Publications (2008, 2007, 2006, 2005, 2004, 2003, 2002, 2001, 2000, before 2000, chapters and reviews)

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2017

  1. F. Rose, C. Toher, E. Gossett, C. Oses, M. Buongiorno Nardelli, M. Fornari, and S. Curtarolo, AFLUX: The LUX materials search API for the AFLOWdata repositories, submitted (2017).
  2. A.R. Supka, T.E. Lyons, L. Liyanage, P. D'Amico, R. Al Rahal Al Orabi, S. Mahatara, P. Gopal, C. Toher, D. Ceresoli, A. Calzolari, S. Curtarolo, M. Buongiorno Nardelli, and M. Fornari, AFLOWpi: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians, submitted to Comp. Mat. Sci. (2017).
  3. J. J. Plata, P. Nath, D. Usanmaz, J. Carrete, C. Toher, M. de Jong, M. D. Asta, M. Fornari, M. Buongiorno Nardelli, and S. Curtarolo, An efficient and accurate framework for calculating lattice thermal conductivity of solids: AAPL - AFLOW Anharmonic Automatic Phonon Library, submitted (2017).
  4. P. Nath, J. J. Plata, D. Usanmaz, M. Fornari, M. Buongiorno Nardelli, C. Toher, and S. Curtarolo, High Throughput combinatorial method for fast and robust prediction of lattice thermal conductivity, Scripta Mater. 129, 88-93 (2017).
  5. C. Toher, C. Oses, J. J. Plata, D. Hicks, F. Rose, O. Levy, M. de Jong, M. D. Asta, M. Fornari, M. Buongiorno Nardelli, and S. Curtarolo, Combining the AFLOW GIBBS and Elastic Libraries for efficiently and robustly screening thermo-mechanical properties of solids, in press, Phys. Rev. Materials (2017).

2016

  1. P. D'Amico, L. Agapito, A. Catellani, A. Ruini, S. Curtarolo, M. Fornari, M. Buongiorno Nardelli, and A. Calzolari, Accurate ab initio tight-binding Hamiltonians: e ffective tools for electronic transport and optical spectroscopy from first principles, Phys. Rev. B, in press (2016).
  2. P. Nath, J. J. Plata, D. Usanmaz, R. Al Rahal Al Orabi, M. Fornari, M. Buongiorno Nardelli, C. Toher, and S. Curtarolo, High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation, Computational Materials Science 125, 82 (2016).
  3. Luis A. Agapito, Marco Fornari, Davide Ceresoli, Andrea Ferretti, Stefano Curtarolo and Marco Buongiorno Nardelli, Accurate Tight-Binding Hamiltonians for 2D and Layered Materials, Phys. Rev. B 93, 125137 (2016). [arXiv]
  4. D. Usanmaz, P. Nath, J. Plata, G. Hart, I. Takeuchi, M. Buongiorno Nardelli, M. Fornari and S. Curtarolo, First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides, Physical Chemistry Chemical Physics 18, 5005-5011 (2016).
  5. Luis A. Agapito, Sohrab Ismail-Beigi, Stefano Curtarolo, Marco Fornari and Marco Buongiorno Nardelli, Accurate Tight-Binding Hamiltonian Matrices from Ab-Initio Calculations: Minimal Basis Sets, Phys. Rev. B 93, 035104 (2016). [arxiv]

2015

  1. M. Buongiorno Nardelli, materialssoundmusic: a computer-aided data-driven composition environment for the sonification and dramatization  of scientific data streams, International Computer Music Conference Proceedings, 2015, 356 (2015). [link]
  2. Y. Tang, Z. M. Gibbs, L. A. Agapito, G. Liab, H.-S. Kimab, M. Buongiorno Nardelli, S. Curtarolo, and G. J. Snyder, Convergence of Multivalley Bands as Electronic Origin of High Thermoelectric Performance in CoSb3 Skutterudite, Nature Mat. 14 1223 (2015).
  3. C. E. Calderon, J. J. Plata, C. Toher, C. Oses, O. Levy, M. Fornari, A. Natan, M. Mehl, G. L. W. Hart, M. Buongiorno Nardelli, and S. Curtarolo, The AFLOW Standard for High-Throughput Materials Science Calculations, Comp. Mat. Sci. 108 Part A, 233-238 (2015). [doi=10.1016/j.commatsci.2015.07.019]. [pdf] [arxiv]
  4. Rui Dong, V. Ranjan, Marco Buongiorno Nardelli and J. Bernholc, Atomistic simulations of aromatic polyurea and polyamide for capacitive energy storage, Phys. Rev. B, 92 024203 (2015).
  5. P. Gopal, M. Fornari, S. Curtarolo, L. A. Agapito, L. Liyanage, and M. Buongiorno Nardelli, Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: a validation of the ACBN0 functional, Phys. Rev. B 91, 245202 (2015). [doi=10.1103/PhysRevB.91.245202] [pdf]
  6. A. Catellani, A. Ruini, M. Buongiorno Nardelli, and A. Calzolari, Unconventional co-existence of plasmon and thermoelectric activity in In:ZnO nanowires, RSC Advances 5, 44865 (2015).
  7. Luis A. Agapito, Stefano Curtarolo, and Marco Buongiorno Nardelli, Reformulation of DFT+U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery, Phys. Rev. X 5, 011006 (2015)
  8. Christopher Mauney, Marco Buongiorno Nardelli, Davide Lazzati, Formation and properties of astrophysical carbonaceous dust. I: ab-initio calculations of the configuration and binding energies of small carbon clusters, Astrophysical J., 800:30 (2015).

