1. S. Nandi, C. Coane, A.-E. Villegas, A. Ray, R. Di Felice, “The impact of G-quadruplex dynamics on inter-tetrad electronic couplings: a hybrid computational study”, Phys. Chem. Chem. Phys. 24, 22513 (2022). Selected as a 2022 HOT PCCP article. 
    2. M. Mantela, C. Simserides, R. Di Felice, “LCAO electronic structure of nucleic acid bases and other heterocycles and transfer integrals in B-DNA, including structural variability, Materials 14, 4930 (2021). 
    3. C. Aiello, D. Awschalom, H. Bernien, T. Bower-Thomas, K. Brown, T. Brun, J. Caram, E. Chitambar, R. Di Felice, K. Edmonds, M. Fox, H. Lewandowski, D. McClure, J. Palsberg, G. Passante, K. Pudenz, C. Richardson, J. Rosenberg, R. Ross, M. Saffman, M. Singh, D. Steuerman, C. Stark, J. Thijssen, N. Vamivakas, J. Whitfield, B. Zwicki, “Achieving a quantum smart workforce”, Quantum Sci. Technol. in press (2021). 
    4. M. Mantela, A. Morphis, K. Lambropoulos, C. Simserides, R. Di Felice, “Effects of structural dynamics on charge carrier transfer in B-DNA: a combined MD and RT-TDDFT study”, J. Phys. Chem. B 125, 3986 (2021). 
    5. Ilaria SIloi, Virginia Carnevali, Bibek Pokharel, M. Fornari, R. Di Felice, “Investigating the Chinese Postman Problem on a Quantum Annealer”, Quantum Machine Intelligence 3, 3 (2021). 
    6. Virginia Carnevali, Ilaria Siloi, R. Di Felice, M. Fornari, “Vacancies in graphene: an application of adiabatic quantum optimization”, Phys. Chem. Chem. Phys. 22, 27332-27337 (2020). 
    7. Samuel Lara-Gonzalez, Ana Carolina Dantas Machado, Satyanarayan Rao, Andrew A. Napoli, Jens Birktoft, Rosa Di Felice, Remo Rohs, Catherine L. Lawson, “The RNA Polymerase a Subunit Recognizes the DNA Shape of the Upstream Promoter Element”, Biochemistry 59, 4523−4532 (2020). 
    8. Ana Carolina Dantas Machado,  Brendon H Cooper,  Xiao Lei,  Rosa Di Felice,  Lin Chen,  Remo Rohs, “Landscape of DNA binding signatures of myocyte enhancer factor-2B reveals a unique interplay of base and shape readout”, Nucleic Acids Research 48, 8529-8544 (2020). 
    9. Angana Ray and Rosa Di Felice, “Protein-Mutation-Induced Conformational Changes of the DNA and Nuclease Domain in CRISPR/Cas9 Systems by Molecular Dynamics Simulations”, J. Phys. Chem. B 124, 2168 (2020).
    10. Angana Ray and Rosa Di Felice, “Molecular simulations have boosted knowledge of CRISPR/Cas9: A Review”, Journal of Self-Assembly and Molecular Electronics 7, 45 (2019).
    11. G. Brancolini, L. Bellucci, M.C. Maschio, R. Di Felice, S. Corni, “Protein and peptide interactions with nanosctructured gold surfaces: a challenge for nanoscience”, submitted for publication in Current Opinions in Colloid and Interface Science, October 2018.
    12. R. D. Teo, B. J. G. Rousseau, E. R. Smithwick, R. Di Felice, D. N. Beratan, A. Migliore, “Delineating the mechanisms of DNA-mediated signaling between [4Fe4S] proteins”, Chem.5, 1-16 (2019). DOI:10.1016/j.chempr.2018.09.026.
    13. M. Rosa, R. Di Felice, S. Corni, “Adsorption mechanisms of nucleobases on the hydrated Au(111) surface”, Langmuir, in press (2018). Published online May 3, 2018. DOI:10.1021/acs.langmuir.8b00065.
    14. R. Li, R. Di Felice, R. Rohs, D. Lidar, “Quantum versus classical machine learning applied to a simplified computational biology problem”, NPJ QI 4, 14 (2018). DOI: 10.1038/s41534-018-0060-8.
    15. N. Tangprasertchai, X. Zhang, R. Di Felice, I. Slaymaker, C. Vazquez Reyes, W. Jiang, R. Rohs, P. Qin, “CRISPR-Cas9 mediated DNA unwinding detected using site-directed spin labeling”, ACS Chem. Biol. 12, 1489 (2017). DOI: 10.1021/acschembio.6b01137.
    16. L. Bellucci, G. Bussi, R. Di Felice, S. Corni, “Fibrillation-prone conformations of the amyloid-b-42 peptide at the gold/water interface”, Nanoscale 9, 2279 (2017). DOI: 10.1039/C6NR06010B.
    17. W. Sun, D. Varsano, R. Di Felice, “Effect of G-quadruplex topology on Electronic Transfer Integrals”, Nanomaterials 6, 184 (2016).
