{"id":156,"date":"2023-08-01T14:19:23","date_gmt":"2023-08-01T21:19:23","guid":{"rendered":"https:\/\/dornsife.usc.edu\/compbionano\/?page_id=156"},"modified":"2024-12-19T00:56:37","modified_gmt":"2024-12-19T08:56:37","slug":"publications","status":"publish","type":"page","link":"https:\/\/dornsife.usc.edu\/compbionano\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"\n\n\n\n      \n  \n    \n\n\n\n\n\n\n<div\n  class=\"cc--component-container cc--accordions \"\n\n  \n  \n  \n  \n  \n  \n  >\n  <div class=\"c--component c--accordions\"\n    \n      >\n\n    \n  \n      <ul>\n              <li>\n          <button type=\"button\" class=\"accordion-trigger \" id=\"heading-1-1-MvjUaQa7ZH\" aria-controls=\"section-1-1-MvjUaQa7ZH\" aria-expanded=\"false\" aria-disabled=\"false\">\n                          <span class=\"item-title\">Published papers in international journals (Reverse Chronological Order)<\/span>\n            \n                      <\/button>\n\n          <div id=\"section-1-1-MvjUaQa7ZH\" role=\"region\" aria-labelledby=\"heading-1-1-MvjUaQa7ZH\" class=\"accordion-panel\">\n\n                            \n    \n\n\n\n\n\n\n<div\n  class=\"cc--component-container cc--rich-text \"\n\n  \n  \n  \n  \n  \n  \n  >\n  <div class=\"c--component c--rich-text\"\n    \n      >\n\n    \n      \n<div class=\"f--field f--wysiwyg\">\n\n    \n  <ol>\n<li><span class=\"al-author-name-more\">S.H. Fatemi Abhari and R. Di Felice, \u201cProbing electrostatic interactions in DNA-bound<br \/>\nCRISPR\/Cas9 complexes by molecular dynamics simulations\u201d, <em>ACS Omega<\/em> <strong>9<\/strong>,<br \/>\n44974\u201344988 (2024).<\/span><\/li>\n<li><span class=\"al-author-name-more\"> M. Mercado, K. Chen, P. Darekar, A. Nakano, R. Di Felice, S. Haas, \u201cDynamics of<br \/>\nsymmetry-protected topological matter on a quantum computer\u201d, <em>Phys Rev. B<\/em>. <strong>110<\/strong>, 075116 (2024). <\/span><\/li>\n<li><span class=\"al-author-name-more\">C. Coane, M. Romanelli, G. Dall\u2019Osto, R. Di Felice, S. Corni, \u201cUnraveling the mechanism<br \/>\nof tip-enhanced molecular energy transfer\u201d, <em>Chem. Comm.<\/em><strong> 7<\/strong>, 32 (2024).<\/span><\/li>\n<li><span class=\"al-author-name-more\">R. Di Felice, M.L. Mayes, R.M. Richard, D.B. Williams-Young, G. K.-L. Chan, W.A. de<br \/>\nJong, N. Govind, M. Head-Gordon, M.R. Hermes, K. Kowalski, X. Li, H. Lischka, K.T.<br \/>\nMueller, E. Mutlu, A.M.N. Niklasson, M.R. Pederson, B. Peng, R. Shepard, E.F. Valeev, M.<br \/>\nvan Schilfgaarde, B. Vlaisavljevich, T.L. Windus, S.S. Xantheas, X. Zhang, P.M.<br \/>\nZimmerman, \u201cA perspective on sustainable computational chemistry software<br \/>\ndevelopment and integration\u201d, <em>J. Chem. Theo. Comput.<\/em><strong> 19<\/strong>, 7056 (2023).<\/span><\/li>\n<li><span class=\"al-author-name-more\">S. Nandi, C. Coane, A.-E. Villegas, A. Ray, R. Di Felice, &#8220;The impact of G-quadruplex dynamics on inter-tetrad electronic couplings: a hybrid computational study&#8221;, <em>Phys. Chem. Chem. Phys<\/em>. <strong>24<\/strong>, 22513 (2022). Selected as a 2022 HOT PCCP article.\u00a0<\/span><\/li>\n<li><span class=\"al-author-name-more\">M. Mantela, C. Simserides, R. Di Felice, &#8220;LCAO electronic structure of nucleic acid bases and other heterocycles and transfer integrals in B-DNA, including structural variability, <em>Materials<\/em> <strong>14<\/strong>, 4930 (2021).\u00a0<\/span><\/li>\n<li><span class=\"al-author-name-more\">C. Aiello, D. Awschalom, H. Bernien, T. Bower-Thomas, K. Brown, T. Brun, J. Caram, E. Chitambar,\u00a0R. 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, \u201cAchieving a quantum smart workforce\u201d,\u00a0<i>Quantum Sci. Technol.<\/i>\u00a0in press (2021).\u00a0<\/span><\/li>\n<li><span class=\"al-author-name-more\">M. Mantela, A. Morphis, K. Lambropoulos, C. Simserides,\u00a0R. Di Felice, \u201cEffects of structural dynamics on charge carrier transfer in B-DNA: a combined MD and RT-TDDFT study\u201d,\u00a0<i>J. Phys. Chem. B<\/i>\u00a0<strong>125<\/strong>, 3986 (2021).\u00a0<\/span><\/li>\n<li><span class=\"al-author-name-more\">Ilaria SIloi, Virginia Carnevali, Bibek Pokharel, M. Fornari,\u00a0R. Di Felice, \u201cInvestigating the Chinese Postman Problem on a Quantum Annealer\u201d,\u00a0<i>Quantum Machine Intelligence<\/i>\u00a0<strong>3<\/strong>, 3 (2021).\u00a0<\/span><\/li>\n<li><span class=\"al-author-name-more\">Virginia Carnevali, Ilaria Siloi,\u00a0R. Di Felice, M. Fornari, \u201cVacancies in graphene: an application of adiabatic quantum optimization\u201d,\u00a0<i>Phys. Chem. Chem. Phys.<\/i>\u00a0<strong>22<\/strong>, 27332-27337 (2020).\u00a0<\/span><\/li>\n<li><span class=\"al-author-name-more\">Samuel Lara-Gonzalez, Ana Carolina Dantas Machado, Satyanarayan Rao, Andrew A. Napoli, Jens Birktoft,\u00a0Rosa Di Felice, Remo Rohs, Catherine L. Lawson, \u201cThe RNA Polymerase a Subunit Recognizes the DNA Shape of the Upstream Promoter Element\u201d,\u00a0<i>Biochemistry<\/i>\u00a0<strong>59<\/strong>,\u00a04523\u22124532 (2020).\u00a0<\/span><\/li>\n<li><span class=\"al-author-name-more\">Ana Carolina Dantas\u00a0Machado<\/span><span class=\"delimiter\">,<\/span><span class=\"apple-converted-space\">\u00a0\u00a0<\/span><span class=\"al-author-name-more\">Brendon H Cooper<\/span><span class=\"delimiter\">,<\/span><span class=\"apple-converted-space\">\u00a0\u00a0<\/span><span class=\"al-author-name-more\">Xiao Lei<\/span><span class=\"delimiter\">,<\/span><span class=\"apple-converted-space\">\u00a0\u00a0<\/span><span class=\"al-author-name-more\">Rosa Di\u00a0Felice<\/span><span class=\"delimiter\">,<\/span><span class=\"apple-converted-space\">\u00a0\u00a0<\/span><span class=\"al-author-name-more\">Lin Chen<\/span><span class=\"delimiter\">,<\/span><span class=\"apple-converted-space\">\u00a0\u00a0<\/span><span class=\"al-author-name-more\">Remo Rohs, \u201cLandscape of DNA binding signatures of myocyte enhancer factor-2B reveals a unique interplay of base and shape readout\u201d,\u00a0<i>Nucleic Acids Research<\/i>\u00a0<strong>48<\/strong>, 8529-8544 (2020).