RESEARCH
Theoretical and computational condensed matter physics, with emphasis on abinitio studies of solid surfaces and
of bio/organic molecules interacting with the surfaces. Specific topics include:
 The role of equilibrium surface reconstructions in the epitaxial growth of widebandgap semiconductors (GaN and SiC).
Surface reactions to the metallorganic precursors.
 Capabilities, limits, and extensions of solid state computational tools to
biomolecules appealing for electronic applications. The
investigated biomolecules are: (i) supramolecular assemblies
of nucleotides, and (ii) copper metalloproteins.

Theory of charge mobility in biomolecules: links between the solidstatelike charge transport through extended orbitals ad the
charge transfer between localized molecular orbitals.
 DFT studies of the chemisorption of organic
molecules and biomolecules on metal surfaces, in the diluted coverage
range and in the range of selfassembledmonolayers: cysteine/Au(111) and
mercaptobenzoxazole/Cu(100).
LIST OF PUBLICATIONS
 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).
 A. Guijarro, O. Castillo, L. Welte, A. Calzolari, P. J.
Sanz Miguel, C. J. GómezGarcía, D. Olea, R. Di Felice,
J. GómezHerrero, and F. Zamora, "MMX as conductors from
single crystals to nanostructures", submitted (2009).
 L. Welte, A. Calzolari, R. Di Felice, F. Zamora,
and J GómezHerrero, "Highly conductive nanoribbons of coordination
polymers", submitted (2009).
 L. Nielsen, A. Holm, D. Varsano, U. Kadhane, S.
Hoffmann, R Di Felice, A. Rubio and S. Nielsen "Fingerprints
of bonding motifs in DNA duplexes of adenine and thymine
revealed from circular dichroism: synchrotron radiation
experiments and TDDFT calculations", J. Phys. Chem B
113, 9614 (2009).
 A. Migliore, S. Corni, D. Varsano, M. L. Klein, and R.
Di Felice "Firstprinciples effective electronic couplings
for hole transfer in natural and sizeexpanded DNA", J. Phys. Chem. B 113, 9402 (2009).
 D. Varsano, L. A. EspinosaLeal, X. Andrade, M.
A. L. Marques, R. Di Felice, and A. Rubio, "A gauge invariant method for molecular chiroptical properties in TDDFT", Phys. Chem. Chem. Phys. 11, 4481 (2009).
 R. de Paiva and R. Di Felice, "Electronic structure
of Au/CdSe(0001) and Au/CdSe(0001) interfaces", ACS Nano
2, 2225 (2008).
 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).
 F. Iori, R. Di Felice, E. Molinari, and S. Corni
"GolP: An Atomistic ForceField to Describe the Interaction
of Proteins With Au(111) Surfaces in Water", J. Comput.
Chem. 30, 1465 (2009).
 G. Brancolini and R. Di Felice, "Electronic properties
of metalmodified DNA base pairs", J. Phys. Chem. B
112, 14281 (2008).
 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).
 A. Guijarro, Os. Castillo, A. Calzolari, P. J. Sanz Miguel,
C. J. GómezGarcía, R. di Felice, and F. Zamora,
"Electrical conductivity in Platinumdimer columns",
Inorg. Chem. 47, 9736 (2008).
 A. Calzolari, R. Di Felice, S.S. Alexander, and F. Zamora, "Metallicity
in individual MMX chains", J. Am. Chem. Soc. 130, 5552 (2008).
 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).
 D. Varsano, A. Garbesi and R. Di Felice, "Ab
initio optical absorption spectra of sizeexpanded xDNA
base assemblies", J. Phys. Chem. B 111,
14012 (2007).
 C. Baldacchini, C. Mariani, M.G. Betti, I. Vobornik, J. Fujii, E. Annese,
G. Rossi, A. Ferretti, A. Calzolari, R. Di Felice, A. Ruini, E. Molinari,
"Symmetry lowering of pentacene molecular states interacting with a Cu Surface",
Phys. Rev. B 76, 245430 (2007).
 A. SettyVenkat, S. Corni, R. Di Felice, “Electronic
ccoupling between Azurin and Gold at different protein/substrate
orientations”, Small 3, 1431 (2007).
 H. Cohen, T. Sapir, N. Borovok, T. Molotsky, R. Di Felice, A. B.
Kotlyar, and D. Porath, “Polarizability of G4DNA Observed by EFM measurements”,
Nano Lett. 7, 981 (2007).