    18. S. Mohn, N. Stolyarchuk, T. Markurt, R. Kirste, M. P. Hoffmann, R. Collazo, A. Courville, R. Di Felice, Z. Sitar, P. Vennéguès, M. Albrecht, “Polarity control in Group-III-Nitrides beyond Pragmatism”, Phys. Rev. Applied 5, 054004 (2016).
    19. X. Zhang, C. Xu, R. Di Felice, J. Sponer, B. Islam, P. Stadlbauer, Y. Ding, L. Mao, Z. Mao, P. Qin, “Conformations of Human Telomeric G-Quadruplex Studied Using a Nucleotide-Independent Nitroxide Label”, Biochem. 55, 360-372 (2016). DOI: 10.1021/acs.biochem.5b01189.
    20. M. Rosa, D. Koch, S. Corni, R. Wade, R. Di Felice, “Docking of DNA duplexes on a gold surface”, J. Self-Assembly and Molec. Electr. 3, 1-18 (2015).
    21. M. Rosa, S. Corni, R. Di Felice, “van der Waals effects at molecule-metal interfaces”, Phys. Rev. B 90, 125448 (2014). DOI 10.1103/PhysRevB.00.005400.
    22. Gideon I. Livshits, Avigail Stern, Dvir Rotem, Natalia Borovok, Gennady Eidelshtein, Agostino Migliore, Erika Penzo, Shalom J. Wind, Rosa Di Felice, Spiros Skourtis, Juan Carlos Cuevas, Leonid Gurevich, Alexander B. Kotlyar, Danny Porath, “Long-range charge transport in single G-quadruplex DNA molecules”, Nature Nanotech. 9, 1040 (2014). DOI: 10.1038/NNANO.2014.246
    23. M. Rosa, S. Corni, R. Di Felice, “Correction to ‘A Density Functional Theory Study of Cytosine on Au(111)’”, J. Phys. Chem. C 118, 16301 (2014). DOI: 10.1021/jp5058176.
    24. W. Sun, A. Ferretti, D. Varsano, G. Brancolini, S. Corni, R. Di Felice, “Electron Transfer Rates at a Bio-Inorganic Interface”, J. Phys. Chem. C 118, 18820 (2014). DOI: 10.1021/jp507346a.
    25. M. Rosa, S. Corni, R. Di Felice, “Enthalpy-Entropy Tuning in the Aggregation of Nucleobases at the Au(111) Surface”, J. Chem. Theory Comput. 10, 1707 (2014). DOI: 10.1021/ct401117g.
    26. V. Ngo, R. Di Felice, S. Haas, “Ion Selectivity and Conduction of a synthetic tetramolecular G-quadruplex”, J. Phys. Chem. B 118, 864 (2014). DOI: 10.1021/jp408071h.
    27. R. Dong, A. Calzolari, R. Di Felice, A. El-Shafei, M. Hussain, M. Buongiorno Nardelli, “Optical enhancement in heteroleptic Ru(II) isomeric dyes with extended carbazole antennas”, J. Phys. Chem. C 118, 8747 (2014). DOI: 10.1021/jp409733a.
    28. S. Casalini, M. Berto, F. Leonardi, A. Operamolla, C. A. Bortolotti, M. Borsari, W. Sun, R. Di Felice, S. Corni, C. Albonetti, O. Hassan Omar, G. M. Farinola, F. Biscarini, “Self-Assembly of mono-/bi-dentate oligoarylene thiols onto polycrystalline Au”, Langmuir 29, 13198 (2013). DOI: 10.1021/la402217c.
    29. G. Brancolini, A. Migliore, S. Corni, M. Fuentes-Cabrera, F. J. Luque, R. Di Felice, “Dynamical treatment of charge transfer through duplex nucleic acids containing modified adenines”, ACS Nano 7, 9396 (2013). DOI: 10.1021/nn404165y.
    30. W. Sun, S. Corni, R. Di Felice, “Reactivity of the ZnS() surface to small organic ligands by density functional theory”, J. Phys. Chem. C 117, 16034 (2013). DOI: 10.1021/jp801542s.
    31. P. O. Heidarsson, M. R. Otazo, L. Bellucci, A. Mossa, A. Imparato, E. Paci, S. Corni, R. Di Felice, B. B. Kragelund, C. Cecconi, “Single-molecule folding mechanism of an EF-hand neuronal calcium sensor”, Structure 21, 1812 (2013). DOI: 10.1016/j.str.2013.07.022.
    32. L. Bellucci, S. Corni, R. Di Felice, E. Paci, “The Structure of Neuronal Calcium Sensor-1 in Solution Revealed by Molecular Dynamics Simulations”, PloS ONE 8, e74383 (2013). DOI: 10.1371/journal.pone.0074383.
    33. M. Rosa, S. Corni, R. Di Felice, “The interaction of DNA bases with the Au(111) surface”, J. Chem. Theory Comput. 9, 4552(2013). DOI: 10.1021/ct4002416.
    34. T. Zhou, L. Yang, Y. Lu, I. Dror, A. C. Dantas Machado, T. Ghane, R. Di Felice, R. Rohs, “DNAshape: high-throughput prediction of DNA shape on a genomic scale”, Nucl. Acids Res. 41, W56-W62 (2013). doi:10.1093/nar/gkt437.
