface Through Cyanidin Functionalization", J. Self Assemb. Mol. El. 3, 1 (2015).
- 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).
- 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).
- 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).
- X. Ge, A. Calzolari, and S. Baroni, "Optical properties of anthocyanins in the gas phase", Chem. Phys. Lett. 618, 24 (2015).
- 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).
- 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).
2014
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
2013
- K. K. Korir, G. C. Cicero, and A. Catellani, "Piezoelectric properties of zinc oxide nanowires: an ab initio study", Nanotechnology 115, 475401 (2013).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
2012
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- A. Catellani and A. Calzolari, "Functionalization of SiC(110) surfaces via porphyrin adsorption: ab initio results", J. Phys. Chem. C 116, 886 (2012).