2014

  1. Cormac Toher, Jose J. Plata, Ohad Levy, Maarten de Jong, Mark Asta, Marco Buongiorno Nardelli, and Stefano Curtarolo, High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model, Phys. Rev. B 90, 174107 (2014).
  2. Richard H. Taylor, Frisco Rose, Cormac Toher, Ohad Levy, Marco Buongiorno Nardelli, Stefano Curtarolo A RESTful API for exchanging Materials Data in the AFLOWLIB.org consortium, Computational Materials Science, 10.1016/j.commatsci.2014.05.014 (2014).
  3. Rui Dong, Arrigo Calzolari, Rosa Di Felice, Ahmed El-Shafei, Maqbool Hussain, and Marco Buongiorno Nardelli, Optical Enhancement in Heteroleptic Ru(II) Polypyridyl Complexes using Electron-Donor Ancillary Ligands, The Journal of Physical Chemistry C 118 (17), pp 8747–8755 (2014)

2013

  1. Arrigo Calzolari and Marco Buongiorno Nardelli, Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach, Scientific Reports 3, 2999 (2013).
  2. Luis A. Agapito, Andrea Ferretti, Arrigo Calzolari, Stefano Curtarolo and Marco Buongiorno Nardelli, Effective and accurate representation of extended Bloch states on finite Hilbert spaces, Phys. Rev. B 88, 165127 (2013).
  3. A. Pronschinske, R. Bruce, G. Lewis, Y. Chen, A. Calzolari, M. Buongiorno Nardelli, D.A. Shultz, W. You, and D.B. Dougherty, Iron (II) Spin Crossover Films on Au(111) : Scanning Probe Microscopy and Photoelectron Spectroscopy, Chem. Commun., 2013, DOI: 10.1039/C3CC44904A.
  4. Meng Miao, Marco Buongiorno Nardelli, Qi Wang and Yingchun Liu, First principle study of the permeability of graphene to hydrogen atoms, Phys. Chem. Chem. Phys., 15, 16132-16137 (2013).
  5. Hu, Minmin; Linder, Douglas; Buongiorno Nardelli, Marco; Striolo, Alberto, Hydrogen Adsorption on Platinum–Gold Bimetallic Nanoparticles: A Density Functional Theory Study, Journal of Physical Chemistry C 117, 15050 (2013).
  6. Pronschinske, Alex; Chen, Yifeng; Lewis, Geoffrey; Calzolari, Arrigo; Shultz, David; Buongiorno Nardelli, Marco; Dougherty, Daniel, Modification of Molecular Spin Crossover in Ultra-Thin Film, NanoLetters, 13 (4), 1429–1434 (2013).
  7. Xiaodong Li, Jeffrey T. Mullen, Zhenghe Jin, Kostyantyn M. Borysenko, M. Buongiorno Nardelli and Ki Wook Kim, Intrinsic electrical transport properties of monolayer silicene and MoS2 from first principles, Phys. Rev. B 87, 115418 (2013)
  8. G. De Marzi, L. Morici, L. Muzzi, A. della Corte and M. Buongiorno Nardelli, Strain sensitivity and superconducting properties of Nb3Sn from first principles calculations, J. Phys.: Condens. Matter 25 (2013)
  9. S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, The high-throughput highway to computational materials design (invited review), Nature Materials, 12, 191 (2013).