\u00a0<\/span><\/li>\n<li>Angana Ray and\u00a0Rosa Di Felice, \u201cProtein-Mutation-Induced Conformational Changes of the DNA and Nuclease Domain in CRISPR\/Cas9 Systems by Molecular Dynamics Simulations\u201d,\u00a0<i>J. Phys. Chem. B <\/i><strong>124<\/strong>, 2168 (2020).<\/li>\n<li>Angana Ray and\u00a0Rosa Di Felice, \u201cMolecular simulations have boosted knowledge of CRISPR\/Cas9: A Review\u201d,\u00a0<i>Journal of Self-Assembly and Molecular Electronics<\/i>\u00a0<strong>7<\/strong>, 45 (2019).<\/li>\n<li>G. Brancolini, L. Bellucci, M.C. Maschio, R. Di Felice, S. Corni, \u201cProtein and peptide interactions with nanosctructured gold surfaces: a challenge for nanoscience\u201d, submitted for publication in\u00a0<i>Current Opinions in Colloid and Interface Science<\/i>, October 2018.<\/li>\n<li>R. D. Teo, B. J. G. Rousseau, E. R. Smithwick,\u00a0R. Di Felice, D. N. Beratan, A. Migliore, \u201cDelineating the mechanisms of DNA-mediated signaling between [4Fe4S] proteins\u201d,\u00a0<i>Chem.<\/i><strong>5<\/strong>, 1-16 (2019). DOI:10.1016\/j.chempr.2018.09.026.<\/li>\n<li>M. Rosa,\u00a0R. Di Felice, S. Corni, \u201cAdsorption mechanisms of nucleobases on the hydrated Au(111) surface\u201d,\u00a0<i>Langmuir<\/i>, in press (2018).\u00a0Published online May 3, 2018.\u00a0DOI:10.1021\/acs.langmuir.8b00065.<\/li>\n<li>R. Li,\u00a0R. Di Felice, R. Rohs, D. Lidar, \u201cQuantum versus classical machine learning applied to a simplified computational biology problem\u201d, NPJ QI\u00a0<strong>4<\/strong>, 14 (2018). DOI: 10.1038\/s41534-018-0060-8.<\/li>\n<li>N. Tangprasertchai, X. Zhang, R. Di Felice, I. Slaymaker, C. Vazquez Reyes, W. Jiang, R. Rohs, P. Qin, \u201cCRISPR-Cas9 mediated DNA unwinding detected using site-directed spin labeling\u201d, <em>ACS Chem. Biol. <\/em><strong>12<\/strong><em>, <\/em>1489 (2017). DOI:\u00a010.1021\/acschembio.6b01137.<\/li>\n<li>L. Bellucci, G. Bussi, R. Di Felice, S. Corni, \u201cFibrillation-prone conformations of the amyloid-b-42 peptide at the gold\/water interface\u201d, <em>Nanoscale<\/em> <strong>9<\/strong>, 2279 (2017). DOI: 10.1039\/C6NR06010B.<\/li>\n<li>W. Sun, D. Varsano, R. Di Felice, \u201cEffect of G-quadruplex topology on Electronic Transfer Integrals\u201d, <em>Nanomaterials<\/em> <strong>6<\/strong>, 184 (2016).<\/li>\n<li>S. Mohn, N. Stolyarchuk, T. Markurt, R. Kirste, M. P. Hoffmann, R. Collazo, A. Courville, R. Di Felice, Z. Sitar, P. Venn\u00e9gu\u00e8s, M. Albrecht, \u201cPolarity control in Group-III-Nitrides beyond Pragmatism\u201d, <em>Phys. Rev. Applied<\/em> <strong>5<\/strong>, 054004 (2016).<\/li>\n<li>X. Zhang, C. Xu, R. Di Felice, J. Sponer, B. Islam, P. Stadlbauer, Y. Ding, L. Mao, Z. Mao, P. Qin, \u201cConformations of Human Telomeric G-Quadruplex Studied Using a Nucleotide-Independent Nitroxide Label\u201d, <em>Biochem. <\/em><strong>55<\/strong>, 360-372 (2016). DOI: 10.1021\/acs.biochem.5b01189.<\/li>\n<li>M. Rosa, D. Koch, S. Corni, R. Wade, R. Di Felice, \u201cDocking of DNA duplexes on a gold surface\u201d, <em>J. Self-Assembly and Molec. Electr. <\/em><strong>3<\/strong>, 1-18 (2015).<\/li>\n<li>M. Rosa, S. Corni, R. Di Felice, \u201cvan der Waals effects at molecule-metal interfaces\u201d, <em>Phys. Rev. B<\/em> <strong>90<\/strong>, 125448 (2014). DOI 10.1103\/PhysRevB.00.005400.<\/li>\n<li>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, \u201cLong-range charge transport in single G-quadruplex DNA molecules\u201d, <em>Nature Nanotech.<\/em> <strong>9<\/strong>, 1040 (2014). DOI: 10.1038\/NNANO.2014.246<\/li>\n<li>M. Rosa, S. Corni, R. Di Felice, \u201cCorrection to \u2018A Density Functional Theory Study of Cytosine on Au(111)\u2019\u201d, <em>J. Phys. Chem. C<\/em> <strong>118<\/strong>, 16301 (2014). DOI: 10.1021\/jp5058176.<\/li>\n<li>W. Sun, A. Ferretti, D. Varsano, G. Brancolini, S. Corni, R. Di Felice, \u201cElectron Transfer Rates at a Bio-Inorganic Interface\u201d, <em>J. Phys. Chem. C<\/em> <strong>118<\/strong>, 18820 (2014). DOI: 10.1021\/jp507346a.<\/li>\n<li>M. Rosa, S. Corni, R. Di Felice, \u201cEnthalpy-Entropy Tuning in the Aggregation of Nucleobases at the Au(111) Surface\u201d, <em>J. Chem. Theory Comput.<\/em> <strong>10<\/strong>, 1707 (2014). <strong>DOI:<\/strong> 10.1021\/ct401117g.<\/li>\n<li>V. Ngo, R. Di Felice, S. Haas, \u201cIon Selectivity and Conduction of a synthetic tetramolecular G-quadruplex\u201d, <em>J. Phys. Chem. B<\/em> <strong>118<\/strong>, 864 (2014). DOI: 10.1021\/jp408071h.<\/li>\n<li>R. Dong, A. Calzolari, R. Di Felice, A. El-Shafei, M. Hussain, M. Buongiorno Nardelli, \u201cOptical enhancement in heteroleptic Ru(II) isomeric dyes with extended carbazole antennas\u201d, <em>J. Phys. Chem. C<\/em> <strong>118<\/strong>, 8747 (2014). <strong>DOI:<\/strong> 10.1021\/jp409733a.<\/li>\n<li>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, \u201cSelf-Assembly of mono-\/bi-dentate oligoarylene thiols onto polycrystalline Au\u201d, <em>Langmuir<\/em> <strong>29<\/strong>, 13198 (2013). DOI: 10.1021\/la402217c.<\/li>\n<li>G. Brancolini, A. Migliore, S. Corni, M. Fuentes-Cabrera, F. J. Luque, R. Di Felice, \u201cDynamical treatment of charge transfer through duplex nucleic acids containing modified adenines\u201d, <em>ACS Nano<\/em> <strong>7<\/strong>, 9396 (2013). DOI: 10.1021\/nn404165y.<\/li>\n<li>W. Sun, S. Corni, R. Di Felice, \u201cReactivity of the ZnS() surface to small organic ligands by density functional theory\u201d, <em>J. Phys. Chem. C<\/em> <strong>117<\/strong>, 16034 (2013). DOI: 10.1021\/jp801542s.<\/li>\n<li>P. O. Heidarsson, M. R. Otazo, L. Bellucci, A. Mossa, A. Imparato, E. Paci, S. Corni, R. Di Felice, B. B. Kragelund, C. Cecconi, \u201cSingle-molecule folding mechanism of an EF-hand neuronal calcium sensor\u201d, <em>Structure<\/em> <strong>21<\/strong>, 1812 (2013). DOI: 10.1016\/j.str.2013.07.022.<\/li>\n<li>L. Bellucci, S. Corni, R. Di Felice, E. Paci, \u201cThe Structure of Neuronal Calcium Sensor-1 in Solution Revealed by Molecular Dynamics Simulations\u201d, PloS ONE <strong>8<\/strong>, e74383 (2013). DOI: 10.1371\/journal.pone.0074383.<\/li>\n<li>M. Rosa, S. Corni, R. Di Felice, \u201cThe interaction of DNA bases with the Au(111) surface\u201d, <em>J. Chem. Theory Comput. <strong>9<\/strong>, <\/em>4552(2013). DOI: 10.1021\/ct4002416.