theoretical nanoscience

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Stefano Corni - Researcher

tel. +39-059-2055205
fax +39-059-367488


Curriculum Vitae



Vibrational frequencies, Infrared (IR) intensities, Raman activities and Vibrational Circular Dichroism of solutes have been studied in the Polarizable Continuum Model (PCM) framework. In particular, we tried to obtain results as comparable as possible with experimental data by including some effects (such as local field and solvent non-equilibrium) not considered in previous treatements.

We have developed models and methodologies to theoretically treat phenomena arising from the strong modification of the response properties of a molecule due to the complex surrounding medium (e.g. SERS).

OPTICAL PROPERTIES OF SEMICONDUCTOR QUANTUM DOTS (in the framework of the EU project MOLPROP, in collaboration with Dage Sundholm, Jeppe Olsen, Mats Brasken and Markus Lindberg)
The "traditional" instruments of Computational Quantum Chemistry (such as localized basis set orbital expansion, Roothan Hartree Fock calculations, Configuration Interaction) have been applied to the study of energy levels and luminescence spectra of semiconductor Quantum Dots.

The natural capability of the copper-protein azurin of shuttling electrons makes it a promising candidate for building electronic biodevices. Our theoretical studies aim to better understand the electron-transfer properties of such a protein.



  1. A. Calzolari, G. Cicero, C. Cavazzoni, R. Di Felice, A. Catellani and S. Corni, "Protein specific adhesion on the gold surface in water by first principle simulations", submitted (2009).
  2. A. Migliore, S. Corni, D. Varsano, M. L. Klein, and R. Di Felice "First-principles effective electronic couplings for hole transfer in natural and size-expanded DNA", J. Phys. Chem. B 113, 9402 (2009).
  3. S. Vukovic, S. Corni, and B. Mennucci, "Fluorescence Enhancement of Chromophores Close to Metal Nanoparticles. Optimal Setup Revealed by the Polarizable Continuum Model", J. Phys. Chem. C 113 , 121 (2009).
  4. F. Iori, R. Di Felice, E. Molinari, and S. Corni "GolP: An Atomistic Force-Field to Describe the Interaction of Proteins With Au(111) Surfaces in Water",J. Comput. Chem. 30, 1465 (2009).
  5. F. Iori, S. Corni, and R. Di Felice "Unraveling the Interaction between Histidine Side Chain and the Au(111) Surface: A DFT Study", J. Phys. Chem. C 112, 13540 (2008).
  6. F. Iori and S. Corni, "Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces", J. Comp. Chem. 29, 1656 (2008).
  7. S. Corni, "A Theoretical Study of the Electrochemical Gate Effect in a STM-based biomolecular transistor", IEEE Trans. Nanotech.6, 561 (2007).
  8. A. Setty-Venkat, S. Corni, R. Di Felice, “Electronic ccoupling between Azurin and Gold at different protein/substrate orientations”, Small 3, 1431 (2007).
  9. A. Migliore, S. Corni, R. Di Felice, and E. Molinari, “Water-mediated electron transfer between protein redox centers”, J. Phys. Chem. B 111,3774 (2007).
  10. A. Migliore, S. Corni, R. Di Felice, and E. Molinari, “Water Effects on Electron Transfer in Azurin Dimers”, J. Phys. Chem. B, 110, 23796 (2006).
  11. M. Caricato, B. Mennucci, J.Tomasi, F. Ingrosso, R. Cammi, S. Corni, G. Scalmani, “Formation and relaxation of excited states in solution: a new time dependent Polarizable Continuum Model based on Time-Dependent Density Functional theory”, J. Chem. Phys. 124, 124520 (2006).
