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Rosa Di Felice

CNR Senior Researcher

tel. +39 059 2055320

fax +39 059 2055651

rosa.difelicenano.cnr .it


Via Campi 213/A, 41125 Modena, Italy

Running projects

- MOPROSURF – Seed-IIT. 04/2010-03/2013.
- “Multi-scale modeling of chemically modified DNA sequences for nanotechnology and molecular biology”, Foundation CRMO, Modena, Italy. 09/2010-08/2012. International partner: CNMS at Oak Ridge National Laboratory, TN, USA.
- “Controlling the structure and function of metal supported organometallic nanostructures”, co-PI. 40 k€ by the Italian Ministry for Research, 09/10-08/12.
- Supercomputing projects for computing time.

Research interests

Keywords. Theoretical biophysics, electronic structure of DNA and proteins, conformational flexibility and thermodynamics, charge transfer in biological systems, molecule/surface interactions, biomolecular nanostructures, hybrid materials, Density Functional Theory, Molecular Dynamics.
Theoretical and computational physics of matter, with emphasis on ab-initio studies of biological molecules and bio/organic molecules interacting with surfaces. Specific topics include:
1. Capabilities, limits, and extensions of solid-state computational tools to study biomolecules appealing for electronic applications. The investigated biomolecules are: (i) natural and modified nucleic acids; (ii) copper metalloproteins; (iii) model ?-sheet peptides on solid surfaces in a wet environment.
2. Theory of charge mobility in biomolecules: links between the solid-state-like charge transport through extended orbitals and the charge transfer between localized molecular sites (Marcus-Hush-Jortner Theory).
3. Methodological development to compute electron transfer rates in biomolecular systems within density functional theory. Application to: (i) electron exchange between two electron transfer proteins in an azurin dimer; (ii) hole exchange between two adjacent planes in stacked dimers of DNA and xDNA with different sequences.
4. Use of molecular dynamics simulations to sample the conformational effects on the electronic and optical properties of biological molecules.
5. Role of the solvent in the electronic structure and charge properties of DNAs and proteins. Investigation of a continuum solvent and discrete coordination water molecules.
6. Optical absorption and circular dichroism of chiral molecules including natural and modified DNAs.
7. DFT studies of the adsorption of organic molecules and biomolecules on metal surfaces. Different regimes of molecule-metal hybridization from chemisorption to weak interaction.
8. Electronic structure of organic and inorganic polymers that can serve as new nanowires for electronic applications.
9. Methodological development to address excited-state transport mechanisms, as well as dispersion interactions for a suitable description of molecule-molecule and molecule-inorganic coupling.
10. Ab-initio theory and empirical modeling of hybrid metal/semiconductor interfaces and nanoparticles (nano-dumbbells).
Many of these activities include direct collaboration with experimental groups for guidance and interpretation.

Biographical sketch

- Senior research staff member at CNR-NANO-S3, Modena, Italy (02/2010-).
- Senior research staff at CNR-INFM-S3, Modena, Italy (04/2009-01/2010).
- Research staff member at CNR-INFM-S3, Modena, Italy (06/2006-04/2009).
- Tenure Track Researcher at CNR-INFM-S3, Modena, Italy (01/2003-05/2006).
- Fixed-term Researcher, INFM Unit of Modena, Italy (12/1999-12/2002).
- INFM postdoc, Modena, Italy (12/1997-11/1999).
- DARPA postdoc, Xerox Palo Alto Research Laboratory, CA, USA (01/1996-01/1998).
1992-1995: PhD in Physics, University of Rome “Tor Vergata”, Rome, Italy. Defense 17/10/1996.
1986-1992: BSc & MSc in Physics, University of Rome “Tor Vergata”, Summa cum Laude. Defense 10/04/1992.
University of Southern California, Los Angeles, USA (3 weeks 05/2010).
Oak Ridge National Laboratory, USA (3 weeks 09/2008).
Hebrew Univ. Of Jerusalem, Israel (1 week 07/2008, 1 week 08/2007).
University of São Paulo, Brazil (3 weeks 12/2004, 3 weeks 12/2003, 4 weeks 12/2002, 2 months 04-05/2011).
Tel Aviv Univ., Israel (1 week 11/2004).
Princeton Univ., USA (2 weeks 08-09/2003, 1 month 03-04/2002, 1 month 10/2001).
- 6 PhD students
- 11 postdocs
- 3 undergraduate students
- 7 undergraduate internships
85 papers in international peer-reviewed journals. H-index = 20.
6 book chapters and 12 proceedings/newsletters.

Selected publications

1. E. Shapir, A. Calzolari, C. Cavazzoni, D. Ryndyk, G. Cuniberti, A. B. Kotlyar, R. Di Felice, D. Porath, “Electronic structure of single DNA molecules resolved by scanning tunneling spectroscopy”, Nature Materials 7, 68 (2008).
2. M. Cavallari, A. Garbesi, R. Di Felice, “Porphyrin intercalation in G4-quadruplexes by molecular dynamics simulations”, J. Phys. Chem. B 113, 13152 (2009).
3. A. Migliore, S. Corni, D. Varsano, M. L. Klein, R. Di Felice, “First-principles effective electronic couplings for hole transfer in natural and size-expanded DNA”, J. Phys. Chem. B 113, 9402 (2009).
4. A. Calzolari, G. Cicero, C. Cavazzoni, A. Catellani, R. Di Felice, S. Corni, “Hydroxyl-rich ?-sheet adhesion to the gold surface in water by first-principle simulations”, J. Am. Chem. Soc. 132, 4790-4795 (2010).

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