Marco Buongiorno Nardelli

Dong, R., Ranjan, V., Buongiorno Nardelli, M., & Bernholc, J. (2016). First-principles simulations of PVDF copolymers with high dielectric energy density: PVDF-HFP and PVDF-BTFE. Physical Review B, 94(1). https://doi.org/10.1103/physrevb.94.014210

Dong, R., Ranjan, V., Buongiorno Nardelli, M., & Bernholc, J. (2015). Atomistic simulations of aromatic polyurea and polyamide for capacitive energy storage. Physical Review B, 92(2). https://doi.org/10.1103/physrevb.92.024203

Miao, M., Liu, Y., Wang, Q., Wu, T., Huang, L., Gubbins, K. E., & Nardelli, M. B. (2012). Activation of water on the TiO2 (110) surface: The case of Ti adatoms. JOURNAL OF CHEMICAL PHYSICS, 136(6). https://doi.org/10.1063/1.3682781

Ranjan, V., Nardelli, M. B., & Bernholc, J. (2012). Electric Field Induced Phase Transitions in Polymers: A Novel Mechanism for High Speed Energy Storage. Physical Review Letters, 108(8). https://doi.org/10.1103/physrevlett.108.087802

Sandin, A., Jayasekera, T., Rowe, J. E., Kim, K. W., Buongiorno Nardelli, M., & Dougherty, D. B. (2012). Multiple coexisting intercalation structures of sodium in epitaxial graphene-SiC interfaces. Physical Review B, 85(12). https://doi.org/10.1103/physrevb.85.125410

Borysenko, K. M., Mullen, J. T., Li, X., Semenov, Y. G., Zavada, J. M., Nardelli, M. B., & Kim, K. W. (2011). Electron-phonon interactions in bilayer graphene. Physical Review B, 83(16). https://doi.org/10.1103/physrevb.83.161402

Jayasekera, T., Xu, S., Kim, K. W., & Nardelli, M. B. (2011). Electronic properties of the graphene/6H-SiC(0001¯) interface: A first-principles study. Physical Review B, 84(3). https://doi.org/10.1103/physrevb.84.035442

Jayasekera, T., Kong, B. D., Kim, K. W., & Buongiorno Nardelli, M. (2010). Band Engineering and Magnetic Doping of Epitaxial Graphene on SiC (0001). Physical Review Letters, 104(14). https://doi.org/10.1103/physrevlett.104.146801

Santagata, N. M., Lakhani, A. M., Davis, B. F., Luo, P., Nardelli, M. B., & Pearl, T. P. (2010). Chiral Steering of Molecular Organization in the Limit of Weak Adsorbate-Substrate Interactions: Enantiopure and Racemic Tartaric Acid Domains on Ag(111). JOURNAL OF PHYSICAL CHEMISTRY C, 114(19), 8917–8925. https://doi.org/10.1021/jp912124v

Borysenko, K. M., Mullen, J. T., Barry, E. A., Paul, S., Semenov, Y. G., Zavada, J. M., … Kim, K. W. (2010). First-principles analysis of electron-phonon interactions in graphene. Physical Review B, 81(12). https://doi.org/10.1103/physrevb.81.121412

Li, X., Barry, E. A., Zavada, J. M., Nardelli, M. B., & Kim, K. W. (2010). Influence of electron-electron scattering on transport characteristics in monolayer graphene. Applied Physics Letters, 97(8).

Ranjan, V., Yu, L., Nakhmanson, S., Bernholc, J., & Nardelli, M. B. (2010). Polarization effects and phase equilibria in high-energy-density polyvinylidene-fluoride-based polymers. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 66, 553–557. https://doi.org/10.1107/s0108767310026358

Paul, S., & Nardelli, M. B. (2010). Rational computational design of optimal catalytic surfaces. APPLIED PHYSICS LETTERS, 97(23). https://doi.org/10.1063/1.3525372

Calzolari, A., Jin, W., Reutt-Robey, J. E., & Nardelli, M. B. (2010). Substrate-Mediated Intermolecular Hybridization in Binary Phthalocyanine Superstructures. JOURNAL OF PHYSICAL CHEMISTRY C, 114(2), 1041–1045. https://doi.org/10.1021/jp908166j

Li, X., Barry, E. A., Zavada, J. M., Buongiorno Nardelli, M., & Kim, K. W. (2010). Surface polar phonon dominated electron transport in graphene. Applied Physics Letters, 97(23), 232105. https://doi.org/10.1063/1.3525606