  12. M. Caricato, O. Andreussi, S. Corni, "A Semiempirical (ZINDO-PCM) Approach to Predict the Radiative and Non Radiative Decay Rates of a Molecule Close to Metal Particles", J. Phys. Chem. B 110, 16652 (2006).
  13. C. Curutchet, R. Cammi, B. Mennucci, S.Corni, "A Self-Consistent Quantum Mechanical model for the description of excitation energy transfers in molecules at interfaces", J. Chem. Phys. 125, 054710 (2006).
  14. S. Corni, J. Tomasi, "Studying SERS from metal nanoparticles and nanoparticles aggregates with continuum models", Top. App. Phys. 103, 105 (2006).
  15. A. Alessandrini, S. Corni, and P. Facci, "Unravelling single metalloprotein electron transfer by scanning probe techniques", Phys Chem Chem Phys 8 4383 (2006)
  16. S.Corni, R. Cammi, B. Mennucci, J. Tomasi; "Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods" J. Chem. Phys. 123, 134512 (2005).
  17. A. Migliore, S. Corni, R. Di Felice, and E. Molinari, "First-Principles DFT Calculations of Electron Transfer Rates in Azurin Dimers”, J. Chem. Phys. 124, 064501 (2006).
  18. P. P. Pompa, A. Bramanti, G. Maruccio, R. Cingolani, F. De Rienzo, S. Corni, R. Di Felice, and R. Rinaldi, “Retention of native-like conformation by proteins embedded in high external electric fields”, J. Chem. Phys. 122, 181102 (2005).
  19. R. Di Felice and S. Corni, "Computational approach to study electron-transfer proteins: Azurin for bio-molecular devices", Computer Physics Comm. 169, 9 (2005).
  20. O. Andreussi, S. Corni, B. Mennucci, and J. Tomasi, "Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape", J. Chem. Phys. 121, 10190 (2004).
  21. S. Corni, "The reorganization energy of Azurin in bulk solution and in the ElectroChemical STM setup", J. Phys. Chem. B 109, 3423 (2005).
  22. R. Cammi, S. Corni, B. Mennucci, J. Tomasi, "Electronic excitation energies of molecules in solution: State specific and linear response methods for non-equilibrium continuum solvation models" J. Chem. Phys. 122, 104513 (2005).
  23. C.Cappelli, S.Corni, B.Mennucci, J. Tomasi, R. Cammi, "Infrared linear dichroism in stretched films: a quantum mechanical approach within the Polarizable Continuum Model." Int. J. Quant. Chem. 104, 716 (2005).
  24. G. Maruccio, A. Biasco, P. Visconti, A. Bramanti, P.P. Pompa, F. Calabi, R. Cingolani, R. Rinaldi, S. Corni, R. Di Felice, and E. Molinari, "Towards protein field-effect transistors: report and model of a prototype", Adv. Mater. 17, 816 (2005).
  25. A. Bramanti, P.P. Pompa, G. Maruccio, F. Calabi, V. Arima, R. Cingolani, S. Corni, R. Di Felice, F. De Rienzo, and R. Rinaldi, "Azurin for biomolecular electronics: a reliability study”, Jap. J. Appl. Phys. 44, 6864 (2005).
  26. R. Cammi, B. Mennucci, C. Pomelli, C. Cappelli, S. Corni, L. Frediani, G.W. Trucks, M.J. Frisch; "Second-order Møller–Plesset second derivatives for the polarizable continuum model:theoretical bases and application to solvent effects in electrophilic bromination of ethylene", Theor. Chem. Acc. 111, 66 (2004).
  27. S. Corni, R. Di Felice, and E. Molinari, “On the electronic structure analysis for one redox-active molecule”, Chem. Phys. Lett. 393, 118 (2004).
  28. S. Corni, F. De Rienzo, R. Di Felice, and E. Molinari, “Redox activity at the Azurin active site by means of ab-initio electronic structure calculations”, Int. J. Quantum Chem. 102, 328 (2005).
  29. L. Frediani, R. Cammi, S. Corni, and J. Tomasi, "A Polarizable Continuum Model for diffuse interfaces", J. Chem. Phys. 120, 3893 (2004).