    35. S. P. Hancock, T. Ghane, D. Cascio, R. Rohs, R. Di Felice, R. C. Johnson, “Control of DNA Minor Groove Width and Fis Protein Binding by the Purine 2-amino Group”, Nucl. Acids Res. 41, 6750-6760 (2013). doi:10.1093/nar/gkt357.
    36. Marta Rosa, Wenming Sun, Rosa Di Felice, “Interaction of DNA Bases with Gold Substrates”, J. Self-Assembly and Molec. Electronics 1, 41 (2013).
    37. L. Bellucci, G. Brancolini, A. Calzolari, O. Carrillo Parramon, S. Corni, R. Di Felice, “Proteins and Peptides at Gold Surfaces: Insights from Atomistic Simulations”, ACS Symposium Series 1120, 229 (2012).
    38. Wenming Sun and Rosa Di Felice, “The nature of the interaction of natural and size expanded guanine and gold clusters: a DFT study”, J. Phys. Chem. C 116, 24954-24961 (2012). DOI: 10.1021/jp3079277.
    39. M. Rosa, S. Corni, R. Di Felice, “A Density Functional Theory Study of Cytosine on Au(111)”, J. Phys. Chem. C 116, 21366 (2012). DOI: 10.1021/jp305833c.
    40. T. Ghane, G. Brancolini, D. Varsano, R. Di Felice, “The optical properties of triplex DNA from Time-Dependent Density Functional Theory”, J. Phys. Chem. B 116, 10693 (2012). DOI: 10.1021/jp304818s.
    41. M. H. Lee, G. Brancolini, R. Gutiérrez, R. Di Felice, and G. Cuniberti, “Probing charge transport in oxidatively damaged DNA-sequences under the influence of structural fluctuations”, J. Phys. Chem. B 116, 10977 (2012). DOI: 10.1021/jp2091544.
    42. Gonzalo Givaja, Oscar Castillo, Eva Mateo, Almudena Gallego, Carlos J. Gómez-García, Arrigo Calzolari, Rosa Di Felice, Félix Zamora, “Electrical Behaviour of Heterobimetallic MM ́X-Chain Polymers PtM(EtCS2)4I (M = Ni, Pd)”, Chem.: A Eur. J. 18, 15476 (2012). DOI: 10.1002/chem.201200995.
    43. Errez Shapir, Alexander B. Kotlyar, Giorgia Brancolini, Rosa Di Felice and Danny Porath, “Energy gap reduction in DNA by complexation with metal ions”, Adv. Mater. 23, 4290(2011). DOI: 10.1002/adma.201101100.
    44. Ehud Shaviv, Olaf Schubert, Marcelo Alves dos Santos, Guido Goldoni, Rosa Di Felice, Fabrice Vallee, Natalia Del Fatti, Uri Banin, Carsten Soennichsen, “The absorption properties of metal-semiconductor hybrid nanoparticles”, ACS Nano 5, 4712 (2011). DOI: 10.1021/nn200645h.
    45. Giorgia Brancolini and Rosa Di Felice, “Combined effects of metal complexation and size expansion in the electronic structure of DNA base pairs”, J. Chem. Phys. 134, 205102 (2011).
    46. Rosa Di Felice and Stefano Corni, “Simulation Of Peptide/Surface recognition”, J. Phys. Chem. Lett. 2, 1510 (2011).
    47. Errez Shapir, Lior Sagiv, Tanya Molotsky, Alexander B. Kotlyar, Rosa Di Felice and Danny Porath, “Electronic Structure of G4-DNA by Scanning Tunneling Spectroscopy”, J. Phys. Chem. C 114, 22079 (2010).
    48. Arrigo Calzolari, Giancarlo Cicero, Carlo Cavazzoni, Alessandra Catellani, Rosa Di Felice and Stefano Corni, “Hydroxyl-rich b-sheet adhesion to the gold surface in water by first-principle simulations”, J. Am. Chem. Soc. 132, 4790-4795 (2010). DOI: 10.1021/ja909823n.
    49. Rosangela de Paiva and Rosa Di Felice, “Density Functional Theory Calculations of Ultra-thin Epitaxial Au Overlayers on CdS(0001) and CdS(0001)”, J. Phys. Chem. C 114, 3998 (2010). DOI: 10.1021/jp910337b.
    50. Marcelo Alves dos Santos, Rosa Di Felice and Guido Goldoni, “Dielectric functions of CdSe and CdS semiconductor nanoparticles from the optical absorption spectra”, J. Phys. Chem. C 114, 3776 (2010). DOI: 10.1021/jp910337b.
    51. Alejandro Guijarro, Oscar Castillo, Lorena Welte, Arrigo Calzolari, Pablo J. Sanz Miguel, Carlos J. Gómez-Garcia, David Olea, Rosa di Felice, Julio Gómez-Herrero, Felix Zamora, “MMX as conductors: from single crystals to nanostructures”, Adv. Funct. Mater. 20, 1451(2010).
    52. Ori Cohavi, Stefano Corni, Francesca De Rienzo, Rosa Di Felice, Kay E. Gottschalk, Martin Höfling, Daria Kokh, Elisa Molinari, Gideon Schreiber, Alexander Vaskevich, Rebecca C. Wade, “Protein-surface interactions: challenging experiments and computations”, J. Molecular Recogn. 23, 259 (2010). DOI: 10.1002/jmr.993.