2012

  1. Arrigo Calzolari, Thushari Jayasekera, K.W. Kim and Marco Buongiorno Nardelli, Ab thermal transport properties of nanostructures from density functional perturbation theory, J. Phys.: Condens. Matter 24 (2012) 492204.
  2. Calzolari, Arrigo; Chen, Yifeng; Lewis, Geoffrey; Dougherty, Daniel; Shultz, David; Buongiorno Nardelli, Marco, Complex Materials for Molecular Spintronics Applications: Cobaltbis(dioxolene) Valence Tautomers, from Molecules to Polymers, Journal of Physical Chemistry B, 116(43):13141-8 (2012).
  3. R. Mao, T. Jayasekera, A. Calzolari, B. D. Kong, K. W. Kim, and M. Buongiorno Nardelli, Phonon Engineering in Nanostructures: Controlling Interfacial Thermal Resistance in Graphene/Dielectric Heterojunctions, Applied Physics Letters, 101, 113111 (2012).
  4. Kesong Yang, Wahyu Setyawan, Shidong Wang, Marco Buongiorno Nardelli, and Stefano Curtarolo, A search model for topological insulators with high-throughput robustness descriptor, Nature Materials, DOI: 10.1038/NMAT3332 (PUBLISHED ONLINE: 13 MAY 2012)
  5. A. N. Sidorov, D. K. Gaskill, M. Buongiorno Nardelli, J. L. Tedesco, R. L. Myers-Ward, C. R. Eddy Jr., T. Jayasekera, K. W. Kim, R. Jayasingha,A. Sherehiy,R. Stallard,and G. U. Sumanasekera Charge transfer equilibria in ambient-exposed epitaxial graphene on (000-1) 6H-SiC, J. of Appl. Phys. in press.
  6. Thushari Jayasekera, K. W. Kim, and M. Buongiorno Nardelli, Electronic and Structural Properties of Turbostratic Epitaxial Graphene on the 6H-SiC (000-1) Surface, Proceedings of ICSCRM 2011, in press.
  7. V. Ranjan, Marco Buongiorno Nardelli, and J. Bernholc, Electric field induced phase transitions in polymers: A novel mechanism for high speed energy storage, Phys. Rev. Letters, 108, 087802 (2012).
  8. Andreas Sandin, Thushari Jayasekera, J. E. Rowe, Ki Wook Kim, M. Buongiorno Nardelli, Daniel B. Dougherty, Multiple coexisting intercalation structures of sodium in epitaxial graphene-SiC interfaces, Phys. Rev. B, 85, 125410 (2012).
  9. Stefano Curtarolo, Wahyu Setyawan, Richard H. Taylor, Shidong Wang, Junkai Xue, Kesong Yang, Gus L. W. Hart, Stefano Sanvito, Marco Buongiorno Nardelli, Natalio Mingo, and Ohad Levy AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations, Computational Materials Science, 58 227 (2012).
  10. Meng Miao, Ying-Chun Liu, Qi Wang, Tao Wu, Liping Huang, Keith Gubbins, and Marco Buongiorno Nardelli, Activation of water on the TiO2 (110) surface: the case of Ti adatoms, Journal of Chemical Physics, 136, 064703 (2012).

2011

  1. X. Li, K. M. Borysenko, J. Mullen, M. Buongiorno Nardelli, K. W. Kim, Electron transport properties of bilayer graphene, Phys. Rev. B, 84, 195453 (2011).
  2. Thushari Jayasekera, S. Xu, K. W. Kim, and M. Buongiorno Nardelli, Electronic properties of the graphene/6H-SiC(000-1) interface: A first-principles study,Phys. Rev. B, 84, 035442 (2011).
  3. Morrow, Brian; Resasco, Daniel; Striolo, Alberto; Buongiorno Nardelli, Marco, CO Adsorption on Noble Metal Clusters: Local-Environment Effects, Journal of Physical Chemistry, C, 115, 5637 (2011).
  4. K. M. Borysenko, J. T. Mullen, X. Li, Y. G. Semenov, J. M. Zavada, M. Buongiorno Nardelli, and K. W. Kim, Electron-phonon interactions in bilayer graphene, Phys. Rev. B 83, 161402(R) (2011)

2010

  1. S. Paul and M. Buongiorno Nardelli, Rational computational design of optimal catalytic surfaces, Appl. Phys. Lett. 97, 233108 (2010)
  2. X. Li, E. A. Barry, J. M. Zavada, M. Buongiorno Nardelli, K. W. Kim, Surface Polar Phonon Dominated Electron Transport in Graphene, Appl. Phys. Lett. 97, 232105 (2010).
  3. Y. Chen, T. Jayasekera, A. Calzolari, K.W. Kim and M. Buongiorno Nardelli, Thermoelectric properties of graphene nanoribbons, junctions and superlattics, J. of Physics: Condensed Matter, Fast Track Communication, 22, 372202 (2010).
  4. X. Li, E. A. Barry, J. M. Zavada, M. Buongiorno Nardelli, K. W. Kim, Influence of Carrier-Carrier Scattering on Electron Transport in Monolayer Graphene, Appl. Phys. Lett. 97, 082101 (2010), also arXiv:1005.2631.
  5. V. Ranjan, L. Yu, Serge Nakhmanson, Jerry Bernholc and M. Buongiorno Nardelli, Polarization effects and phase equilibria in high-energy-density polyvinylidene-fluoride-based polymers, Acta Cryst. A 66, 553557 (2010).
  6. Yingchun Liu, Liping Huang, Keith Gubbins, and Marco Buongiorno Nardelli, Dissociation of Water over Ti-Decorated C60, J. Chem. Phys. 133, 084510 (2010).
  7. Santagata, Nancy; Lakhani, Amit; Davis, Bryce; Luo, Pengshun; Buongiorno Nardelli, Marco; Pearl, Thomas, Chiral Steering of Molecular Organization in the Limit of Weak Adsorbate-Substrate Interactions: Enantiopure and Racemic Tartaric Acid Domains on Ag(111), The Journal of Physical Chemistry C (2010) vol. 114 (19) pp. 8917-8925
  8. Thushari Jayasekera, B. D. Kong, K. W. Kim, and M. Buongiorno Nardelli, Band Engineering and Magnetic Doping of Epitaxial Graphene on SiC (0001), Phys. Rev. Lett. 104, 146801 (2010).
  9. K. M. Borysenko, J. T. Mullen, E. A. Barry, S. Paul, Y. G. Semenov, J. M. Zavada, M. Buongiorno Nardelli and K. W. Kim, First Principles Analysis of Electron-Phonon Interaction in Graphene,Phys. Rev. B Rapid Communications, 81, 121412 (2010).
  10. Liping Huang, Ying-Chun Liu, Keith E. Gubbins and Marco Buongiorno Nardelli, Ti-decorated C60 as catalyst for hydrogen generation and storage, Applied Physics Letters 96(6): 063111-063113 (2010).
  11. Arrigo Calzolari, Wei Jin, Janice E. Reutt-Robey and Marco Buongiorno Nardelli, Substrate-Mediated Intermolecular Hybridization in Binary Phthalocyanine Superstructures, The Journal of Physical Chemistry C 114(2): 1041-1045 (2010).

