Rosa Di Felice

Professor of Physics and Astronomy and Quantitative and Computational Biology
Rosa Di Felice
Pronouns She / Her / Hers Email Office RRI 413J Office Phone (213) 740-2999

Center, Institute & Lab Affiliations

  • Rohslab, Associated Lab Member



  • Associate Professor (Research) of Physics and Astronomy, University of Southern California, Los Angeles, CA, USA (9/1/2013-8/31/2015).
  • Senior CNR research staff member at the Center S3, CNR-NANO Institute, Modena, Italy (04/2009-).
  • Member of the research staff of INFM-CNR at the National Center S3 in Modena, Italy (06/2006-04/2009).
  • Tenure Track INFM Researcher, INFM National Center S3, Modena, Italy (01/2003-05/2006).
  • Fixed-term INFM Researcher, Unit of Modena, Italy (12/1999-12/2002).
  • INFM Postdoctoral Research Assistant, Department of Physics, University of Modena and Reggio Emilia, Modena, Italy (12/1997-11/1999).
  • DARPA Postdoctoral Research Assistant, Xerox Palo Alto Research Laboratory, Palo Alto, CA, USA (01/1996-01/1998).



  • 1992-1995: PhD in Physics, University of Rome “Tor Vergata”, Rome, Italy. Defense 17/10/1996, University of Bologna, Bologna, Italy.
  • 1986-1992: BSc & MSc in Physics, University of Rome “Tor Vergata”, Summa cum Laude. Defense 10/04/1992, University of Rome “Tor Vergata”, Rome, Italy.



  • 1 year 2012: Dept. Biology, Molecular and Computational Biology section, University of Southern California, Los Angeles, CA, USA.
  • 3 months October-December 2012: Dept. Physics, University of Southern California, Los Angeles, CA, USA.
  • 3 weeks May 2010: Dept. Physics, University of Southern California, Los Angeles, CA, USA.
  • 3 weeks September 2008: CNMS at Oak Ridge National Laboratory, TN, USA.
  • 1 week July 2008: Institute of Physical Chemistry at the Hebrew University of Jerusalem (HUJI), Israel.
  • 1 week August 2007: Institute of Physical Chemistry, HUJI, Jerusalem, Israel.
  • 3 weeks December 2004 – January 2005: Department of Physics, University of São Paulo, Brazil.
  • 1 week November 2004: Tel Aviv University and Hebrew University of Jerusalem, Israel.
  • 3 weeks December 2003: Department of Physics, University of São Paulo, Brazil.
  • 2 weeks August-September 2003: Department of Chemistry, Princeton University, NJ, USA.
  • 1 month December 2002: Department of Physics, University of São Paulo, Brazil.
  • 1 month March-April 2002: Department of Chemistry, Princeton University, NJ, USA.
  • 1 month October 2001: Department of Chemistry, Princeton University, NJ, USA.
  • 2 months April-May 2001: Department of Physics, University of São Paulo, Brazil.


  • Research Keywords

    Theoretical biophysics, structure and electronic properties of DNA and proteins, conformational flexibility and thermodynamics, charge transfer in biological systems, molecule/surface interactions, biomolecular nanostructures, protein-DNA binding, hybrid materials and bio-nano-systems, Density Functional Theory (DFT), Molecular Dynamics (MD), Quantum Computation applied to problems in nanosciences.

    Detailed Statement of Research Interests


    Theoretical and computational physics of matter, with emphasis on ab-initio studies of biological molecules and 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 b-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. Application to DNA duplexes, triplexes, tetraplexes and duplexes with non-natural bases.

    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-based parametrization of classical force fields for modified nucleobases and for protein-surface and DNA-surface interaction.

    8      DFT studies of the adsorption of organic molecules and biomolecules on metal surfaces, with aromatic and alkylic molecules, in the diluted coverage range and in the range of self-assembled-monolayers: nucleobases/Au(111), amino-acids/Au(111), methanethiol/Au(111), pentacene/Cu(100), mercaptobenzoxazole/Cu(100), DPDI/Cu(111). Different regimes of molecule-metal hybridization from chemisorption to weak interaction.

    9      Molecular dynamics simulations of protein-binding DNA oligomers and of protein-DNA bound complexes.

    10   Electronic structure of organic and inorganic polymers that can serve as new nanowires for electronic applications. Free-standing polymers, interfaces with metal surfaces, and junctions with two metal electrodes. Current investigations are devoted to specific polymers MMX (metal-metal-halogen chains that coordinate various lateral organic groups) and MoSI compounds.

    11   Methodological development to address excited-state transport mechanisms, as well as dispersion interactions for a suitable description of molecule-molecule and molecule-inorganic coupling.

    12   Ab-initio theory and empirical modeling of the structure, electronic properties and optical excitations of hybrid metal/semiconductor interfaces and nanoparticles (nano-dumbbells).

    13   Impact of quantum computation on nanosciences spanning chemistry, materials science, physics and biology.

    Many of these activities include direct collaboration with experimental groups for guidance and interpretation. 

  • Committees

    • “PhD defense, Atanu Acharya, Chemistry, 10/18/2016”, 2016-2017

    Conferences Organized

    • Chair, Charge Transfer in Biosystems”, 07/2011
    • Chair, DNA-based Nanowires: on the Way from Biomolecules to Nanodevices”, 10/2005

    Editorships and Editorial Boards

    • Associate Editor, Scientific Reports”, 03/2013 – 12/2020
    • Associate Editor, European Physical Journal B”, 06/2008 – 12/2020