    53. Lorena Welte, Arrigo Calzolari, Rosa Di Felice, Felix Zamora, Julio Gómez-Herrero, “Highly conductive nanoribbons of coordination polymers”, Nature Nanotech. 5, 110 (2010). DOI: 10.1038/NNANO.2009.354.
    54. Álvaro Vazquez-Mayagoita, Oscar Huertas, Giorgia Brancolini, Agostino Migliore, Bobby G. Sumpter, Modesto Orozco, F. Javier Luque, Rosa Di Felice, Miguel Fuentes-Cabrera, “Ab initio Study of the Structural, Tautomeric, Pairing and Electronic Properties of Seleno-Derivatives of Thymine”, J. Phys. Chem. B 113, 14465 (2009).
    55. Manuela Cavallari, Anna Garbesi and Rosa Di Felice, “Porphyrin intercalation in G4-quadruplexes by molecular dynamics simulations”, J. Phys. Chem. B 113, 13152 (2009). DOI: 10.1021/jp9039226.
    56. Rosa Di Felice, Stefano Corni, Elisa Molinari, “Computational challenges about nanosctructures and biosystems at surfaces”, Il Nuovo Cimento C 32, 57 (2009). DOI: 10.1393/ncc/i2009-10370-3.
    57. Dmitry Ryndyk, Errez Shapir, Arrigo Calzolari, Danny Porath, Rosa Di Felice, and Giovanni Cuniberti, “STM spectroscopy of single DNA molecules”, ACS Nano 3, 1651 (2009). DOI: 10.1021/nn800238g.
    58. Lisbeth Munksgaard Nielsen, Anne I.S. Holm, Daniele Varsano, Umesh Kadhane, Søren Vrønning Hoffmann, Rosa Di Felice, Angel Rubio, and Steen Brøndsted 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). DOI: 10.1021/jp9032029.
    59. Agostino Migliore, Stefano Corni, Daniele Varsano, Michael L. Klein and Rosa Di Felice, “First-principles effective electronic couplings for hole transfer in natural and size-expanded DNA”, J. Phys. Chem. B 113, 9402 (2009). DOI: 10.1021/jp904295q.
    60. Francesco Iori, Rosa Di Felice, Elisa Molinari, Stefano Corni,  “GolP: an atomistic force-field to describe the interaction of proteins with Au(111) surfaces in water”, J. Comput. Chem. 30, 1465 (2009).
    61. Daniele Varsano, Leonardo A. Espinosa-Leal, Xavier Andrade, Miguel A. L. Marques, Rosa Di Felice, Angel Rubio, “A gauge invariant method for molecular chiroptical properties in TDDFT”, Phys. Chem. Chem. Phys. 11, 4481 (2009). DOI: 10.1039/b903200B.
    62. Rosangela de Paiva and Rosa Di Felice, “Electronic structure of Au/CdSe interfaces”, ACS Nano 2, 2225 (2008).
    63. Alejandro Guijarro, Oscar Castillo, Arrigo Calzolari, Pablo J. Sanz Miguel, Carlos J. Gómez-García, Rosa Di Felice, Félix Zamora, “Electrical conductivity in Platinum-dimer columns”, Inorganic Chemistry 47, 9736 (2008).
    64. Giorgia Brancolini and Rosa Di Felice, “Electronic properties of metal-modified DNA base pairs”, J. Phys. Chem. B 112, 14281 (2008).
    65. Francesco Iori, Stefano Corni, Rosa Di Felice, “Unraveling the interaction between Histidine side chain and the Au(111) surface: a DFT study”, J. Phys. Chem. C 112, 13540(2008).
    66. Arrigo Calzolari, Simone S. Alexandre, Felix Zamora, and Rosa Di Felice, “Metallicity in individual MMX polymers”, J. Am. Chem. Soc. 130, 5552-5562 (2008).
    67. Marcos Brown Gonçalves, R. Di Felice, Oleg Hh. Poleshuk, H.M. Petrilli “Ab initio study of the EFGs at the N sites in Imidazole”, Hyperfine Interactions 181, 53 (2008).
    68. E. Shapir, A. Calzolari, C. Cavazzoni, D. Ryndyk, G. Cuniberti, A. B. Kotlyar R. Di Felice, and D. Porath, “Electronic structure of single DNA molecules resolved by scanning tunneling spectroscopy”, Nature Materials 7, 68 (2008). DOI 10.1038/nmat2060.
    69. Chiara Baldacchini, Carlo Mariani, Maria Grazia Betti, Ivana Vobornik, Jun Fujii, Emilia Annese, Giorgio Rossi, Andrea Ferretti, Arrigo Calzolari, Rosa Di Felice, Alice Ruini, and Elisa Molinari, “Pentacene molecular states interacting with a Cu metal surface: a combined experimental and theoretical study”, Phys. Rev. B 76, 245430 (2007).
    70. Daniele Varsano, Anna Garbesi, and Rosa Di Felice, “Ab initio optical absorption spectra of size-expanded xDNA bases”, J. Phys. Chem. B 111, 14012 (2007). DOI 10.1021/jp075711z.