<\/li>\n<li>T. Zhou, L. Yang, Y. Lu, I. Dror, A. C. Dantas Machado, T. Ghane, R. Di Felice, R. Rohs, \u201cDNAshape: high-throughput prediction of DNA shape on a genomic scale\u201d, <em>Nucl. Acids Res.<\/em> <strong>41<\/strong>, W56-W62 (2013). doi:10.1093\/nar\/gkt437.<\/li>\n<li>S. P. Hancock, T. Ghane, D. Cascio, R. Rohs, R. Di Felice, R. C. Johnson, \u201cControl of DNA Minor Groove Width and Fis Protein Binding by the Purine 2-amino Group\u201d, <em>Nucl. Acids Res.<\/em> <strong>41<\/strong>, 6750-6760 (2013). doi:10.1093\/nar\/gkt357.<\/li>\n<li>Marta Rosa, Wenming Sun, Rosa Di Felice, \u201cInteraction of DNA Bases with Gold Substrates\u201d, <em>J. Self-Assembly and Molec. Electronics<\/em> <strong>1<\/strong>, 41 (2013).<\/li>\n<li>L. Bellucci, G. Brancolini, A. Calzolari, O. Carrillo Parramon, S. Corni, R. Di Felice, \u201cProteins and Peptides at Gold Surfaces: Insights from Atomistic Simulations\u201d, <em>ACS Symposium Series<\/em> <strong>1120<\/strong>, 229 (2012).<\/li>\n<li>Wenming Sun and Rosa Di Felice, \u201cThe nature of the interaction of natural and size expanded guanine and gold clusters: a DFT study\u201d, <em>J. Phys. Chem. C<\/em> <strong>116<\/strong>, 24954-24961 (2012). DOI: 10.1021\/jp3079277.<\/li>\n<li>M. Rosa, S. Corni, R. Di Felice, \u201cA Density Functional Theory Study of Cytosine on Au(111)\u201d, <em>J. Phys. Chem. C<\/em> <strong>116<\/strong>, 21366 (2012). DOI: 10.1021\/jp305833c.<\/li>\n<li>T. Ghane, G. Brancolini, D. Varsano, R. Di Felice, \u201cThe optical properties of triplex DNA from Time-Dependent Density Functional Theory\u201d, <em>J. Phys. Chem. B<\/em> <strong>116<\/strong>, 10693 (2012). DOI: 10.1021\/jp304818s.<\/li>\n<li>M. H. Lee, G. Brancolini, R. Guti\u00e9rrez, R. Di Felice, and G. Cuniberti, \u201cProbing charge transport in oxidatively damaged DNA-sequences under the influence of structural fluctuations\u201d, <em>J. Phys. Chem. B<\/em> <strong>116<\/strong>, 10977 (2012). DOI: 10.1021\/jp2091544.<\/li>\n<li>Gonzalo Givaja, Oscar Castillo, Eva Mateo, Almudena Gallego, Carlos J. G\u00f3mez-Garc\u00eda, Arrigo Calzolari, Rosa Di Felice, F\u00e9lix Zamora, \u201cElectrical Behaviour of Heterobimetallic MM \u0301X-Chain Polymers PtM(EtCS<sub>2<\/sub>)<sub>4<\/sub>I (M = Ni, Pd)\u201d, <em>Chem.: A Eur. J.<\/em> <strong>18<\/strong>, 15476 (2012). DOI:\u00a010.1002\/chem.201200995.<\/li>\n<li>Errez Shapir, Alexander B. Kotlyar, Giorgia Brancolini, Rosa Di Felice and Danny Porath, \u201cEnergy gap reduction in DNA by complexation with metal ions\u201d, <em>Adv. Mater. <\/em><strong>23<\/strong><em>, <\/em>4290(2011). DOI:\u00a010.1002\/adma.201101100.<\/li>\n<li>Ehud Shaviv, Olaf Schubert, Marcelo Alves dos Santos, Guido Goldoni, Rosa Di Felice, Fabrice Vallee, Natalia Del Fatti, Uri Banin, Carsten Soennichsen, \u201cThe absorption properties of metal-semiconductor hybrid nanoparticles\u201d, <em>ACS Nano<\/em> <strong>5<\/strong>, 4712 (2011). DOI: 10.1021\/nn200645h.<\/li>\n<li>Giorgia Brancolini and Rosa Di Felice, \u201cCombined effects of metal complexation and size expansion in the electronic structure of DNA base pairs\u201d, <em>J. Chem. Phys.<\/em> <strong>134<\/strong>, 205102 (2011).<\/li>\n<li>Rosa Di Felice and Stefano Corni, \u201cSimulation Of Peptide\/Surface recognition\u201d, <em>J. Phys. Chem. Lett. <\/em><strong>2<\/strong>, 1510 (2011).<\/li>\n<li>Errez Shapir, Lior Sagiv, Tanya Molotsky, Alexander B. Kotlyar, Rosa Di Felice and Danny Porath, \u201cElectronic Structure of G4-DNA by Scanning Tunneling Spectroscopy\u201d, <em>J. Phys. Chem. C<\/em> <strong>114<\/strong>, 22079 (2010).<\/li>\n<li>Arrigo Calzolari, Giancarlo Cicero, Carlo Cavazzoni, Alessandra Catellani, Rosa Di Felice and Stefano Corni, \u201cHydroxyl-rich b-sheet adhesion to the gold surface in water by first-principle simulations\u201d, <em>J. Am. Chem. Soc. <\/em><strong>132<\/strong>, 4790-4795 (2010). DOI: 10.1021\/ja909823n.<\/li>\n<li>Rosangela de Paiva and Rosa Di Felice, \u201cDensity Functional Theory Calculations of Ultra-thin Epitaxial Au Overlayers on CdS(0001) and CdS(0001)\u201d, <em>J. Phys. Chem. C<\/em> <strong>114<\/strong>, 3998 (2010). DOI: 10.1021\/jp910337b.<\/li>\n<li>Marcelo Alves dos Santos, Rosa Di Felice and Guido Goldoni, \u201cDielectric functions of CdSe and CdS semiconductor nanoparticles from the optical absorption spectra\u201d, <em>J. Phys. Chem. C<\/em> <strong>114<\/strong>, 3776 (2010). DOI: 10.1021\/jp910337b.<\/li>\n<li>Alejandro Guijarro, Oscar Castillo, Lorena Welte, Arrigo Calzolari, Pablo J. Sanz Miguel, Carlos J. G\u00f3mez-Garcia, David Olea, Rosa di Felice, Julio G\u00f3mez-Herrero, Felix Zamora, \u201cMMX as conductors: from single crystals to nanostructures\u201d, <em>Adv. Funct. Mater. <\/em><strong>20<\/strong>, 1451(2010).<\/li>\n<li>Ori Cohavi, Stefano Corni, Francesca De Rienzo, Rosa Di Felice, Kay E. Gottschalk, Martin H\u00f6fling, Daria Kokh, Elisa Molinari, Gideon Schreiber, Alexander Vaskevich, Rebecca C. Wade, \u201cProtein-surface interactions: challenging experiments and computations\u201d, <em>J. Molecular Recogn.<\/em> <strong>23<\/strong>, 259 (2010). DOI: 10.1002\/jmr.993.<\/li>\n<li>Lorena Welte, Arrigo Calzolari, Rosa Di Felice, Felix Zamora, Julio G\u00f3mez-Herrero, \u201cHighly conductive nanoribbons of coordination polymers\u201d, <em>Nature Nanotech.<\/em> <strong>5<\/strong>, 110 (2010). DOI: 10.1038\/NNANO.2009.354.<\/li>\n<li>\u00c1lvaro Vazquez-Mayagoita, Oscar Huertas, Giorgia Brancolini, Agostino Migliore, Bobby G. Sumpter, Modesto Orozco, F. Javier Luque, Rosa Di Felice, Miguel Fuentes-Cabrera, \u201cA<em>b initio<\/em> Study of the Structural, Tautomeric, Pairing and Electronic Properties of Seleno-Derivatives of Thymine\u201d, <em>J. Phys. Chem. B<\/em> <strong>113<\/strong>, 14465 (2009).<\/li>\n<li>Manuela Cavallari, Anna Garbesi and Rosa Di Felice, \u201cPorphyrin intercalation in G4-quadruplexes by molecular dynamics simulations\u201d, <em>J. Phys. Chem. B<\/em> <strong>113<\/strong>, 13152 (2009). DOI: 10.1021\/jp9039226.<\/li>\n<li>Rosa Di Felice, Stefano Corni, Elisa Molinari, \u201cComputational challenges about nanosctructures and biosystems at surfaces\u201d, <em>Il Nuovo Cimento C<\/em> <strong>32<\/strong>, 57 (2009). DOI: 10.1393\/ncc\/i2009-10370-3.