Arrigo Calzolari - Researcher

Dr. Arrigo Calzolari
CNR-NANO Istituto Nanoscienze, Centro S3
email: arrigo.calzolari[at]
phone: +39 059 2055627 | fax: +39 059 374794
url : |


Present position & appointments
- Since Jan 2019 - Coordinator of EU H2020-NMBP project INTERSECT
- Since Oct 2010 – Researcher CNR-NANO S3 Modena, IT (permanent staff)
- Since April 2015 – Member of Aflowlib Consortium for Materials Genomics, Duraham NC USA
- Since Jan 2016 - Review Editor for Frontiers in Physics


My research activity is focused on the ab initio study - within the Density Functional Theory (DFT) framework and beyond (TDDFT, DFPT) - of the structural, optoelectronic, vibrational, plasmonic and transport properties of materials, nanostructures, molecules, and interfaces, for energy conversion, molecular electronics and nanotechnology applications.

The research activity deals both with the application of state-of-the-art packages for (TD)DFT calculations to interesting physical systems, and with the development and the implementation of original methods for the evaluation of the electronic and transport properties in nanostructure (WanT PROJECT) and spectroscopies (AFLOWpy project).

Specific themes of research include:
-Complex inorganic materials for plasmonics and hyperbolic metamaterials (e.g. transparent conductors, nitrides, minerals, TMO, phase change materials, topological insulators).
- Hybrid interfaces for organic electronics and spintronics, including: (i) fuctionalization of semiconductor surfaces, such as metal-oxides (ZnO, TiO2, SiO2) SiC, and chalcogenides, for photovoltaics applications; (ii) charge injection in organo-metallic molecule/metal interfaces for molecular electronics; (iii) spinterface in organic radical/metal surfaces for spintronics and quantum computing; (iv) wettability of metallic surfaces for bio-sensing.
- Biomolecules and low-dimensional systems, including molecular sensitizers (anthocyanins, catecholates, Ru-based), organometallic complexes (porphyrins, phthalocyanins), nucleic acids, polypeptides, organic (PPV, PFO, PVD) and inorganic (MMX) polymers, nanowires.
- Development of original methods for materials analysis. This includes numerical methods for (i) ab initio electronic and heat transport in nanostructures (WanT project); (ii) ab initio tight-binding Hamiltonian for material analysis and spectroscopies (AFLOWpy project); (iii) high-throughput simulations for materials genomics.


Selected list of publications
- 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).
- M. Eaton, A. Catellani, and A. Calzolari, "VO2 as a natural optical metamaterial", Opt. Express 26, 5342 (2018).
- 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. 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).
- 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).
- O.B. Malcioglu, A. Calzolari, R. Gebauer, D. Varsano and S. Baroni, “Solvation and thermal effects on the optical properties of natural dyes: a case study on the flavylium cyanin”, J. Am. Chem. Soc., 133, 15425 (2011).
- 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).
- L. Welte, A. Calzolari, R. Di Felice, F. Zamora, and J Gómez-Herrero, “Highly conductive nanoribbons of coordination polymers”, Nat. Nanotech. 5, 110 (2010).
- 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).
- 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).

Complete list of publications [link]