    71. Andrea Ferretti, Arrigo Calzolari, Rosa Di Felice, Alice Ruini, Elisa Molinari, Chiara Baldacchini, and Maria Grazia Betti, “Mixing of electronic states in pentacene adsorption on copper”, Phys. Rev. Lett. 99, 046802 (2007).
    72. Anurag Setty-Venkat, Stefano Corni, Rosa Di Felice, “Electronic coupling between Azurin and Gold at different protein/substrate orientations”, Small 3, 1431 (2007).
    73. A. Calzolari and R. Di Felice, “Surface functionalization through adsorption of organic molecules”, J. Phys.: Condensed Matter 19, 305018 (2007).
    74. H. Cohen, T. Sapir, N. Borovok, T. Molotsky, R. Di Felice, A. B. Kotlyar, and D. Porath, “Polarizability of G4-DNA Observed by EFM measurements”, Nano Letters 7, 981 (2007). Also selected by Nature Materials as a Research Highlight of the month, May 2007.
    75. Agostino Migliore, Stefano Corni, Rosa Di Felice, and Elisa Molinari, “Water-mediated electron transfer between protein redox centers”, J. Phys. Chem. B 111, 3774 (2007).
    76. Andrea Ferretti, Arrigo Calzolari, Benedetta Bonferroni, and Rosa Di Felice, “Maximally localized Wannier functions from PAW or ultrasoft pseudopotentials”, J. Phys.: Condensed Matter 19, 036215 (2007).
    77. Manuela Cavallari, Arrigo Calzolari, Anna Garbesi, and Rosa Di Felice, “Motion of metal ions in G4-wires by Molecular Dynamics simulations”, J. Phys. Chem. B 110, 26337 (2006). DOI: 10.1021/jp064522y.
    78. Agostino Migliore, Stefano Corni, Rosa Di Felice, and Elisa Molinari, “Water Effects on Electron Transfer in Azurin Dimers”, J. Phys. Chem. B 110, 23796 (2006).
    79. 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).
    80. Agostino Migliore, Stefano Corni, Rosa Di Felice, Elisa Molinari, “First-Principles DFT Calculations of Electron Transfer Rates in Azurin Dimers”, J. Chem. Phys. 124, 064501 (2006). DOI: 10.1063/1.2166233. Also selected by the Virtual Journal of Nanoscale Science and Technology.
    81. R. Di Felice, A. Calzolari, A. 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).
    82. A. Ferretti, A. Calzolari, R. Di Felice, and F. Manghi, “First principles theoretical description of transport including electron-electron correlation”, Phys. Rev. B 72, 125114 (2005).
    83. HouYu Zhang, Arrigo Calzolari, and Rosa Di Felice, “On the magnetic alignment of metal ions in a DNA-mimic double helix”, J. Phys. Chem. B 109, 15345 (2005).
    84. Alessandro Bramanti, Pier Paolo Pompa, Giuseppe Maruccio, Franco Calabi, Valentina Arima, Roberto Cingolani, Ross Rinaldi, Stefano Corni, Rosa Di Felice, and Francesca De Rienzo, “Azurin for Biomolecular Electronics: a Reliability Study”, Jap. J. Appl. Phys. 44, 6864 (2005).
    85. Rosa Di Felice and Stefano Corni, “Computational approach to study electron-transfer proteins: Azurin for bio-molecular devices”, Comput. Phys. Comm. 169, 9 (2005).
    86. Maria Clelia Righi, Carlo Antonio Pignedoli, Rosa Di Felice, Carlo Maria Bertoni, and Alessandra Catellani, “Kinetic Monte Carlo simulations of C diffusion on Ö3´Ö3 b-SiC(111) based on ab-initio calculations”, Comput. Phys. Comm. 169, 50 (2005).
    87. C. Sbraccia, C. A. Pignedoli, A. Catellani, R. Di Felice, P. L.Silvestrelli, F. Toigo, F. Ancilotto, and C. M. Bertoni, “Acetylene on Si(111) from computer simulations”, Comput. Phys. Comm. 169, 32 (2005).
    88. 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).
    89. Rosa Di Felice, Carlo Maria Bertoni, Carlo Antonio Pignedoli, Alessandra Catellani, “Hydrogen induced metallization of b-SiC(100)-(3´2) revisited by means of first principles calculations”, Phys. Rev. Lett. 94, 116103 (2005).
    90. 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 interacting nano-junctions”, Phys. Rev. Lett. 94, 116802 (2005).
    91. Giuseppe Maruccio, Adriana Biasco, Paolo Visconti, Alessandro Bramanti, Pier Paolo Pompa, Franco Calabi, Roberto Cingolani, Ross Rinaldi, Stefano Corni, Rosa Di Felice, Elisa Molinari, Martin Ph. Verbeet, and Gerard W. Canters, “Towards Protein Field-Effect Transistors: Report and Model of a Prototype”, Adv. Mater. 17, 816 (2005).
    92. Stefano Corni, Francesca De Rienzo, Rosa Di Felice, Elisa Molinari, “Role of the electronic properties of Azurin active site in the electron-transfer process”, Int. J. Quantum Chem. 102, 328 (2005).