2009

  1. Liping Yu, V. Ranjan, M.Buongiorno Nardelli, J. Bernholc, First-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces, Phys. Rev. B 80, 165432 (2009).
  2. Sujata Paul, Erik E. Santiso and Marco Buongiorno Nardelli, Sequestration and selective oxidation of carbon monoxide on graphene edges, Journal of Physics: Condensed Matter, 21, 355008 (2009).
  3. Pantano, A. and M. Buongiorno Nardelli, Simulation of the Electromechanical Behavior of Multiwall Carbon Nanotubes, Acs Nano 3(10): 3266-3272 (2009).
  4. B.D. Kong, S. Paul, M.Buongiorno Nardelli, K.W. Kim, First-principles analysis of lattice thermal conductivity in monolayer and bilayer graphene, Phys. Rev. B, 80, 033406 (2009).
  5. L. Huang, D. Rocca, S. Baroni, K. Gubbins, and M. Buongiorno Nardelli, Molecular design of photoactive acenes for organic photovoltaics, J. Chem. Phys., 130, 194701 (2009).
2008

  1. M. Nunez and M. Buongiorno Nardelli, Onset of ferrielectricity and the hidden nature of nanoscale polarization in ferroelectric thin films, Phys. Rev. Lett, 101, 107603 (2008).
  2. M. Nunez and M. Buongiorno Nardelli, Interface phase and tuning of polarization in metal-ferroelectric junctions: A theoretical study, Appl. Phys. Lett. 92, 252903 (2008).
  3. Liping Huang, E.E.Santiso, M. Buongiorno Nardelli and K.E. Gubbins, Catalytic role of carbons in the methane decomposition for CO and CO2-free
    hydrogen generation,
    J. of Chemical Physics, 128 (21), 214702 (2008).
  4. Liping Yu, V. Ranjan, W. Lu, J. Bernholc and M. Buongiorno Nardelli, Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations, Phys. Rev. B 77, 245102 (2008)
  5. EE Santiso, M Buongiorno Nardelli, KE Gubbins, Isomerization kinetics of small hydrocarbons in confinement, Adsorption, 14, 181 (2008)
  6. EE Santiso, M Buongiorno Nardelli, KE Gubbins, A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons, JOURNAL OF CHEMICAL PHYSICS, 128 (3): Art. No. 034704 JAN 21 2008
  7. G Kim, SC Wang, WC Lu, M Buongiorno Nardelli, J Bernholc, Effects of end group functionalization and level alignment on electron transport in molecular devices, JOURNAL OF CHEMICAL PHYSICS, 128 (2): Art. No. 024708 JAN 14 2008

2007

  1. A. Calzolari, A. Ferretti and M. Buongiorno Nardelli, Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine based devices, Nanotechnology, 18, 424013 (2007).
  2. S. Wippermann, W.G. Schmidt, A. Calzolari, M. Buongiorno Nardelli, A.A. Stekolnikov, K. Seino, F. Bechstedt, Quantum conductance of In nanowires on Si(111) from first principles calculations, Surf. Sci. 601, 4045 (2007)
  3. V. Ranjan, L. Yu, M. Buongiorno Nardelli and J. Bernholc, Phase Equilibria in High Energy Density PVDF-Based Polymers, Phys. Rev. Lett., 99, 047801 (2007).
  4. A. A. Stekolnikov, K. Seino, and F. Bechstedt, S. Wippermann and W. G. Schmidt, A. Calzolari and M. Buongiorno Nardelli, Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance, Phys. Rev. Lett. 98, 026105 (2007).
  5. Santiso EE, Kostov MK, George AM, Buongiorno Nardelli M, Gubbins KE, Confinement effects on chemical reactions - Toward an integrated rational catalyst design Appl. Surf. Sci. 253, 5570-5579 (2007)
  6. Bernholc J, Lu W, Nakhmanson SM, Hahn PH, Meunier V, Buongiorno Nardelli M, Schmidt WG , Atomic scale design of nanostructures, Mol. Phys. 105, 147-156 (2007)