<\/li>\n<li>Dmitry Ryndyk, Errez Shapir, Arrigo Calzolari, Danny Porath, Rosa Di Felice, and Giovanni Cuniberti, \u201cSTM spectroscopy of single DNA molecules\u201d, <em>ACS Nano<\/em> <strong>3<\/strong>, 1651 (2009). DOI: 10.1021\/nn800238g.<\/li>\n<li>Lisbeth Munksgaard Nielsen, Anne I.S. Holm, Daniele Varsano, Umesh Kadhane, S\u00f8ren Vr\u00f8nning Hoffmann, Rosa Di Felice, Angel Rubio, and Steen Br\u00f8ndsted Nielsen, \u201cFingerprints of bonding motifs in DNA duplexes of adenine and thymine revealed from circular dichroism: synchrotron radiation experiments and TDDFT calculations\u201d, <em>J. Phys. Chem. B<\/em> <strong>113<\/strong>, 9614 (2009). DOI: 10.1021\/jp9032029.<\/li>\n<li>Agostino Migliore, Stefano Corni, Daniele Varsano, Michael L. Klein and Rosa Di Felice, \u201cFirst-principles effective electronic couplings for hole transfer in natural and size-expanded DNA\u201d, <em>J. Phys. Chem. B<\/em> <strong>113<\/strong>, 9402 (2009). DOI: 10.1021\/jp904295q.<\/li>\n<li>Francesco Iori, Rosa Di Felice, Elisa Molinari, Stefano Corni,\u00a0 \u201cGolP: an atomistic force-field to describe the interaction of proteins with Au(111) surfaces in water\u201d, <em>J. Comput. Chem.<\/em> <strong>30<\/strong>, 1465 (2009).<\/li>\n<li>Daniele Varsano, Leonardo A. Espinosa-Leal, Xavier Andrade, Miguel A. L. Marques, Rosa Di Felice, Angel Rubio, \u201cA gauge invariant method for molecular chiroptical properties in TDDFT\u201d, <em>Phys. Chem. Chem. Phys.<\/em> <strong>11<\/strong>, 4481 (2009). DOI: 10.1039\/b903200B.<\/li>\n<li>Rosangela de Paiva and Rosa Di Felice, \u201cElectronic structure of Au\/CdSe interfaces\u201d, <em>ACS Nano<\/em> <strong>2<\/strong>, 2225 (2008).<\/li>\n<li>Alejandro Guijarro, Oscar Castillo, Arrigo Calzolari, Pablo J. Sanz Miguel, Carlos J. G\u00f3mez-Garc\u00eda, Rosa Di Felice, F\u00e9lix Zamora, \u201cElectrical conductivity in Platinum-dimer columns\u201d, <em>Inorganic Chemistry<\/em> <strong>47<\/strong>, 9736 (2008).<\/li>\n<li>Giorgia Brancolini and Rosa Di Felice, \u201cElectronic properties of metal-modified DNA base pairs\u201d, <em>J. Phys. Chem. B<\/em> <strong>112<\/strong>, 14281 (2008).<\/li>\n<li>Francesco Iori, Stefano Corni, Rosa Di Felice, \u201cUnraveling the interaction between Histidine side chain and the Au(111) surface: a DFT study\u201d, <em>J. Phys. Chem. C <\/em><strong>112<\/strong>, 13540(2008).<\/li>\n<li>Arrigo Calzolari, Simone S. Alexandre, Felix Zamora, and Rosa Di Felice, \u201cMetallicity in individual MMX polymers\u201d, <em>J. Am. Chem. Soc.<\/em> <strong>130<\/strong>, 5552-5562 (2008).<\/li>\n<li>Marcos Brown Gon\u00e7alves, R. Di Felice, Oleg Hh. Poleshuk, H.M. Petrilli \u201cAb initio study of the EFGs at the N sites in Imidazole\u201d, <em>Hyperfine Interactions<\/em> <strong>181<\/strong>, 53 (2008).<\/li>\n<li>E. Shapir, A. Calzolari, C. Cavazzoni, D. Ryndyk, G. Cuniberti, A. B. Kotlyar R. Di Felice, and D. Porath, \u201cElectronic structure of single DNA molecules resolved by scanning tunneling spectroscopy\u201d, <em>Nature Materials<\/em> <strong>7<\/strong>, 68 (2008). DOI 10.1038\/nmat2060.<\/li>\n<li>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, \u201cPentacene molecular states interacting with a Cu metal surface: a combined experimental and theoretical study\u201d, <em>Phys. Rev. B<\/em> <strong>76<\/strong>, 245430 (2007).<\/li>\n<li>Daniele Varsano, Anna Garbesi, and Rosa Di Felice, \u201cAb initio optical absorption spectra of size-expanded xDNA bases\u201d, <em>J. Phys. Chem. B<\/em> <strong>111<\/strong>, 14012 (2007). DOI 10.1021\/jp075711z.<\/li>\n<li>Andrea Ferretti, Arrigo Calzolari, Rosa Di Felice, Alice Ruini, Elisa Molinari, Chiara Baldacchini, and Maria Grazia Betti, \u201cMixing of electronic states in pentacene adsorption on copper\u201d, <em>Phys. Rev. Lett.<\/em> <strong>99<\/strong>, 046802 (2007).<\/li>\n<li>Anurag Setty-Venkat, Stefano Corni, Rosa Di Felice, \u201cElectronic coupling between Azurin and Gold at different protein\/substrate orientations\u201d, <em>Small<\/em> <strong>3<\/strong>, 1431 (2007).<\/li>\n<li>A. Calzolari and R. Di Felice, &#8220;Surface functionalization through adsorption of organic molecules&#8221;, <em>J. Phys.: Condensed Matter<\/em> <strong>19<\/strong>, 305018 (2007).<\/li>\n<li>H. Cohen, T. Sapir, N. Borovok, T. Molotsky, R. Di Felice, A. B. Kotlyar, and D. Porath, \u201cPolarizability of G4-DNA Observed by EFM measurements\u201d, <em>Nano Letters<\/em> <strong>7<\/strong>, 981 (2007). Also selected by <em>Nature Materials<\/em> as a Research Highlight of the month, May 2007.<\/li>\n<li>Agostino Migliore, Stefano Corni, Rosa Di Felice, and Elisa Molinari, \u201cWater-mediated electron transfer between protein redox centers\u201d, <em>J. Phys. Chem. B<\/em> <strong>111<\/strong>, 3774 (2007).<\/li>\n<li>Andrea Ferretti, Arrigo Calzolari, Benedetta Bonferroni, and Rosa Di Felice, \u201cMaximally localized Wannier functions from PAW or ultrasoft pseudopotentials\u201d, <em>J. Phys.: Condensed Matter<\/em> <strong>19<\/strong>, 036215 (2007).<\/li>\n<li>Manuela Cavallari, Arrigo Calzolari, Anna Garbesi, and Rosa Di Felice, \u201cMotion of metal ions in G4-wires by Molecular Dynamics simulations\u201d, <em>J. Phys. Chem. B<\/em> <strong>110<\/strong>, 26337 (2006). DOI: 10.1021\/jp064522y.<\/li>\n<li>Agostino Migliore, Stefano Corni, Rosa Di Felice, and Elisa Molinari, \u201cWater Effects on Electron Transfer in Azurin Dimers\u201d, <em>J. Phys. Chem. B<\/em> <strong>110<\/strong>, 23796 (2006).<\/li>\n<li>D. Varsano, R. Di Felice, M. A. L. Marques, and A. Rubio, \u201cA TDDFT study of excited states of DNA bases and base assemblies\u201d, <em>J. Phys. Chem. B<\/em> <strong>110<\/strong>, 7129 (2006).<\/li>\n<li>Agostino Migliore, Stefano Corni, Rosa Di Felice, Elisa Molinari, &#8220;First-Principles DFT Calculations of Electron Transfer Rates in Azurin Dimers\u201d, <em>J. Chem. Phys.<\/em> <strong>124<\/strong>, 064501 (2006). DOI: 10.1063\/1.2166233. Also selected by the <em>Virtual Journal of Nanoscale Science and Technology<\/em>.