 A. Migliore, S. Corni, R. Di Felice, and E. Molinari, “Watermediated
electron transfer between protein redox centers”, J. Phys. Chem. B
111, 3774 (2007).
 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).
 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).
 R. Di Felice, “DNAbased Nanoelectronics”, invited chapter to be
published in “Nanobioelectronics for electronics, biology and medicine”, A.
Offenhauser and R. Rinaldi eds., Springer series “Nanostructure Science and
Technology”, 2006.
 R. Di Felice and D. Porath, “DNAbased Nanoelectronics”, invited
chapter to be published in “NanoBioTechnology: BioInspired devices and materials
of the future”, O. Shoseyov and I. Levy eds., Humana Press, Totowa (NJ, USA),
2006.
 A. Calzolari and R. Di Felice, "Surface functionalization through adsorption
of organic molecules", J. Phys.: Cond Matt. 19,
305018 (2007).
 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).
 M. Petrilli, S. Corni, and R. Di Felice, “Hyperfine and electronic
properties in Azurin by means of PAW DFT calculations”, submitted (2005).
 D. Varsano, R. Di Felice, M. A. L. Marques, and A. Rubio, “A TDDFT
study of excited states of DNA bases and base assemblies”, J. Phys. Chem.
B 110, 7129 (2006).
 M. Cavallari, A. Calzolari, A. Garbesi, and R. Di Felice, "Stability and
Migration of Metal Ions in G4wires by Molecular Dynamics Simulations", J. Phys. Chem B 110, 26337 (2006).
 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. 485507,
ed. by Evgeni B. Starikov, James P. Lewis and Shigenori Tanaka, Elsevier (2006).
 A. Migliore, S. Corni, R. Di Felice, and E. Molinari, "FirstPrinciples
DFT Calculations of Electron Transfer Rates in Azurin Dimers”, J. Chem.
Phys. 124, 064501 (2006)
 R. Di Felice, A. Calzolari, A. Garbesi, S. S. Alexandre, and J. M.
Soler, "Straindependence of the electronic properties in periodic quadruple
helical G4wires", J. Phys. Chem. B 109, 22301(2005).
 A. Ferretti, A. Calzolari, R. Di Felice, F. Manghi, "First principles
theoretical description of transport including electronelectron correlation,
Phys. Rev. B 72, 125114 (2005).
 A. Bramanti, P.P. Pompa, G. Maruccio, F. Calabi, V. Arima, R. Cingolani,
R. Rinaldi, S. Corni, R. Di Felice, and F. De Rienzo, “Azurin for Biomolecular
Electronics: a Reliability Study”, Jap. J. Appl. Phys. 44, 6864
(2005) .
 P. P. Pompa, A. Bramanti, G. Maruccio, R. Cingolani, F. De Rienzo, S. Corni,
R. Di Felice, and R. Rinaldi, “Retention of nativelike conformation
by proteins embedded in high external electric fields”, J. Chem. Phys.
122, 181102 (2005).
 C. Sbraccia, C. A. Pignedoli, A. Catellani, R. Di Felice, P. L.Silvestrelli,
F. Toigo, F. Ancilotto, and C. M. Bertoni, "Acetilene on Si(111) from computer
simulations", Comput. Phys. Comm. 169, 32 (2005).
 R. Di Felice and S. Corni, "Computational approach to study electrontransfer
proteins: Azurin for biomolecular devices", Computer Physics Comm.
169, 9 (2005).
 H. Zhang, A. Calzolari, and R. Di Felice, "Ferromagnetic alignment
of metal ions in a DNAmimic double helix", J. Phys. Chem. B 109,
15345 (2005).
 M.C. Righi, C.A. Pignedoli, R. Di Felice, C.M. Bertoni, and A. Catellani,
"Kinetic Monte Carlo simulations of C diffusion on \sqrt{3}x\sqrt{3} betaSiC(111)
based on abinitio calculations", Comput. Phys. Comm. 169, 50
(2005).
 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 fieldeffect transistors: report and model of a prototype",
Adv. Mater. 17, 816 (2005).
 R. Di Felice, C. M. Bertoni, C. A. Pignedoli, and A. Catellani, “Hydrogen
induced metallization of betaSiC(100)(3x2) revisited by means of first principles
calculations”, Phys. Rev. Lett. 94, 116103 (2005).
 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 nanojunctions", Phys. Rev. Lett. 94, 116802
(2005).
 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 ).
 A. Ferretti, and R. Di Felice, "Electron delocalization at the hybrid
aromaticthiol/Cu(100) interface", Phys. Rev. B. 70, 115412
(2004).