2006

  1. E.E. Santiso, A.M. George, K.E. Gubbins and M. Buongiorno Nardelli, Effect of confinement by porous carnbons on the unimolecular decomposition of formaldehyde, J. Chem. Phys. 125, 084711 (2006).
  2. M. Nunez and M. Buongiorno Nardelli, Tuning the Schottky Barrier Height in Metal-Alkaline Earth Oxide Interfaces, Physica Status Solidi, 243, 2081 (2006).
  3. M. Nunez and M. Buongiorno Nardelli, First principles theory of metal-alkaline earth oxide interfaces, Phys. Rev. B, 73, 235422 (2006)

2005

  1. E.E. Santiso, A.M. George, M.Sliwinska-Bartkowiak M, M.K. Kostov, K.E. Gubbins and M. Buongiorno Nardelli, Effect of confinement on chemical reactions Adsorption, 11, 349 (2005).
  2. S.M. Nakhmanson, M. Buongiorno Nardelli, J. Bernholc, Collective polarization effects in beta-polyvinylidene fluoride and its copolymers with tri- and tetrafluoroethylene, Phys. Rev. B 72, 115210 (2005).
  3. M.K. Kostov, E.E. Santiso, A.M.George, K.E. Gubbins and M. Buongiorno Nardelli, Dissociation of water on defective carbon substrates, Phys. Rev. Lett. 95, 136105 (2005).
  4. E.E. Santiso, A.M. George, C.H. Turner, M.K. Kostov, K.E. Gubbins, M.Buongiorno Nardelli, and M. Sliwinska Bartkowiak, Adsorption & Catalysis: Effect of Confinement on Reactions, Appl. Surf. Sci., in press (2005).
  5. A. Calzolari and M. Buongiorno Nardelli, First principles theory of artificial atomic chains on NiAl(110) surface, Phys. Rev. B 72, 045416 (2005).
  6. Young-Su Lee, M. Buongiorno Nardelli and Nicola Marzari, Band Structure and Quantum Conductance of functionalized Carbon Nanotubes from Maximally-Localized Wannier Functions, Phys. Rev. Lett. 95, 076804 (2005).
  7. 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 (vol 4, art no 116802, 2005), Phys. Rev. Lett. 94, 179901 (2005).
  8. Q. Zhao, M. Buongiorno Nardelli, W. Lu and J. Bernholc, Carbon nanotube-matal cluster composites: a new road to chemical sensors?, NanoLett. 5, 847 (2005).
  9. 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).
  10. K.W. Edmonds, P. Boguslawski, K.Y. Wang, R.P. Campion, S.V. Novikov, N.R.S. Farley, B.L. Gallagher, C.T. Foxon, M.Sawicki, T.Dietl, M. Buongiorno Nardelli, J. Bernholc, Comment on "Mn interstitial diffusion in (Ga,Mn)As'' - Reply, Phys. Rev. Lett. 94, 139702 (2005).

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2004

  1. Young-Su Lee, M. Buongiorno Nardelli and Nicola Marzari, Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations, IEEE Transactions on Nanotechnology, in press.
  2. J. Bernholc, S. Nakhmanson, V. Meunier and M. Buongiorno Nardelli, Understanding and enhancing polarization in complex materials, Computing in Science & Engineering, 6 (6) (2004).
  3. J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. M. Nakhmanson, and Q. Zhao, Atomic Scale Design of Nanostructures, Proc. Indo-US workshop on "Nanoscale Materials: From Science to Technology," Nova Science Publishers, in press (2005).
  4. A. Pantano, D.M. Parks, M.C. Boyce and M. Buongiorno Nardelli, Mixed finite-element-tight binding electromechanical analysis of carbon nanotubes, J. of Applied Phys. 96, 6756 (2004).
  5. J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. M. Nakhmanson, and Q. Zhao, Large-scale quantum-mechanical simulations of nanoscale devices and new materials,DoD 2004 Users Group Conference, IEEE, in press (2004).
  6. A. Calzolari, C. Cavazzoni and M. Buongiorno Nardelli, Electronic and transport properties of artificial gold chains, Phys. Rev. Lett. 93, 096404 (2004).
  7. M. Buongiorno Nardelli, F.J. Walker and R. A. McKee, Crystalline oxides on semiconductors: a future for the nanotransistor, Phisica Status Solidi B, 241, 2279 (2004).
  8. F. J. Walker, M. Buongiorno Nardelli, W. A. Shelton, G. M. Stocks and R. A. McKee, Electrostatic consequences of the interface phase for a crystalline oxide on Silicon, Proc. Electrochem. Soc., in press (2004).
  9. M. Buongiorno Nardelli, N. Moghadam, W.A. Shelton, G.M. Stocks, F.J. Walker, M.F. Chisholm, R.A. McKee, Structure and electrodynamics at a crystalline oxide-semiconductor heterojunction: dipole charges and the "Coulomb Buffer" in the Si(001):SrSi2:SrO interface, Trans. MRS-J, 29, 707 (2004).
  10. S. Nakhmanson, M. Buongiorno Nardelli and J. Bernholc, Ab initio studies of polarization and piezoelectricity in vinylidene
    fluoride and BN-based polymers
    , Phys. Rev. Lett., 92, 115504 (2004).
  11. K.W. Edmonds, P. Boguslawski, K.Y. Wang, R.P. Campion, N.R.S. Farley, B.L. Gallagher, C.T. Foxon, M. Sawicki, T. Dietl, M. Buongiorno Nardelli, J. Bernholc, Mn Interstitial Diffusion in (Ga,Mn)As, Phys. Rev. Lett., 92, 037201(2004)
  12. A. Calzolari, N. Marzari, I. Souza and M. Buongiorno Nardelli , Ab-initio transport properties of nanostructures from maximally-localized Wannier functions , Phys. Rev. B 69, 035108 (2004).