<\/li>\n<li>R. Di Felice, A. Calzolari, A. Garbesi, S. S. Alexandre, and J. M. Soler, \u201cStrain-dependence of the electronic properties in periodic quadruple helical G4-wires\u201d, <em>J. Phys. Chem. B<\/em> <strong>109<\/strong>, 22301 (2005).<\/li>\n<li>A. Ferretti, A. Calzolari, R. Di Felice, and F. Manghi, &#8220;First principles theoretical description of transport including electron-electron correlation\u201d, <em>Phys. Rev. B<\/em> <strong>72<\/strong>, 125114 (2005).<\/li>\n<li>HouYu Zhang, Arrigo Calzolari, and Rosa Di Felice, \u201cOn the magnetic alignment of metal ions in a DNA-mimic double helix\u201d, <em>J. Phys. Chem. B <\/em><strong>109<\/strong>, 15345 (2005).<\/li>\n<li>Alessandro Bramanti, Pier Paolo Pompa, Giuseppe Maruccio, Franco Calabi, Valentina Arima, Roberto Cingolani, Ross Rinaldi, Stefano Corni, Rosa Di Felice, and Francesca De Rienzo, \u201cAzurin for Biomolecular Electronics: a Reliability Study\u201d, <em>Jap. J. Appl. Phys.<\/em> <strong>44<\/strong>, 6864 (2005).<\/li>\n<li>Rosa Di Felice and Stefano Corni, \u201cComputational approach to study electron-transfer proteins: Azurin for bio-molecular devices\u201d, <em>Comput. Phys. Comm.<\/em> <strong>169<\/strong>, 9 (2005).<\/li>\n<li>Maria Clelia Righi, Carlo Antonio Pignedoli, Rosa Di Felice, Carlo Maria Bertoni, and Alessandra Catellani, \u201cKinetic Monte Carlo simulations of C diffusion on \u00d63\u00b4\u00d63 b-SiC(111) based on ab-initio calculations\u201d, <em>Comput. Phys. Comm.<\/em> <strong>169<\/strong>, 50 (2005).<\/li>\n<li>C. Sbraccia, C. A. Pignedoli, A. Catellani, R. Di Felice, P. L.Silvestrelli, F. Toigo, F. Ancilotto, and C. M. Bertoni, \u201cAcetylene on Si(111) from computer simulations\u201d, <em>Comput. Phys. Comm.<\/em> <strong>169<\/strong>, 32 (2005).<\/li>\n<li>P. P. Pompa, A. Bramanti, G. Maruccio, R. Cingolani, F. De Rienzo, S. Corni, R. Di Felice, and R. Rinaldi, \u201cRetention of native-like conformation by proteins embedded in high external electric fields\u201d, <em>J. Chem. Phys.<\/em> <strong>122<\/strong>, 181102 (2005).<\/li>\n<li>Rosa Di Felice, Carlo Maria Bertoni, Carlo Antonio Pignedoli, Alessandra Catellani, \u201cHydrogen induced metallization of b-SiC(100)-(3\u00b42) revisited by means of first principles calculations\u201d, <em>Phys. Rev. Lett.<\/em> <strong>94<\/strong>, 116103 (2005).<\/li>\n<li>A. Ferretti, A. Calzolari, R. Di Felice, F. Manghi, M. J. Caldas, M. Buongiorno Nardelli, and E. Molinari, &#8220;First principle theory of correlated transport through interacting nano-junctions&#8221;, <em>Phys. Rev. Lett.<\/em> <strong>94<\/strong>, 116802 (2005).<\/li>\n<li>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, \u201cTowards Protein Field-Effect Transistors: Report and Model of a Prototype\u201d, <em>Adv. Mater.<\/em> <strong>17<\/strong>, 816 (2005).<\/li>\n<li>Stefano Corni, Francesca De Rienzo, Rosa Di Felice, Elisa Molinari, \u201cRole of the electronic properties of Azurin active site in the electron-transfer process\u201d, <em>Int. J. Quantum Chem<\/em>. <strong>102<\/strong>, 328 (2005).<\/li>\n<li>Maria Clelia Righi, Carlo Antonio Pignedoli, Rosa Di Felice, Alessandra Catellani, and Carlo Maria Bertoni, \u201cCombined <em>ab initio <\/em>and kinetic Monte Carlo simulations of C diffusion on the \u00d63\u00b4\u00d63 b-SiC(111) surface\u201d, <em>Phys. Rev. B<\/em> <strong>71<\/strong>, 075303 (2005).<\/li>\n<li>Danny Porath, Gianaurelio Cuniberti, Rosa Di Felice, &#8220;Charge Transport in DNA-based Devices&#8221;, <em>Topics in Current Chemistry<\/em> <strong>237<\/strong>, 183-227 (2004).<\/li>\n<li>Andrea Ferretti and Rosa Di Felice, \u201cElectron delocalization at the hybrid aromatic-thiol\/Cu(100) interface\u201d, <em>Phys. Rev. B<\/em>. <strong>70<\/strong>, 115412 (2004).<\/li>\n<li>Stefano Corni, Rosa Di Felice, Elisa Molinari, \u201cOn the electronic structure analysis for one redox-active molecule\u201d, <em>Chem. Phys. Lett<\/em>. <strong>393<\/strong>, 118 (2004).<\/li>\n<li>Rosa Di Felice, Arrigo Calzolari, HouYu Zhang, \u201cTowards metalated DNA-based structures\u201d, <em>Nanotechnology<\/em> <strong>15<\/strong>, 1256 (2004).<\/li>\n<li>Rosa Di Felice, Andrea Ferretti, Carlo Mariani, Maria Grazia Betti, Chiara Baldacchini, Valeria Di Castro, &#8220;Surface-Science Approach to the Study of Mercaptobenzoxazole on Cu(100)&#8221;, <em>Surf. Sci. <\/em><strong>566-568<\/strong>, 579(2004).<\/li>\n<li>Arrigo Calzolari, Rosa Di Felice, Elisa Molinari, \u201cElectronic properties of guanine-based nanowires\u201d, <em>Solid State Communications <\/em><strong>113<\/strong><em>, <\/em>577(2004). Special issue on \u201cNew advances on collective phenomena in one-dimensional systems\u201d, ed. by H. Grabert and V. Pellegrini.<\/li>\n<li>Carlo Sbraccia, Carlo Antonio Pignedoli, Alessandra Catellani, Rosa Di Felice, Pier Luigi Silvestrelli, Flavio Toigo, Francesco Ancilotto, Carlo Maria Bertoni, \u201cChemisorption sites and reaction pathways for acetylene on Si(111)-7\u00b47)\u201d, <em>Surf. Sci.<\/em> <strong>557<\/strong>, 80 (2004).<\/li>\n<li>V. Yu. Aristov, P. Soukiassian, A. Catellani, R. Di Felice, G. Galli, \u201cExperimental and theoretical electronic structure determination of the b-SiC(001)-c(4\u00b42) surface reconstruction\u201d, Phys. Rev. B <strong>69<\/strong>, 245326 (2004).<\/li>\n<li>Rosa Di Felice and Annabella Selloni, &#8220;Adsorption Modes of Cysteine on Au(111): Thiolate, Amino-Thiolate, Disulfide&#8221;, <em>J. Chem. Phys.<\/em> <strong>120<\/strong>, 4906 (2004).<\/li>\n<li>Arrigo Calzolari, Rosa Di Felice, Elisa Molinari, Anna Garbesi, &#8220;Electron channels in biomolecular nanowires&#8221;, <em>J. Phys. Chem. B<\/em> <strong>108<\/strong>, 2509 (2004). Correction: <em>J. Phys. Chem. B<\/em> <strong>108<\/strong>, 13058 (2004).<\/li>\n<li>V. De Renzi, R. Di Felice, D. Marchetto, R. Biagi, U. Del Pennino, A. Selloni, &#8220;Ordered (3\u00b44) High Density Phase of Methylthiolate on Au(111)&#8221;, <em>J. Phys. Chem. B (Letter)<\/em> <strong>108<\/strong>, 16 (2004).<\/li>\n<li>Carlo Antonio Pignedoli, Rosa Di Felice, Carlo Maria Bertoni, \u201cSurface Effects in GaN Growth\u201d, <em>Surf. Sci.<\/em> <strong>547<\/strong>, 63 (2003).