 S. Corni, R. Di Felice, and E. Molinari, "On the electronic structure
analysis for one redoxactive molecule", Chem Phys. Lett. 393,
118 (2004).
 M.C. Righi, C.A. Pignedoli, R. Di Felice, A. Catellani, and C.M.
Bertoni, "Combined ab initio and kinetic Monte Carlo simulation of c diffurion
on Sqrt(3)xSqrt(3) betaSiC(111) surface, Phys. Rev. B 71, 075303
(2005).
 S. Corni, F. De Rienzo, R. Di Felice, and E. Molinari, "Redox activity
at the Azurin active site by means of abinitio electronic structure calculations",
Int. J. Quantum Chem. 102, 328 (2005).
 R. Di Felice, A. Calzolari, H. Zhang, "Towards metalated DNAbased
structures", Nanotechnology. 15, 1256 (2004).
 V. Yu. Aristov, P. Soukiassian, A. Catellani, R. Di Felice, G. Galli,
"Experimental and theoretical electronic structure determination of the betaSiC(001)c(4
x 2) surface reconstruction", Phys. Rev. B 69, 245326 (2004).
 C. Sbraccia, C. A. Pignedoli, A. Catellani, R. Di Felice, P. L. Silvestrelli,
F. Toigo, F. Ancilotto, and C. M. Bertoni, “Chemisorption sites and reaction
pathways for acetylene on Si(111)7x7)”, Surf. Sci. 557, 80
(2004).
 A. Calzolari, R. Di Felice, and E. Molinari, "Electronic properties
of guaninebased nanowires", Sol. St. Commun. 113, 577
(2004)  Special Issue on "New advances on collective phenomena in onedimensional
systems", Ed. by H. Grabert and V. Pellegrini.
 R. Di Felice, A. Ferretti, C. Mariani, M.G. Betti, C. Baldacchini,
V. Di Castro, "SurfaceScience Approach to the Study of Mercaptobenzoxazole
on Cu(100)", Surf. Sci. 566568, 579 (2004).
 C. A. Pignedoli, R. Di Felice, C. M. Bertoni, "Surface Effects
in GaN Growth", Surf. Sci. 547, 63 (2003)
 R. Di Felice and A. Selloni, "Adsorption Modes of Cysteine on Au(111):
Thiolate, AminoThiolate, Disulfide", J. Chem. Phys. 120,
4906 (2004).
 A. Calzolari, R. Di Felice, E. Molinari, and A. Garbesi, "Electron
channels in biomolecular nanowires", J. Phys. Chem. B 108,
2509 (2004). Correction: J. Phys. Chem. B 108, 13058 (2004).
 V. De Renzi, R. Di Felice, D. Marchetto, R. Biagi, U. Del Pennino,
A. Selloni, "Ordered (3x4) High Density Phase of Methylthiolate on Au(111)",
J. Phys. Chem. B. (Lett.) 108, 16 (2004).
 M. C. Righi, C. A. Pignedoli, A. Catellani, R. Di Felice, and C.
M. Bertoni, "Ab initio simulations of homoepitaxial SiC growth", Phys.
Rev. Lett. 91, 136101 (2003).
 Danny Porath, Gianaurelio Cuniberti, Rosa Di Felice, "Charge Transport in
DNAbased Devices", in "Long Range Charge Transfer in DNA", ed. Gary
Schuster, Topics in Current Chemistry 237, p. 183227, SpringerVerlag,
Heidelberg (2004).
 R. Di Felice, A. Selloni, and E. Molinari, "A DFT study of cysteine
adsorption on Au(111)", J. Phys. Chem B 107, 1151 (2003).
 R. Rinaldi, A Biasco, G. Maruccio, R. Cingolani, D. Alliata, L. Andolfi,
P. Facci, F. De Rienzo , R. Di Felice, E. Molinari, M. Verbeet and
G. Canters, "Electronic rectification in protein devices", Appl. Phys.
Lett. 82, 472 (2003).
 R. Di Felice, C. A. Pignedoli, C. M. Bertoni, A. Catellani, P. L.
Silvestrelli, C. Sbraccia, F. Ancilotto, M. Palummo, and O. Pulci, "AbInitio
Investigation of the Adsorption of Organic Molecules at Si(111) and Si(100)
Surfaces", Surf. Sci. 532535, 982 (2003).