  30. S. Corni, C. Cappelli, M. Del Zoppo, J. Tomasi, "Prediction of solvent effects on vibrational absorption intensities and Raman activities in solution within the Polarizable Continuum Model: a study on push-pull molecules", J. Phys. Chem. A 107, 10261 (2003).
  31. S. Corni, M. Brasken, M. Lindberg, J. Olsen, D. Sundholm, "Stabilization energies of charged multiexciton complexes calculated at configuration interaction level", Physica E 18, 436 (2003)..
  32. S. Corni, M. Brasken, M. Lindberg, J. Olsen, D. Sundholm, "Electron-hole recombination density matrices obtained from large configuratioc-interaction expansion", Phys. Rev. B 67, 085314 (2003).
  33. S. Corni, J. Tomasi, "Lifetimes of electronic excited states of a molecule close to a metal surface" J. Chem. Phys. 118, 6481 (2003).
  34. S. Corni, M. Brasken, M. Lindberg, J. Olsen, D. Sundholm, "Size dependence of the electron-hole recombination rates in semiconductor quantum dots", Phys. Rev. B 67, 045313 (2003).
  35. S. Corni, J. Tomasi, "Theoretical evaluation of Raman spectra and enhancement factors for a molecule adsorbed on a complex-shaped metal particle", Chem. Phys. Lett. 342, 135 (2001) E 365, 552 (2002).
  36. S. Corni, J. Tomasi, "Surface Enhanced Raman Scattering from a single molecule adsorbed on a metal particle aggregate: a theoretical study", J. Chem. Phys. 116, 1156 (2002).
  37. S. Corni, J. Tomasi, "A theoretical study on single molecule surface enhanced Raman scattering", Proceedings of the XVIIIth International Conference on Raman Spectroscopy, (Wiley, New York 2002).
  38. S. Corni, J. Tomasi, "Excitation energies of a molecule close to a metal surface ", J. Chem. Phys. 117, 7266 (2002).
  39. M. Brasken, S. Corni, M. Lindberg, J. Olsen, D. Sundholm, "Full Configuration Interaction Studies of Phonon and Photon Transition Rates in Semiconductor Quantum Dots.", Mol. Phys. 100, 911 (2002).
  40. R. Cammi, C. Cappelli, S. Corni, J. Tomasi, "On the calculation of infrared intensities in solution within the Polarizable Continuum Model", J. Phys. Chem. A 104, 9874 (2000) E 106, 6426 (2002).
  41. C. Cappelli, S. Corni, B. Mennucci, R. Cammi, J. Tomasi, "Vibrational circular dichroism within the polarizable continuum model: A theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution", J. Phys. Chem. A 106, 12331 (2002).
  42. S. Corni, C. Cappelli, R. Cammi, J. Tomasi, "Theoretical approach to the calculation of vibrational Raman spectra in solution within the Polarizable Continuum Model", J. Phys. Chem. A 105, 8310 (2001).
  43. C. Cappelli, S. Corni, J. Tomasi, "Electronic and Nuclear Dynamic Solvent Effects on Raman spectra", J. Chem. Phys. 115, 5531 (2001).
  44. C. Cappelli, S. Corni, J. Tomasi,"Solvent effects on trans/gauche conformational equilibria of substituted Chloroethanes: a Polarizable Continuum Model study", J. Phys. Chem. A 105, 10807 (2001).
  45. J. Tomasi, R. Cammi, B. Mennucci, C. Cappelli, S. Corni, "Molecular properties in solution described with a continuum solvation model" Phys. Chem. Chem. Phys. 4, 5697 (2002).
  46. S. Corni, J. Tomasi, "Enhanced response properties of a chromophore physisorbed on a metal particle", J. Chem. Phys. 114, 3739 (2001).
  47. C. Cappelli, S. Corni, R. Cammi, B. Mennucci, J. Tomasi, "Non-equilibrium formulation of infrared frequencies and intensities in solution: analytical evaluation within the Polarizable Continuum Model", J. Chem. Phys. 113, 11270 (2000).