<\/li>\n<li>Maria Clelia Righi, Carlo Antonio Pignedoli, Alessandra Catellani, Rosa Di Felice, Carlo Maria Bertoni, &#8220;Ab initio simulations of homoepitaxial SiC growth&#8221;, <em>Phys. Rev. Lett. <\/em><strong>91<\/strong>, 136101 (2003).<\/li>\n<li>Rosa Di Felice, Annabella Selloni, Elisa Molinari, &#8220;A DFT study of cysteine adsorption on Au(111)&#8221;, <em>J. Phys. Chem. B<\/em> <strong>107<\/strong>, 1151 (2003).<\/li>\n<li>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, &#8220;Electronic rectification in protein devices&#8221;, <em>Appl. Phys. Lett.<\/em> <strong>82<\/strong>, 472 (2003).<\/li>\n<li>Rosa Di Felice, Carlo Antonio Pignedoli, Carlo Maria Bertoni, Alessandra Catellani, Pier Luigi Silvestrelli, Carlo Sbraccia, Francesco Ancilotto, Maurizia Palummo, Olivia Pulci, &#8220;Ab-Initio Investigation of the Adsorption of Organic Molecules at Si(111) and Si(100) Surfaces&#8221;, <em>Surf. Sci.<\/em> <strong>532-535<\/strong>, 982 (2003).<\/li>\n<li>Ross Rinaldi, Adriana Biasco, Giuseppe Maruccio, Roberto Cingolani, Dario Alliata, Laura Andolfi, Paolo Facci, Francesca De Rienzo, Rosa Di Felice, Elisa Molinari, &#8220;Solid state molecular rectifier based on self organized metalloproteins&#8221;, <em>Adv. Mater.<\/em> <strong>14<\/strong>, 1453 (2002).<\/li>\n<li>Maria Clelia Righi, Carlo Antonio Pignedoli, Giovanni Borghi, Rosa Di Felice, Carlo Maria Bertoni, Alessandra Catellani, &#8220;Surface induced stacking transition at SiC(0001)&#8221;, <em>Phys. Rev. B<\/em> <strong>66<\/strong>, 045320 (2002).<\/li>\n<li>Arrigo Calzolari, Rosa Di Felice, Elisa Molinari, Anna Garbesi, &#8220;G-Quartet Biomolecular Nanowires&#8221;, <em>Appl. Phys. Lett.<\/em> <strong>80<\/strong>, 3331 (2002). DOI: 10.1063\/1.1476700.<\/li>\n<li>Arrigo Calzolari, Rosa Di Felice, Elisa Molinari, Anna Garbesi, &#8220;Self-assembled guanine ribbons as wide-bandgap semiconductors&#8221;, <em>Physica E<\/em> <strong>13<\/strong>, 1236 (2002).<\/li>\n<li>Rosa Di Felice, Arrigo Calzolari, Elisa Molinari, Anna Garbesi, &#8220;Ab-initio study of model guanine assemblies: The role of p-p coupling and band transport&#8221;, <em>Phys. Rev. B<\/em> <strong>65<\/strong>, 045104 (2002).<\/li>\n<li>Carlo Antonio Pignedoli, Rosa Di Felice, Carlo Maria Bertoni, &#8220;Dissociative chemisorption of NH<sub>3<\/sub> molecules on GaN(0001) surfaces&#8221;, <em>Phys. Rev. B<\/em> <strong>64<\/strong>, 113301 (2001).<\/li>\n<li>Arrigo Calzolari, Carlo Antonio Pignedoli, Rosa Di Felice, Carlo Maria Bertoni, Alessandra Catellani, &#8220;Theory of Cs adsorption on InAs(110)&#8221;, <em>Surf. Sci.<\/em> <strong>491<\/strong>, 265 (2001).<\/li>\n<li>Ulrich Hohenester, Rosa Di Felice, Elisa Molinari, Fausto Rossi, \u201cTheoretical analysis of the optical spectra of In<sub>x<\/sub>Ga<sub>1-x<\/sub>N quantum dots in In<sub>y<\/sub>Ga<sub>1-y<\/sub>N layers\u201d, <em>Physica E<\/em> <strong>7<\/strong>, 934 (2000).<\/li>\n<li>Arrigo Calzolari, Carlo Antonio Pignedoli, Rosa Di Felice, Carlo Maria Bertoni, Alessandra Catellani, \u201cFirst-principle investigation of the formation of Cs-dimer-chains upon adsorption on InAs(110)\u201d, <em>Surf. Sci.<\/em> <strong>454-456<\/strong>, 207 (2000).<\/li>\n<li>Alessandra Catellani and Rosa Di Felice, \u201cEarly stages of deposition of nitrides on cubic silicon carbide: a theoretical study\u201d, <em>phys. stat. sol. (a)<\/em> <strong>177<\/strong>, 99 (2000).<\/li>\n<li>Rosa Di Felice and John E. Northrup, \u201cTheory of the clean and hydrogenated Al<sub>2<\/sub>O<sub>3<\/sub>(0001)-(1&#215;1) surfaces\u201d, <em>Phys. Rev. B <\/em><strong>60<\/strong>, R16287 (1999).<\/li>\n<li>Ulrich Hohenester, Rosa Di Felice, Elisa Molinari, Fausto Rossi, \u201cOptical spectra of nitride quantum dots: quantum confinement and electron-hole coupling\u201d, <em>Appl. Phys. Lett.<\/em> <strong>75<\/strong>, 3449 (1999).<\/li>\n<li>Rosa Di Felice, Carlo Maria Bertoni, Alessandra Catellani, \u201cFirst-principle study of b-AlN thin films on b-SiC(001)\u201d, <em>Appl. Phys. Lett. <\/em><strong>74<\/strong>, 2137 (1999).<\/li>\n<li>Rosa Di Felice and John E. Northrup, \u201cEnergetics of AlN thin films on the Al<sub>2<\/sub>O<sub>3<\/sub>(0001) surface\u201d, <em>Appl. Phys. Lett.<\/em> <strong>73<\/strong>, 936 (1998).<\/li>\n<li>Rosa Di Felice and John E. Northrup, \u201cTheory of the AlN\/SiC(1010) interfaces\u201d, <em>Phys. Rev. B <\/em><strong>56<\/strong>, 9213 (1997).<\/li>\n<li>John E. Northrup, Rosa Di Felice, J\u00f6rg Neugebauer, \u201cEnergetics of H and NH<sub>2<\/sub> on GaN(1010) and implications for the origin of nanopipe defects\u201d, <em>Phys. Rev. B<\/em> <strong>56<\/strong>, R4325 (1997).<\/li>\n<li>John E. Northrup, Rosa Di Felice, J\u00f6rg Neugebauer, \u201cAtomic structure and stability of AlN(0001) and (0001) surfaces\u201d, <em>Phys. Rev. B<\/em> <strong>55<\/strong>, 13878 (1997).<\/li>\n<li>Rosa Di Felice, John E. Northrup, J\u00f6rg Neugebauer, \u201cEnergetics of AlN thin films and the implications for epitaxial growth on SiC\u201d, <em>Phys. Rev. B<\/em> <strong>54<\/strong>, R17351 (1996).<\/li>\n<li>Anatoli I. Shkrebtii, Rosa Di Felice, Carlo Maria Bertoni, Rodolfo Del Sole, \u201cAb-initio study of structure and dynamics of the Si(100) surface\u201d, <em>Phys. Rev. B<\/em> <strong>51<\/strong>, R11201 (1995).<\/li>\n<li>Carlo Maria Bertoni and Rosa Di Felice, \u201cBasic Principles of Surface Science\u201d, <em>Surf. Rev. and Lett. <\/em><strong>2<\/strong>, 817 (1995).<\/li>\n<li>Rosa Di Felice, Anatoli I. Shkrebtii, Fabio Finocchi, Carlo Maria Bertoni, Giovanni Onida, \u201cSurface vibrations at clean and hydrogenated GaAs(110) from ab-initio molecular dynamics\u201d, <em>J. of Electr. Spectr. and Rel. Phen.<\/em> <strong>64\/65<\/strong>, 697 (1993).<\/li>\n<li>Carlo Maria Bertoni, Anatoli I. Shkrebtii, Rosa Di Felice, Fabio Finocchi, \u201cStructural and Dynamical Properties of Surfaces From ab-initio Molecular Dynamics\u201d, <em>Progr. in Surf. Sci.<\/em> <strong>42<\/strong>, 319 (1993).<\/li>\n<li>Marco Buongiorno Nardelli, Fabio Finocchi, Maurizia Palummo, Rosa Di Felice, Carlo Maria Bertoni, Fabio Bernardini, Stefano Ossicini, \u201cHydrogen covered Si(111) surfaces\u201d, <em>Surf. Sci.