 R. Rinaldi, A. Biasco, G. Maruccio, R. Cingolani, D. Alliata, L. Andolfi,
P. Facci, F. De Rienzo, R. Di Felice, and E. Molinari, "Solid state
molecular rectifier based on self organized metalloproteins", Adv. Mat.
14, 1453 (2002).
 M.C. Righi, C.A. Pignedoli, G. Borghi, R. Di Felice, C.M. Bertoni,
and A. Catellani, "Surface induced stacking transition at SiC(0001)", Phys.
Rev. B 66, 045320 (2002).
 A. Calzolari, R. Di Felice, E. Molinari, and A. Garbesi, "GQuartet
Biomolecular Nanowires", Appl. Phys. Lett. 80, 3331 (2002).
 A. Calzolari, R. Di Felice, E. Molinari, and A. Garbesi, "Selfassembled
guanine ribbon as widebandgap semiconductors", Physica E 13,
1236 (2002).
 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 Selforganized Deoxyguanosine nanocrystals", pp
184192, in "Molecular Electronics II", edited by A. Aviram, M. Ratner,
V. Mujica, Annals of the New York Academy of Science (Vol. 60), April 2002.
 R. Di Felice, A. Calzolari, E. Molinari, and A. Garbesi, "Abinitio
study of model guanosine assemblies: The role of pipi coupling and band transport",
Phys. Rev. B 65, 045104 (2002).
 C. A. Pignedoli, R. Di Felice, and C. M. Bertoni, "Dissociative
chemisorption of NH_3 molecules on GaN(0001) surfaces " Phys. Rev.
B 64, 113301 (2001).
 A. Calzolari, C.A. Pignedoli, R. Di Felice, C.M. Bertoni, and A.
Catellani, "Theory of Cs adsorption on InAs(110)", Surf. Sci.
491, 265 (2001).
 C.A. Pignedoli, R. Di Felice, and C.M. Bertoni, "The dissociative
chemisorption of NH3 molecules in the frame of GaN growth", Proc. 25th Int.
Conf. Phys. Semicond., Osaka 2000, pp. 14991500, edited by N. Miura and T.
Ando, Springer (2001).
 R. Di Felice, and J.E. Northrup, "Theory of Al2O3(0001) surfaces
and their employment as a substrate for nitride growth", Proc. 25th Int. Conf.
Phys. Semicond., Osaka 2000, pp. 281282, edited by N. Miura and T. Ando,
Springer (2001).
 R. Rinaldi, E. Branca, R. Cingolani, R. Di Felice, E. Molinari,
S. Masiero, G.P. Spada, G. Gottarelli, and A. Garbesi, "Electronic characteristics
of a DNAbased nanogate", Proc. 25th Int. Conf. Phys. Semicond Osaka
2000, edited by N. Miura and T. Ando, Springer Berlin (2001).
 C. M. Bertoni, G. Roma, and R. Di Felice, Electronic Structure of
Adsorbates on Surfaces. Adsorption on Semiconductors., in Handbook of Surfaces
II, pp. 247283, editors M. Scheffler and K. Horn, Elsevier, March 2000.
 U. Hohenester, R. Di Felice, E. Molinari, and F. Rossi, Microscopic
Theory of the Excitonic Absorption of In_{x}Ga_{1x}N Quantum Dots in In_{y}Ga_{1y}N
Layers, Physica E 7, 934 (2000).
 A. Calzolari, C. A. Pignedoli, R. Di Felice, C. M. Bertoni, and
A. Catellani, Firstprinciple investigation of the formation of Csdimerchains
upon adsorption on InAs(110), Surf. Sci. 454456, 207
(2000).
 A. Catellani and R. Di Felice, Early stages of deposition of nitrides
on cubic silicon carbide: a theoretical study, Phys. Stat. Sol. (a) 177,
99 (2000).
 R. Di Felice and J. E. Northrup, Theory of the clean and hydrogenated
Al_{2}O_{3}(0001)(1x1) surfaces, Phys. Rev. B 60, R16287 (1999).
 U. Hohenester, R. Di Felice, E. Molinari, and F. Rossi, Optical
spectra of nitride quantum dots: quantum confinement and electronhole coupling,
Appl. Phys. Lett. 75, 3449 (1999).
 R. Di Felice, C. M. Bertoni, and A. Catellani, Firstprinciples
study of betaAlN thin films on betaSiC(001), Appl. Phys. Lett. 74,
2137 (1999).
 R. Di Felice and J. E. Northrup, Energetics of AlN thin films on
the Al_{2}O_{3}(0001) surface, Appl. Phys. Lett. 73, 936 (1998).