    93. Maria Clelia Righi, Carlo Antonio Pignedoli, Rosa Di Felice, Alessandra Catellani, and Carlo Maria Bertoni, “Combined ab initio and kinetic Monte Carlo simulations of C diffusion on the Ö3´Ö3 b-SiC(111) surface”, Phys. Rev. B 71, 075303 (2005).
    94. Danny Porath, Gianaurelio Cuniberti, Rosa Di Felice, “Charge Transport in DNA-based Devices”, Topics in Current Chemistry 237, 183-227 (2004).
    95. Andrea Ferretti and Rosa Di Felice, “Electron delocalization at the hybrid aromatic-thiol/Cu(100) interface”, Phys. Rev. B. 70, 115412 (2004).
    96. Stefano Corni, Rosa Di Felice, Elisa Molinari, “On the electronic structure analysis for one redox-active molecule”, Chem. Phys. Lett. 393, 118 (2004).
    97. Rosa Di Felice, Arrigo Calzolari, HouYu Zhang, “Towards metalated DNA-based structures”, Nanotechnology 15, 1256 (2004).
    98. Rosa Di Felice, Andrea Ferretti, Carlo Mariani, Maria Grazia Betti, Chiara Baldacchini, Valeria Di Castro, “Surface-Science Approach to the Study of Mercaptobenzoxazole on Cu(100)”, Surf. Sci. 566-568, 579(2004).
    99. Arrigo Calzolari, Rosa Di Felice, Elisa Molinari, “Electronic properties of guanine-based nanowires”, Solid State Communications 113, 577(2004). Special issue on “New advances on collective phenomena in one-dimensional systems”, ed. by H. Grabert and V. Pellegrini.
    100. Carlo Sbraccia, Carlo Antonio Pignedoli, Alessandra Catellani, Rosa Di Felice, Pier Luigi Silvestrelli, Flavio Toigo, Francesco Ancilotto, Carlo Maria Bertoni, “Chemisorption sites and reaction pathways for acetylene on Si(111)-7´7)”, Surf. Sci. 557, 80 (2004).
    101. V. Yu. Aristov, P. Soukiassian, A. Catellani, R. Di Felice, G. Galli, “Experimental and theoretical electronic structure determination of the b-SiC(001)-c(4´2) surface reconstruction”, Phys. Rev. B 69, 245326 (2004).
    102. Rosa Di Felice and Annabella Selloni, “Adsorption Modes of Cysteine on Au(111): Thiolate, Amino-Thiolate, Disulfide”, J. Chem. Phys. 120, 4906 (2004).
    103. Arrigo Calzolari, Rosa Di Felice, Elisa Molinari, Anna Garbesi, “Electron channels in biomolecular nanowires”, J. Phys. Chem. B 108, 2509 (2004). Correction: J. Phys. Chem. B 108, 13058 (2004).
    104. V. De Renzi, R. Di Felice, D. Marchetto, R. Biagi, U. Del Pennino, A. Selloni, “Ordered (3´4) High Density Phase of Methylthiolate on Au(111)”, J. Phys. Chem. B (Letter) 108, 16 (2004).
    105. Carlo Antonio Pignedoli, Rosa Di Felice, Carlo Maria Bertoni, “Surface Effects in GaN Growth”, Surf. Sci. 547, 63 (2003).
    106. Maria Clelia Righi, Carlo Antonio Pignedoli, Alessandra Catellani, Rosa Di Felice, Carlo Maria Bertoni, “Ab initio simulations of homoepitaxial SiC growth”, Phys. Rev. Lett. 91, 136101 (2003).
    107. Rosa Di Felice, Annabella Selloni, Elisa Molinari, “A DFT study of cysteine adsorption on Au(111)”, J. Phys. Chem. B 107, 1151 (2003).
    108. Ross Rinaldi, Adriana Biasco, Giuseppe Maruccio, Roberto Cingolani, Dario Alliata, Laura Andolfi, Paolo Facci, Francesca De Rienzo, Rosa Di Felice, Elisa Molinari, Martin Ph. Verbeet, Gerard W. Canters, “Electronic rectification in protein devices”, Appl. Phys. Lett. 82, 472 (2003).
    109. Rosa Di Felice, Carlo Antonio Pignedoli, Carlo Maria Bertoni, Alessandra Catellani, Pier Luigi Silvestrelli, Carlo Sbraccia, Francesco Ancilotto, Maurizia Palummo, Olivia Pulci, “Ab-Initio Investigation of the Adsorption of Organic Molecules at Si(111) and Si(100) Surfaces”, Surf. Sci. 532-535, 982 (2003).
    110. Ross Rinaldi, Adriana Biasco, Giuseppe Maruccio, Roberto Cingolani, Dario Alliata, Laura Andolfi, Paolo Facci, Francesca De Rienzo, Rosa Di Felice, Elisa Molinari, “Solid state molecular rectifier based on self organized metalloproteins”, Adv. Mater. 14, 1453 (2002).
    111. Maria Clelia Righi, Carlo Antonio Pignedoli, Giovanni Borghi, Rosa Di Felice, Carlo Maria Bertoni, Alessandra Catellani, “Surface induced stacking transition at SiC(0001)”, Phys. Rev. B 66, 045320 (2002).
