List of publications

  1. 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).
  2. 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); also selected for "IOPcollections" (2010).
  3. 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).
  4. 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).
  5. A. Calzolari, S. Monti, A. Ruini, and A. Catellani, "Hydration of cyanin dyes", J. Chem. Phys. 132, 114304 (2010); also selected for the March 2010 issue of JCP: BioChemical Physics.
  6. 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).
  7. L. Welte, A. Calzolari, R. Di Felice, F. Zamora, and J Gómez-Herrero, "Highly conductive nanoribbons of coordination polymers", Nat. Nanotech. 5, 110 (2010).
  8. 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).
  9. 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).
  10. A. Calzolari and A. Catellani, "Water adsorption on non-polar ZnO(10-10) surface: a microscopic understanding", J. Phys. Chem C 113, 2896 (2009).
  11. 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).
  12. 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).
  13. 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).
  14. 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), also selected for Lab Talk article for Nanotechnology ("Molecular electronics meets silicon technology").
  15. A. Calzolari, R. Di Felice, S.S. Alexander, and F. Zamora, "Metallicity in individual MMX chains", J. Am. Chem. Soc. 130, 5552 (2008).
  16. 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).
  17. 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).
  18. 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).
  19. 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).
  20. 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).
  21. 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).
  22. 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).
  23. M.J. Caldas, A. Calzolari, and C.S. Cucinotta, "Trimming Si Surface for molecular electronics", J. Appl. Phys. 101, 081719 (2007).
  24. 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).
  25. 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).
  26. 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) .
  27. 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).
  28. 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).
  29. A. Calzolari and M. Buongiorno Nardelli, "First principle theory of artificial metal chains on NiAl(110) surface", Phys. Rev. B 72, 045416 (2005).
  30. H. Zhang, A. Calzolari, and R. Di Felice, "Ferromagnetic alignment of metal ions in a DNA-mimic double helix", J. Phys. Chem. B 119, 15345 (2005).
  31. 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).
  32. A. Calzolari, C. Cavazzoni, and M. Buongiorno Nardelli, "Electronic and transport properties of artificial gold chains", Phys. Rev. Lett. 93, 096404 (2004).
  33. R. Di Felice, A. Calzolari, H. Zhang, "Towards metalated DNA-based structures", Nanotechnology 15, 1256 (2004).
  34. A. Calzolari, R. Di Felice, E. Molinari, and A. Garbesi, "Electron channels in biomolecular nanowires", J. Phys. Chem. B 108, 2509 (2004).
  35. 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).
  36. 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).
  37. A. Calzolari, R. Di Felice, E. Molinari, and A. Garbesi, "G-Quartet Biomolecular Nanowires", Appl. Phys. Lett. 80, 3331 (2002).
  38. A. Calzolari, R. Di Felice, E. Molinari, and A. Garbesi, "Self-assembled guanine ribbon as wide-bandgap semiconductors", Physica E 13/2-4, 1236 (2002).
  39. 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, 045104-1 (2002).
  40. A. Calzolari, C.A. Pignedoli, R. Di Felice, C.M. Bertoni, and A. Catellani, "Theory of Cs adsorption on InAs(110)", Surf. Sci. 491/1-2, 265 (2001).
  41. 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. A. Calzolari and R. Di Felice, "Surface functionalization through adsorption of organic molecules", J. Phys.: Cond Matt. 19, 305018 (2007).
  2. 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).
  3. R. Di Felice, A. Rubio Secades, D. Varsano, and A. Calzolari, 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 ).
  4. 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.
  5. 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. A. Calzolari, R. Di Felice, and C. Cavazzoni, "Ultrafreddo e simulazioni per esplorare la struttura elettronica del DNA", Notizie dal CINECA 60, 3 (2008).
  2. 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).
  3. A. Calzolari and C. Cavazzoni "Verso la realizzazione di nanostrutture artificiali unidimensionali", Notizie dal CINECA 51, 3 (2005).

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