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2003

  1. V. Meunier, M. Buongiorno Nardelli , T. Zacharia, J. Bernholc and J.-C. Charlier, response to comment to Intrinsic electronic transport properties of carbon nanotube Y-junctions , Appl. Phys. Lett., 83, 1676 (2003).
  2. E. Hernández, V. Meunier, B.W. Smith, R. Rurali, H. Terrones, M. Buongiorno Nardelli , M. Terrones, D. E. Luzzi and J.-C. Charlier, Fullerene coalescence in nanopeapods: a path to novel tubular carbon, Nanoletters, 3 , 1037 (2003).
  3. R. McKee, F. Walker, M. Buongiorno Nardelli , W.A. Shelton and G.M. Stocks, " The interface phase and   the Shottky barrier for a crystalline dielectric on silicon ", Science, 300 (5626), 1726 (2003).
  4. S. Nakhmanson, A. Calzolari, V. Meunier, J. Bernholc and M. Buongiorno Nardelli , Spontaneous polarization and piezoelectricity in boron nitride nanotubes , Phys. Rev. B, 67 , 235406 (2003).

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2002

  1. V. Meunier, M. Buongiorno Nardelli , T. Zacharia, J. Bernholc and J.-C. Charlier, Intrinsic electronic transport properties of carbon nanotube Y-junctions, Appl. Phys. Lett. 81 , 5234 (2002).
  2. V. Meunier, C. Roland, J.Bernholc and M. Buongiorno Nardelli , Electronic and field emission properties of boron nitride/carbon nanotube superlattices , Appl. Phys. Lett. 81 , 46 (2002)
  3. Q. Zhao, M. Buongiorno Nardelli and J. Bernholc, Ultimate strength of carbon nanotubes: a theoretical study , Phys. Rev. B, 65 , 144105 (2002).
  4. M. Buongiorno Nardelli , J.-L. Fattebert and J. Bernholc, Quantum Transport in Nanotube Based Structures , Mat. Res. Soc. Proc., 706, (2002).

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2001

  1. M. Buongiorno Nardelli , J.-L. Fattebert and J. Bernholc, An O(N) real-space method for ab initio quantum transport calculations: application to carbon nanotube-metal contacts , Phys. Rev. B, 64 , 245423 (2001).
  2. V. Meunier, M. Buongiorno Nardelli , C. Roland and J. Bernholc, Structural and electronic properties of carbon nanotube tapers , Phys. Rev. B, 64 , 195419 (2001).

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2000

  1. S. Paulson, A. Helser, M. Buongiorno Nardelli , R.M. Taylor II, M. Falvo, R. Superfine, S. Washburn,   Tunable Resistance of a Carbon Nanotube-Graphite Interface , Science, 290 , 1742 (2000).
  2. M. Buongiorno Nardelli , J.-L. Fattebert, D. Orlikowski, C.   Roland, Q. Zhao and J. Bernholc, Mechanical properties, defects and electronic behavior of carbon nanotubes , Carbon, 38 , 1703 (2000).
  3. C. Roland, M. Buongiorno Nardelli , H. Guo, H. Mehrez, J. Wang and Y. Wei, Theoretical investigations of quantum transport through carbon nanotube devices , Surf. Sci. Rev. and Lett. 7 , 637-642 (2000).
  4. C. Roland, J. Bernholc, C. Brabec, M. Buongiorno Nardelli and A. Maiti, Theoretical investigations of carbon nanotube growth , Mol. Sim., 25 , 1 (2000).
  5. J. Bernholc, M. Buongiorno Nardelli , J.-L. Fattebert, D. Orlikowski, C. Roland, F. Rosef and Q. Zhao, Atomic transformations and quantum transport in carbon nanotubes , Mat. Res. Soc. Proc. 593 , 547 (2000).
  6. D. Orlikowski, M. Buongiorno Nardelli , J. Bernholc and C. Roland, Addimers on strained carbon nanotubes: a new route to quantum dot formation , Mat. Res. Soc. Proc. 593 , 149 (2000).
  7. D. Orlikowski, M. Buongiorno Nardelli , J. Bernholc and C. Roland, Simulations of STM images and quantum transport in defective carbon nanotubes , Phys. Rev. B 61 , 14149 (2000).
  8. C. Roland, M. Buongiorno Nardelli , J. Wang and H. Guo, Dynamic conductance of carbon nanotubes , Phys. Rev. Lett. 84 , 2921 (2000).