    112. Arrigo Calzolari, Rosa Di Felice, Elisa Molinari, Anna Garbesi, “G-Quartet Biomolecular Nanowires”, Appl. Phys. Lett. 80, 3331 (2002). DOI: 10.1063/1.1476700.
    113. Arrigo Calzolari, Rosa Di Felice, Elisa Molinari, Anna Garbesi, “Self-assembled guanine ribbons as wide-bandgap semiconductors”, Physica E 13, 1236 (2002).
    114. Rosa Di Felice, Arrigo Calzolari, Elisa Molinari, Anna Garbesi, “Ab-initio study of model guanine assemblies: The role of p-p coupling and band transport”, Phys. Rev. B 65, 045104 (2002).
    115. Carlo Antonio Pignedoli, Rosa Di Felice, Carlo Maria Bertoni, “Dissociative chemisorption of NH3 molecules on GaN(0001) surfaces”, Phys. Rev. B 64, 113301 (2001).
    116. Arrigo Calzolari, Carlo Antonio Pignedoli, Rosa Di Felice, Carlo Maria Bertoni, Alessandra Catellani, “Theory of Cs adsorption on InAs(110)”, Surf. Sci. 491, 265 (2001).
    117. Ulrich Hohenester, Rosa Di Felice, Elisa Molinari, Fausto Rossi, “Theoretical analysis of the optical spectra of InxGa1-xN quantum dots in InyGa1-yN layers”, Physica E 7, 934 (2000).
    118. Arrigo Calzolari, Carlo Antonio Pignedoli, Rosa Di Felice, Carlo Maria Bertoni, Alessandra Catellani, “First-principle investigation of the formation of Cs-dimer-chains upon adsorption on InAs(110)”, Surf. Sci. 454-456, 207 (2000).
    119. Alessandra Catellani and Rosa Di Felice, “Early stages of deposition of nitrides on cubic silicon carbide: a theoretical study”, phys. stat. sol. (a) 177, 99 (2000).
    120. Rosa Di Felice and John E. Northrup, “Theory of the clean and hydrogenated Al2O3(0001)-(1×1) surfaces”, Phys. Rev. B 60, R16287 (1999).
    121. Ulrich Hohenester, Rosa Di Felice, Elisa Molinari, Fausto Rossi, “Optical spectra of nitride quantum dots: quantum confinement and electron-hole coupling”, Appl. Phys. Lett. 75, 3449 (1999).
    122. Rosa Di Felice, Carlo Maria Bertoni, Alessandra Catellani, “First-principle study of b-AlN thin films on b-SiC(001)”, Appl. Phys. Lett. 74, 2137 (1999).
    123. Rosa Di Felice and John E. Northrup, “Energetics of AlN thin films on the Al2O3(0001) surface”, Appl. Phys. Lett. 73, 936 (1998).
    124. Rosa Di Felice and John E. Northrup, “Theory of the AlN/SiC(1010) interfaces”, Phys. Rev. B 56, 9213 (1997).
    125. John E. Northrup, Rosa Di Felice, Jörg Neugebauer, “Energetics of H and NH2 on GaN(1010) and implications for the origin of nanopipe defects”, Phys. Rev. B 56, R4325 (1997).
    126. John E. Northrup, Rosa Di Felice, Jörg Neugebauer, “Atomic structure and stability of AlN(0001) and (0001) surfaces”, Phys. Rev. B 55, 13878 (1997).
    127. Rosa Di Felice, John E. Northrup, Jörg Neugebauer, “Energetics of AlN thin films and the implications for epitaxial growth on SiC”, Phys. Rev. B 54, R17351 (1996).
    128. Anatoli I. Shkrebtii, Rosa Di Felice, Carlo Maria Bertoni, Rodolfo Del Sole, “Ab-initio study of structure and dynamics of the Si(100) surface”, Phys. Rev. B 51, R11201 (1995).
    129. Carlo Maria Bertoni and Rosa Di Felice, “Basic Principles of Surface Science”, Surf. Rev. and Lett. 2, 817 (1995).
    130. Rosa Di Felice, Anatoli I. Shkrebtii, Fabio Finocchi, Carlo Maria Bertoni, Giovanni Onida, “Surface vibrations at clean and hydrogenated GaAs(110) from ab-initio molecular dynamics”, J. of Electr. Spectr. and Rel. Phen. 64/65, 697 (1993).
    131. Carlo Maria Bertoni, Anatoli I. Shkrebtii, Rosa Di Felice, Fabio Finocchi, “Structural and Dynamical Properties of Surfaces From ab-initio Molecular Dynamics”, Progr. in Surf. Sci. 42, 319 (1993).
    132. Marco Buongiorno Nardelli, Fabio Finocchi, Maurizia Palummo, Rosa Di Felice, Carlo Maria Bertoni, Fabio Bernardini, Stefano Ossicini, “Hydrogen covered Si(111) surfaces”, Surf. Sci. 269/270, 879 (1992).
    1. R. Di Felice, A. Migliore, D. Varsano, “DNA from first principles”, in “Encyclopedia of Nanotechnology”, 6th edition, B. Bhushan Ed., Springer (2015). ISBN 978-94-017-9780-1. DOI 10.1007/978-94-007-6178-0_100950-1.