<\/em> <strong>269\/270<\/strong>, 879 (1992).<\/li>\n<\/ol>\n\n\n\n<\/div>\n\n\n  <\/div><\/div>\n            \n                      <\/div>\n        <\/li>\n\n              <li>\n          <button type=\"button\" class=\"accordion-trigger \" id=\"heading-1-2-MvjUaQa7ZH\" aria-controls=\"section-1-2-MvjUaQa7ZH\" aria-expanded=\"false\" aria-disabled=\"false\">\n                          <span class=\"item-title\">Book chapters (Reverse Chronological Order)<\/span>\n            \n                      <\/button>\n\n          <div id=\"section-1-2-MvjUaQa7ZH\" role=\"region\" aria-labelledby=\"heading-1-2-MvjUaQa7ZH\" class=\"accordion-panel\">\n\n                            \n    \n\n\n\n\n\n\n<div\n  class=\"cc--component-container cc--rich-text \"\n\n  \n  \n  \n  \n  \n  \n  >\n  <div class=\"c--component c--rich-text\"\n    \n      >\n\n    \n      \n<div class=\"f--field f--wysiwyg\">\n\n    \n  <ol>\n<li>R. Di Felice, A. Migliore, D. Varsano, \u201cDNA from first principles\u201d, in \u201cEncyclopedia of Nanotechnology\u201d, 6<sup>th<\/sup> edition, B. Bhushan Ed., Springer (2015). ISBN 978-94-017-9780-1. DOI 10.1007\/978-94-007-6178-0_100950-1.<\/li>\n<li>Rosa Di Felice, \u201cDNA-based Nanoelectronics\u201d, in \u201cNanobioelectronics: Electrons, Biology, and Medicine\u201d, A. Offenhauser and R. Rinaldi eds., Springer series \u201cNanostructure Science and Technology\u201d, 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.<\/li>\n<li>Rosa Di Felice and Danny Porath, \u201cDNA-based Nanoelectronics\u201d, in \u201cNanoBioTechnology: BioInspired devices and materials of the future\u201d, O. Shoseyov and I. Levy eds., Humana Press, Totowa (NJ, USA), July 2007. ISBN13: 978-1-58829-894-2. ISBN10: 1-58829-894-9.<\/li>\n<li>Rosa Di Felice and Arrigo Calzolari, \u201cElectronic structure of DNA derivatives and mimics by Density Functional Theory\u201d, in \u201c&#8217;Modern methods for theoretical physical chemistry of biopolymers\u201d, pp. 485-507, ed. by Evgeni B. Starikov, James P. Lewis and Shigenori Tanaka, Elsevier (2006).<\/li>\n<li>R. Di Felice, A. Rubio Secades, D. Varsano, A. Calzolari, \u201cElectronic structure calculations for nanomolecular systems\u201d, <em>Lect. Notes Phys. <\/em><strong>680<\/strong>, 77 (2005).<\/li>\n<li>Ross Rinaldi, Emanuela Branca, Roberto Cingolani, Rosa Di Felice, Arrigo Calzolari, Elisa Molinari, Stefano Masiero, Gian Piero Spada, Giovanni Gottarelli, Anna Garbesi, &#8220;Biomolecular electronic device based on Self-organized Deoxyguanosine nanocrystals&#8221;, in <em>Molecular Electronics II<\/em>, edited by A. Aviram, M. Ratner, V. Mujica, <em>Annals of the New York Academy of Sciences<\/em> <strong>60<\/strong>, 184-192 (2002).<\/li>\n<li>Carlo Maria Bertoni, Guido Roma, Rosa Di Felice, \u201cElectronic Structure of Adsorbates on Surfaces. Adsorption on Semiconductors.\u201d, in <em>Handbook of Surfaces II<\/em>, pp. 247-283, editors M. Scheffler and K. Horn, Elsevier (2000).<\/li>\n<\/ol>\n\n\n\n<\/div>\n\n\n  <\/div><\/div>\n            \n                      <\/div>\n        <\/li>\n\n              <li>\n          <button type=\"button\" class=\"accordion-trigger \" id=\"heading-1-3-MvjUaQa7ZH\" aria-controls=\"section-1-3-MvjUaQa7ZH\" aria-expanded=\"false\" aria-disabled=\"false\">\n                          <span class=\"item-title\">Other publications (Reverse Chronological Order)<\/span>\n            \n                      <\/button>\n\n          <div id=\"section-1-3-MvjUaQa7ZH\" role=\"region\" aria-labelledby=\"heading-1-3-MvjUaQa7ZH\" class=\"accordion-panel\">\n\n                            \n    \n\n\n\n\n\n\n<div\n  class=\"cc--component-container cc--rich-text \"\n\n  \n  \n  \n  \n  \n  \n  >\n  <div class=\"c--component c--rich-text\"\n    \n      >\n\n    \n      \n<div class=\"f--field f--wysiwyg\">\n\n    \n  <ol>\n<li>R. Di Felice, S. Corni and E. Molinari, \u201cComputational challenges about nanostructures and biosystems at surfaces\u201d, <em>Il Nuovo Cimento C<\/em> <strong>32<\/strong>, xxxx (2009), published online August 4. DOI: 10.1393\/ncc\/i2009-10370-3.<\/li>\n<li>R. Di Felice, M.C. Righi, C.A. Pignedoli, C.M. Bertoni, A. Catellani, \u201cFirst principles description of C, Si, and H adsorption on b-SiC surfaces\u201d, <em>Science and Supercomputing at CINECA \u2013 Report 2005<\/em>, pg. 443 (2006).<\/li>\n<li>R. Di Felice, A. Calzolari, H.Y. Zhang, M. Cavallari, E. Molinari, A. Garbesi, \u201cSimulation of DNA derivatives and mimics\u201d, <em>Science and Supercomputing at CINECA \u2013 Report 2005,<\/em> pg. 643 (2006).<\/li>\n<li>Rosa Di Felice and Danny Porath, \u201cVisions in Bio-Molecular Nano-Electronics in FP7\u201d, <em>E-nano Newsletter<\/em> <strong>3<\/strong>, 9 (2006). <a class=\" RLC_Start RLC_Redirect\" title=\"http:\/\/www.phantomsnet.net\/ | https:\/\/www.phantomsnet.net\/\" href=\"http:\/\/www.phantomsnet.net\">http:\/\/www.phantomsnet.net<\/a><\/li>\n<li>Carlo Antonio Pignedoli, Rosa Di Felice, Carlo Maria Bertoni, &#8220;The dissociative chemisorption of NH<sub>3<\/sub> molecules in the frame of GaN growth&#8221;, <em>Proc. 25th Inlt. Conf. Phys. Semicond.<\/em>, Osaka 2000, pp. 1499-1500, edited by N. Miura and T. Ando, Springer (2001).<\/li>\n<li>Rosa Di Felice and John E. Northrup, &#8220;Theory of Al<sub>2<\/sub>O<sub>3<\/sub>(0001) surfaces and their employment as a substrate for nitride growth&#8221;, <em>Proc. 25th Intl. Conf. Phys. Semicond.<\/em>, Osaka 2000, pp. 281-282, edited by N. Miura and T. Ando, Springer (2001).<\/li>\n<li>Ross Rinaldi, Emanuela Branca, Roberto Cingolani, Rosa Di Felice, Elisa Molinari, Stefano Masiero, Gian Piero Spada, Giovanni Gottarelli, Anna Garbesi, &#8220;Electronic characteristics of a DNA-based nanogate&#8221;, <em>Proc. 25th Int. Conf. Phys. Semicond.<\/em>, Osaka 2000, edited by N. Miura and T. Ando, Springer Berlin (2001).<\/li>\n<li>Carlo Maria Bertoni, Rosa Di Felice, Carlo Antonio Pignedoli, \u201cFirst-principle simulations of molecular processes at semiconductor surfaces\u201d, <em>Il Nuovo Cimento<\/em> <strong>20<\/strong>, 967 (1998).