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Before 2000

  1. M. Buongiorno Nardelli and J. Bernholc, Mechanical deformations and coherent transport in carbon nanotubes , Phys. Rev. B Rapid Comm. 60 , R16338 (1999).
  2. D. Orlikowsky, M. Buongiorno Nardelli , J. Bernholc and C. Roland, Formation of carbon nanotube-based quantum dots , Phys. Rev. Lett. 83 , 4132 (1999).
  3. M. Buongiorno Nardelli , A general approach to electronic transport in extended systems: application to carbon nanotubes , Phys. Rev. B, 60 , 7828 (1999).
  4. M. Buongiorno Nardelli , B.I. Yakobson and J. Bernholc, Brittle and ductile behavior in carbon nanotubes , Phys. Rev. Lett. 81 , 4656 (1998).
  5. M. Buongiorno Nardelli , C. Roland and J. Bernholc, Theoretical bounds for multiwalled carbon nanotube growth as set by the lip-lip interaction , Chem. Phys. Lett., 296 , 471 (1998).
  6. J. Bernholc, C. Brabec, M. Buongiorno Nardelli , A. Maiti, C. Roland, and B. I. Yakobson, Theory of Growth and Mechanica Properties of Nanotubes , Applied Physics A, 67 , 39 (1998).
  7. K. Rapcewicz, M. Buongiorno Nardelli , C. Bungaro, E.L. Briggs, and J. Bernholc, Theory of interfaces and surfaces of wide-gap nitrides , Nitride Semiconductors Symposium, Mat. Res. Soc., 899 (1998).
  8. M. Buongiorno Nardelli , B.I. Yakobson and J. Bernholc, Mechanism of strain release in carbon nanotubes , Phys. Rev. B Rapid Communications 57 , R4277 (1998).
  9. M. Buongiorno Nardelli , C. Brabec, A. Maiti, C. Roland and J. Bernholc, Lip-lip interactions and the growth of multiwalled carbon nanotubes , Phys. Rev. Lett. 80 , 313 (1998).
  10. M. Buongiorno Nardelli , K. Rapcewicz and J.~Bernholc, Polarization field effects on the electron-hole recombination dynamics in In 0.2 Ga 0.8 N/In 1-x Ga x N multiple quantum wells , Applied Phys. Lett. 27 , 3135 (1997).
  11. K. Rapcewicz, M. Buongiorno Nardelli and J.~Bernholc, Theory of surface m orphology of wurtzite GaN (0001) surfaces Phys. Rev. B Rapid Communications 56 , R12725 (1997).
  12. B. Yakobson, M. Buongiorno Nardelli , M.-P. Campbell, C.J. Brabec, and J. Bernholc, Modeling of structural stabilityand tensile strength of Carbon nanotubes , Proceedings of the Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, 4 , 907 (1997).
  13. M. Buongiorno Nardelli , K. Rapcewicz, and J. Bernholc,   Theory of Interfaces and surfaces in wide-gap nitrides , J. Vac. Sci. Technol. B, 15 , 1144 (1997).
  14. J. Bernholc, E.L. Briggs, D.J. Sullivan, C.J. Brabec, M. Buongiorno Nardelli , K. Rapcewicz, C. Roland and M. Wensell, Real-Space Multigrid Methods for Large-ScaleElectronic Structure Problems , International ournal of Quantum Physics, 65 , 531 (1997).
  15. M. Buongiorno Nardelli , K. Rapcewicz and J. Bernholc, Strain Effects on the interface properties of nitride semiconductors , Phys. Rev. B Rapid Communications, 55 , R7323 (1997).
  16. M. Buongiorno Nardelli , K. Rapcewicz, E.L. Briggs, C. Bungaro and J. Bernholc, Theory of interfaces in wide-gap nitrides , Mat. Res. Soc. Proc. 449 , 465 (1997).
  17. K. Rapcewicz, M. Buongiorno Nardelli , B. Chen, Z. Zhang and J. Bernholc, Theory of surfaces and interfaces in wide-gap nitrides , Proceedings of the First Symposium on III-V Nitride Materials and Processes, 76 (1996).
  18. J. Bernholc, P. Bogus?awski, E.L. Briggs, M. Buongiorno Nardelli , B. Chen, K. Rapcewicz and Z. Zhang, Theory of defects, doping, surfaces and interfaces in wide-gap nitrides , Mat. Res. Soc. Proc. 423 , 465 (1996).
  19. M. Buongiorno Nardelli , D. Cvetko, V. De Renzi, L. Floreano, R. Gotter, A. Morgante, M. Peloi and F. Tommasini, Ultra high vacuum single layer formation of alpha-hexathienil on the (1x2)Au(110) surface , J. Synth.   Metals, 76 , 173 (1996).
  20. M. Buongiorno Nardelli , D. Cvetko, V. De Renzi, L. Floreano, R. Gotter, A. Morgante, M. Peloi and F. Tommasini, Ordering of a prototypical conjugated molecular system during monolayer growth on the (1x2)Au(110) surface , Phys.   Rev. B, 53 , 1095 (1996).
  21. M. Buongiorno Nardelli , Density Functional Theory of van der Waals forces: He interaction with a semiconductor surface , Solid State Communications, 97 , 215 (1996).
  22. M. Buongiorno Nardelli , D. Cvetko, V. De Renzi, L. Floreano, A.   Morgante, M. Peloi and F. Tommasini, Low energy vibrations at InSb(110) surface , Phys. Rev. B, 52 , 16720 (1995).
  23. M. Buongiorno Nardelli , S. Baroni, P. Giannozzi, High-pressure low-symmetry phases of Cesium Halides , Phys. Rev. B 51 , 8060 (1995).
  24. M. Buongiorno Nardelli , S. Baroni, P. Giannozzi, Phonon softening and low-symmetry phases of Cesium Iodide , Phys. Rev. Lett. 69 , 1069 (1992).
  25. 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).
  26. C.M. Bertoni, F. Finocchi, F. Bernardini, M. Buongiorno Nardelli , Hydrogen on semiconductor surfaces: theory of the electronic structure , Physica B, 170 , 429 (1991).
  27. C.M. Bertoni, M. Buongiorno Nardelli , F. Bernardini, F. Finocchi, E.   Molinari, Full ab- initio calculation of the structural parameters of H on GaAs(110) , in ``The structure of surfaces III'', ed. S.Y. Tong, M.A. van Hove, K. Takayanagi and X.D. Xie, Springer, Berlin, (1991), 639-642.
  28. C.M. Bertoni, M. Buongiorno Nardelli, F. Bernardini, F. Finocchi, and E. Molinari, Structure and vibrational properties of hydrogen on GaAs (110), Proc. 20th International Conference on the Physics of Semiconductors (Thessaloniki, August 1990), edited by E. Anastassakis and J.D. Joannopulos, World Scientific, Singapore (1990), p. 163.
  29. C.M. Bertoni, M. Buongiorno Nardelli , F. Bernardini, F. Finocchi, E.   Molinari, Chemisorption of H on GaAs (110): a first-principle calculation , Europhys. Lett. 13 , 653 (1990).
  30. C.M. Bertoni, M. Buongiorno Nardelli , E. Molinari, Hydrogen adsorption on compound semiconductor surfaces , Vacuum, 41 , 663 (1990).
  31. C.M. Bertoni, M. Buongiorno Nardelli , E. Molinari, Hydrogen adsorption on compound semiconductor surfaces , Il Vuoto Sci. e Tecnol. 20 , 26 (1990)