    2. Rosa Di Felice, “DNA-based Nanoelectronics”, in “Nanobioelectronics: Electrons, Biology, and Medicine”, A. Offenhauser and R. Rinaldi eds., Springer series “Nanostructure Science and Technology”, Springer, New York, 2009, pp. 43-79. ISBN: 978-0-387-09458-8. E-ISBN: 978-0-387-09459-5. DOI: 10.1007/978-0-387-09459-5.
    3. Rosa Di Felice and Danny Porath, “DNA-based Nanoelectronics”, in “NanoBioTechnology: BioInspired devices and materials of the future”, O. Shoseyov and I. Levy eds., Humana Press, Totowa (NJ, USA), July 2007. ISBN13: 978-1-58829-894-2. ISBN10: 1-58829-894-9.
    4. Rosa Di Felice and Arrigo 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).
    5. R. Di Felice, A. Rubio Secades, D. Varsano, A. Calzolari, “Electronic structure calculations for nanomolecular systems”, Lect. Notes Phys. 680, 77 (2005).
    6. Ross Rinaldi, Emanuela Branca, Roberto Cingolani, Rosa Di Felice, Arrigo Calzolari, Elisa Molinari, Stefano Masiero, Gian Piero Spada, Giovanni Gottarelli, Anna Garbesi, “Biomolecular electronic device based on Self-organized Deoxyguanosine nanocrystals”, in Molecular Electronics II, edited by A. Aviram, M. Ratner, V. Mujica, Annals of the New York Academy of Sciences 60, 184-192 (2002).
    7. Carlo Maria Bertoni, Guido Roma, Rosa Di Felice, “Electronic Structure of Adsorbates on Surfaces. Adsorption on Semiconductors.”, in Handbook of Surfaces II, pp. 247-283, editors M. Scheffler and K. Horn, Elsevier (2000).
    1. R. Di Felice, S. Corni and E. Molinari, “Computational challenges about nanostructures and biosystems at surfaces”, Il Nuovo Cimento C 32, xxxx (2009), published online August 4. DOI: 10.1393/ncc/i2009-10370-3.
    2. R. Di Felice, M.C. Righi, C.A. Pignedoli, C.M. Bertoni, A. Catellani, “First principles description of C, Si, and H adsorption on b-SiC surfaces”, Science and Supercomputing at CINECA – Report 2005, pg. 443 (2006).
    3. 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).
    4. Rosa Di Felice and Danny Porath, “Visions in Bio-Molecular Nano-Electronics in FP7”, E-nano Newsletter 3, 9 (2006). http://www.phantomsnet.net
    5. Carlo Antonio Pignedoli, Rosa Di Felice, Carlo Maria Bertoni, “The dissociative chemisorption of NH3 molecules in the frame of GaN growth”, Proc. 25th Inlt. Conf. Phys. Semicond., Osaka 2000, pp. 1499-1500, edited by N. Miura and T. Ando, Springer (2001).
    6. Rosa Di Felice and John E. Northrup, “Theory of Al2O3(0001) surfaces and their employment as a substrate for nitride growth”, Proc. 25th Intl. Conf. Phys. Semicond., Osaka 2000, pp. 281-282, edited by N. Miura and T. Ando, Springer (2001).
    7. Ross Rinaldi, Emanuela Branca, Roberto Cingolani, Rosa Di Felice, Elisa Molinari, Stefano Masiero, Gian Piero Spada, Giovanni Gottarelli, Anna Garbesi, “Electronic characteristics of a DNA-based nanogate”, Proc. 25th Int. Conf. Phys. Semicond., Osaka 2000, edited by N. Miura and T. Ando, Springer Berlin (2001).
    8. Carlo Maria Bertoni, Rosa Di Felice, Carlo Antonio Pignedoli, “First-principle simulations of molecular processes at semiconductor surfaces”, Il Nuovo Cimento 20, 967 (1998).
    9. Rosa Di Felice, John E. Northrup, Jörg Neugebauer, “Energetics of AlN epitaxial wetting layers on SiC(0001)”, published in: III-V Nitrides, MRS Symposia Proceedings 449, edited by T. Moustakas, B. Monemar, I. Akasaki, and F. Ponce (MRS, Pittsburgh, Pennsylvania, 1996).
    10. Rosa Di Felice, Maria Laura Mantovani, Carlo Maria Bertoni, “Ab-initio Molecular Dynamics calculations: a parallel implementation of the Car-Parrinello method”, Proceedings of the 4th Euromicro Workshop on Parallel and Distributed Processing, Braga, Portugal (1996).
    11. Anatoli I. Shkrebtii, Carlo Maria Bertoni, Rosa Di Felice, Rodolfo Del Sole, “Atomic and Electronic Structure, Phonons and Optical Properties of Si(100) at 300 K and 900 K”, Proceedings of the 22nd International Conference on the Physics of Semiconductors, Vancouver, Canada (1994).
    12. Rosa Di Felice, Anatoli I. Shkrebtii, Fabio Finocchi, Carlo Maria Bertoni, “Structural, Dynamical and Electronic Properties of Clean and Hydrogenated GaAs(110) Surfaces from ab-initio Molecular Dynamics”, Proceedings of the 21st International Conference on the Physics of Semiconductors, Beijing, China (1992).