 C. M. Bertoni, R. Di Felice, and C. A. Pignedoli, Firstprinciples
simulations of molecular processes at semiconductor surfaces, Il Nuovo
Cimento 20, 967 (1998).
 R. Di Felice and J. E. Northrup, Theory of the AlN/SiC(1010) interfaces,
Phys. Rev. B 56, 9213 (1997).
 J. E. Northrup, R. Di Felice, and J. Neugebauer, Energetics of H
and NH_{2} on GaN(1010) and implications for the origin of nanopipe defects,
Phys. Rev. B 56, R4325 (1997).
 J. E. Northrup, R. Di Felice, and J. Neugebauer, Atomic structure
and stability of AlN(0001) and (0001) surfaces, Phys. Rev. B 55,
13878 (1997).
 R. Di Felice, J. E. Northrup, and J. Neugebauer, Energetics of AlN
thin films and the implications for epitaxial growth on SiC, Phys. Rev.
B 54, R17351 (1996).
 R. Di Felice, J. E. Northrup, and J. Neugebauer, Energetics of AlN
epitaxial wetting layers on SiC(0001), published in: IIIV Nitrides, MRS Symposia
Proceedings 449, edited by T. Moustakas, B. Monemar, I. Akasaki, and F. Ponce
(MRS, Pittsburgh, Pennsylvania, 1996).
 R. Di Felice, M. L. Mantovani, and C. M. Bertoni, Abinitio Molecular
Dynamics calculations: a parallel implementation of the CarParrinello method,
Proceedings of the 4^{th} Euromicro Workshop on Parallel and Distributed Processing,
Braga, Portugal (1996).
 A. I. Shkrebtii, R. Di Felice, C. M. Bertoni, and R. Del Sole, Abinitio
study of structure and dynamics of the Si(100) surface, Phys. Rev. B
51, R11201 (1995).
 C. M. Bertoni and R. Di Felice, Basic Principles of Surface Science,
Surf. Rev. and Lett. 2, 817 (1995).
 A. I. Shkrebtii, C. M. Bertoni, R. Di Felice, and R. Del Sole, Atomic
and Electronic Structure, Phonons and Optical Properties of Si(100) at 300
K and 900 K, Proceedings of the 22^{nd} International Conference on the Physics
of Semiconductors, Vancouver, Canada (1994).
 R. Di Felice, A. I. Shkrebtii, F. Finocchi, C. M. Bertoni, and G.
Onida, Surface vibrations at clean and hydrogenated GaAs(110) from abinitio
molecular dynamics, J. of Electr. Spectr. and Rel. Phen. 64/65,
697 (1993).
 C. M. Bertoni, A. I. Shkrebtii, R. Di Felice, and F. Finocchi, Structural
and Dynamical Properties of Surfaces From abinitio Molecular Dynamics, Progr.
in Surf. Sci. 42, 319 (1993).
 R. Di Felice, A. I. Shkrebtii, F. Finocchi, and C. M. Bertoni, Structural,
Dynamical and Electronic Properties of Clean and Hydrogenated GaAs(110) Surfaces
from abinitio Molecular Dynamics'', Proceedings of the 21^{st} International
Conference on the Physics of Semiconductors, Beijing, China (1992).
 M. Buongiorno Nardelli, F. Finocchi, M. Palummo, R. Di Felice, C.
M. Bertoni, F. Bernardini, and S. Ossicini, Hydrogen covered Si(111) surfaces,
Surf. Sci. 269/270, 879 (1992).
OTHER PUBLICATIONS
 A. Calzolari, R. Di Felice, and C. Cavazzoni,
"Ultrafreddo e simulazioni per esplorare la struttura elettronica
del DNA", Notizie dal CINECA 60, 3 (2008);
cover  text
 R. Di Felice, M.C. Righi, C.A. Pignedoli, C.M. Bertoni, A. Catellani,
“First principles description of C, Si, and H adsorption on bSiC surfaces”,
Science and Supercomputing at CINECA – Report 2005, pg. 443 (2006).
 R. Di Felice, A. Calzolari, H.Y. Zhang, M. Cavallari, E. Molinari,
A. Garbesi, “Simulation of DNA derivatives and mimics”, Science and Supercomputing
at CINECA – Report 2005, pg. 643 (2006).
 R. Di Felice and D. Porath, “Visions in BioMolecular NanoElectronics
in FP7”, Enano Newsletter 3, 9 (2006). http://www.phantomsnet.net