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Invited papers, review articles and books

  1. Erik E. Santiso, Liping Huang, Milen K. Kostov, Aaron M. George, Keith E. Gubbins and Marco Buongiorno Nardelli Ab initio simulations of chemical reactions in nanostructured carbon materials, in “Quantum Chemical Calculations of Surfaces and Interfaces of Materials” (Editors: V. A. Basiuk  and P. Ugliengo) American Scientific Publishers, in press (2007).
  2. M. Buongiorno Nardelli, V. Meunier and S. Nakhmanson, Polarization in nanotubes, in “Nanoengineering of structural materials”, ed. By M. Schulz, A. Kelkar, and M. Sundaresan, CRC Press (Boca Raton, FL, 2005).
  3. M. Buongiorno Nardelli and R. McKee, Un futuro per il nanotransistor (A future for the nanotransistor) , Le Scienze (Italian edition of "Scientific American"), 422 , 70 (2003).
  4. J.-L. Fattebert and M. Buongiorno Nardelli , Finite difference methods for ab initio electronic structure and quantum transport calculations of nanostructures , in " Handbook of Numerical Analysis", Volume X, Special volume: Computational Chemistry, edited by C. Le Bris, Elsevier Science, (2003).
  5. J. Bernholc, D. Brenner, M. Buongiorno Nardelli , V. Meunier and C. Roland, Mechanical and electrical properties of nanotubes, Annu. Rev. Mat. Res. 32 , 347 (2002).
  6. J. Bernholc, M. Buongiorno Nardelli , D. Orlikowski, C. Roland and Q. Zhao, Atomic transformations, strength, plasticity and electron transport in strained carbon nanotubes , in ``Fiber Fracture,'' edited by M. Elices, Elsevier, (2000).
  7. J. Bernholc, M. Buongiorno Nardelli , J.-L. Fattebert, D. Orlikowski, C. Roland and Q. Zhao, Mechanical Properties and Electronic Transport in Carbon Nanotubes , edited by D. Tomanek and R. J. Enbody, Kluwer Academic Publishing, (2000).
  8. J. Bernholc, E. L. Briggs, C. Bungaro, M. Buongiorno Nardelli , J.-L. Fattebert, K. Rapcewicz, C. Roland, W. G.   Schmidt and Q. Zhao, Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Nanotubes, and QuantumTransport , in ``Atomistic Modeling of Materials Properties and Phenomena'' edited by P. Deak, M. Pederson, and T. Frauenheim, Wiley-VCH (1999).
  9. S. Baroni, C.M. Bertoni, M. Buongiorno Nardelli , E. Molinari, Diagonalization of large matrices for large-scale electronic-structure calculations in ``Supercomputing Tools for Science and Engineering'', ed. D.   Laforenza and R. Perego, Franco Angeli, Milano, (1990),   645-649.

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