<\/li>\n<li>Rosa Di Felice, John E. Northrup, J\u00f6rg Neugebauer, \u201cEnergetics of AlN epitaxial wetting layers on SiC(0001)\u201d, published in: <em>III-V Nitrides<\/em>, <em>MRS Symposia Proceedings<\/em> <strong>449<\/strong>, edited by T. Moustakas, B. Monemar, I. Akasaki, and F. Ponce (MRS, Pittsburgh, Pennsylvania, 1996).<\/li>\n<li>Rosa Di Felice, Maria Laura Mantovani, Carlo Maria Bertoni, \u201cAb-initio Molecular Dynamics calculations: a parallel implementation of the Car-Parrinello method\u201d, <em>Proceedings of the 4th Euromicro Workshop on Parallel and Distributed Processing<\/em>, Braga, Portugal (1996).<\/li>\n<li>Anatoli I. Shkrebtii, Carlo Maria Bertoni, Rosa Di Felice, Rodolfo Del Sole, \u201cAtomic and Electronic Structure, Phonons and Optical Properties of Si(100) at 300 K and 900 K\u201d, <em>Proceedings of the 22nd International Conference on the Physics of Semiconductors<\/em>, Vancouver, Canada (1994).<\/li>\n<li>Rosa Di Felice, Anatoli I. Shkrebtii, Fabio Finocchi, Carlo Maria Bertoni, \u201cStructural, Dynamical and Electronic Properties of Clean and Hydrogenated GaAs(110) Surfaces from ab-initio Molecular Dynamics&#8221;, <em>Proceedings of the 21st International Conference on the Physics of Semiconductors<\/em>, Beijing, China (1992).<\/li>\n<\/ol>\n\n\n\n<\/div>\n\n\n  <\/div><\/div>\n            \n                      <\/div>\n        <\/li>\n\n          <\/ul>\n  \n  \n\n  <\/div><\/div>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":354,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"page-content-detail.php","meta":{"_acf_changed":false,"footnotes":""},"class_list":["post-156","page","type-page","status-publish","hentry"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.1.1 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Publications - CompBioNano<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/dornsife.usc.edu\/compbionano\/publications\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Publications - CompBioNano\" \/>\n<meta property=\"og:url\" content=\"https:\/\/dornsife.usc.edu\/compbionano\/publications\/\" \/>\n<meta property=\"og:site_name\" content=\"CompBioNano\" \/>\n<meta property=\"article:modified_time\" content=\"2024-12-19T08:56:37+00:00\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\/\/dornsife.usc.edu\/compbionano\/publications\/\",\"url\":\"https:\/\/dornsife.usc.edu\/compbionano\/publications\/\",\"name\":\"Publications - CompBioNano\",\"isPartOf\":{\"@id\":\"https:\/\/dornsife.usc.edu\/compbionano\/#website\"},\"datePublished\":\"2023-08-01T21:19:23+00:00\",\"dateModified\":\"2024-12-19T08:56:37+00:00\",\"breadcrumb\":{\"@id\":\"https:\/\/dornsife.usc.edu\/compbionano\/publications\/#breadcrumb\"},\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/dornsife.usc.edu\/compbionano\/publications\/\"]}]},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/dornsife.usc.edu\/compbionano\/publications\/#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"Home\",\"item\":\"https:\/\/dornsife.usc.edu\/compbionano\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Publications\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/dornsife.usc.edu\/compbionano\/#website\",\"url\":\"https:\/\/dornsife.usc.edu\/compbionano\/\",\"name\":\"CompBioNano\",\"description\":\"USC Dornsife CompBioNano\",\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\/\/dornsife.usc.edu\/compbionano\/?s={search_term_string}\"},\"query-input\":{\"@type\":\"PropertyValueSpecification\",\"valueRequired\":true,\"valueName\":\"search_term_string\"}}],\"inLanguage\":\"en-US\"}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"Publications - CompBioNano","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/dornsife.usc.edu\/compbionano\/publications\/","og_locale":"en_US","og_type":"article","og_title":"Publications - CompBioNano","og_url":"https:\/\/dornsife.usc.edu\/compbionano\/publications\/","og_site_name":"CompBioNano","article_modified_time":"2024-12-19T08:56:37+00:00","twitter_card":"summary_large_image","schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"WebPage","@id":"https:\/\/dornsife.usc.edu\/compbionano\/publications\/","url":"https:\/\/dornsife.usc.edu\/compbionano\/publications\/","name":"Publications - CompBioNano","isPartOf":{"@id":"https:\/\/dornsife.usc.edu\/compbionano\/#website"},"datePublished":"2023-08-01T21:19:23+00:00","dateModified":"2024-12-19T08:56:37+00:00","breadcrumb":{"@id":"https:\/\/dornsife.usc.edu\/compbionano\/publications\/#breadcrumb"},"inLanguage":"en-US","potentialAction":[{"@type":"ReadAction","target":["https:\/\/dornsife.usc.edu\/compbionano\/publications\/"]}]},{"@type":"BreadcrumbList","@id":"https:\/\/dornsife.usc.edu\/compbionano\/publications\/#breadcrumb","itemListElement":[{"@type":"ListItem","position":1,"name":"Home","item":"https:\/\/dornsife.usc.edu\/compbionano\/"},{"@type":"ListItem","position":2,"name":"Publications"}]},{"@type":"WebSite","@id":"https:\/\/dornsife.usc.edu\/compbionano\/#website","url":"https:\/\/dornsife.usc.edu\/compbionano\/","name":"CompBioNano","description":"USC Dornsife CompBioNano","potentialAction":[{"@type":"SearchAction","target":{"@type":"EntryPoint","urlTemplate":"https:\/\/dornsife.usc.edu\/compbionano\/?s={search_term_string}"},"query-input":{"@type":"PropertyValueSpecification","valueRequired":true,"valueName":"search_term_string"}}],"inLanguage":"en-US"}]}},"_links":{"self":[{"href":"https:\/\/dornsife.usc.edu\/compbionano\/wp-json\/wp\/v2\/pages\/156","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/dornsife.usc.edu\/compbionano\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/dornsife.usc.edu\/compbionano\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/dornsife.usc.edu\/compbionano\/wp-json\/wp\/v2\/users\/354"}],"replies":[{"embeddable":true,"href":"https:\/\/dornsife.usc.edu\/compbionano\/wp-json\/wp\/v2\/comments?post=156"}],"version-history":[{"count":7,"href":"https:\/\/dornsife.usc.edu\/compbionano\/wp-json\/wp\/v2\/pages\/156\/revisions"}],"predecessor-version":[{"id":340,"href":"https:\/\/dornsife.usc.edu\/compbionano\/wp-json\/wp\/v2\/pages\/156\/revisions\/340"}],"wp:attachment":[{"href":"https:\/\/dornsife.usc.edu\/compbionano\/wp-json\/wp\/v2\/media?parent=156"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}