Chen, Y., Jayasekera, T., Calzolari, A., Kim, K. W., & Buongiorno Nardelli, M. (2010). Thermoelectric properties of graphene nanoribbons, junctions and superlattices. Journal of Physics: Condensed Matter, 22(37), 372202. https://doi.org/10.1088/0953-8984/22/37/372202

Huang, L., Liu, Y.-C., Gubbins, K. E., & Nardelli, M. B. (2010). Ti-decorated C-60 as catalyst for hydrogen generation and storage. APPLIED PHYSICS LETTERS, 96(6). https://doi.org/10.1063/1.3302469

Santiso, E. E., Huang, L., Gubbins, K. E., Kostov, M. K., George, A. M., & Nardelli, M. B. (2009). Ab initio simulations of chemical reactions in nanostructured carbon materials. In V. A. Basiuk & P. Ugliengo (Eds.), Quantum chemical calculations of surfaces and interfaces of materials. Stevenson Ranch, Calif.: American Scientific Publishers,

Kong, B. D., Paul, S., Nardelli, M. B., & Kim, K. W. (2009). First-principles analysis of lattice thermal conductivity in monolayer and bilayer graphene. Physical Review B, 80(3). https://doi.org/10.1103/physrevb.80.033406

Saha, K. K., Lu, W., Bernholc, J., & Meunier, V. (2009). First-principles methodology for quantum transport in multiterminal junctions. The Journal of Chemical Physics, 131(16), 164105. https://doi.org/10.1063/1.3247880

Huang, L., Rocca, D., Baroni, S., Gubbins, K. E., & Nardelli, M. B. (2009). Molecular design of photoactive acenes for organic photovoltaics. JOURNAL OF CHEMICAL PHYSICS, 130(19). https://doi.org/10.1063/1.3133361

Paul, S., Santiso, E. E., & Nardelli, M. B. (2009). Sequestration and selective oxidation of carbon monoxide on graphene edges. JOURNAL OF PHYSICS-CONDENSED MATTER, 21(35). https://doi.org/10.1088/0953-8984/21/35/355008

Pantano, A., & Nardelli, M. B. (2009). Simulation of the Electromechanical Behavior of Multiwall Carbon Nanotubes. ACS NANO, 3(10), 3266–3272. https://doi.org/10.1021/nn900795n

Santiso, E. E., Nardelli, M. B., & Gubbins, K. E. (2008). A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons. JOURNAL OF CHEMICAL PHYSICS, 128(3). https://doi.org/10.1063/1.2819238

Huang, L., Santiso, E. E., Nardelli, M. B., & Gubbins, K. E. (2008). Catalytic role of carbons in methane decomposition for CO- and CO(2)-free hydrogen generation. JOURNAL OF CHEMICAL PHYSICS, 128(21). https://doi.org/10.1063/1.2931456

Kim, G., Wang, S. C., Lu, W. C., Nardelli, M. B., & Bernholc, J. (2008). Effects of end group functionalization and level alignment on electron transport in molecular devices. Journal of Chemical Physics, 128(2).

Yu, L., Ranjan, V., Lu, W., Bernholc, J., & Nardelli, M. B. (2008). Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations. PHYSICAL REVIEW B, 77(24). https://doi.org/10.1103/physrevb.77.245102

Nunez, M., & Nardelli, M. B. (2008). Interface phase and tuning of polarization in metal-ferroelectric junctions: A theoretical study. Applied Physics Letters, 92(25).

Santiso, E. E., Nardelli, M. B., & Gubbins, K. E. (2008). Isomerization kinetics of small hydrocarbons in confinement. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 14(2-3), 181–188. https://doi.org/10.1007/s10450-007-9075-8

Nunez, M., & Nardelli, M. B. (2008). Onset of ferrielectricity and the hidden nature of nanoscale polarization in ferroelectric thin films. Physical Review Letters, 101(10).

Calzolari, A., Ferretti, A., & Nardelli, M. B. (2007). Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices. Nanotechnology, 18(42).

Bernholc, J., Lu, W., Nakhmanson, S. M., Hahn, P. H., Meunier, V., Nardelli, M. B., & Schmidt, W. G. (2007). Atomic scale design of nanostructures. MOLECULAR PHYSICS, Vol. 105, pp. 147–156. https://doi.org/10.1080/00268970701189186

Santiso, E. E., Kostov, M. K., George, A. M., Nardelli, M. B., & Gubbins, K. E. (2007, April 30). Confinement effects on chemical reactions - Toward an integrated rational catalyst design. APPLIED SURFACE SCIENCE, Vol. 253, pp. 5570–5579. https://doi.org/10.1016/j.apsusc.2006.12.121

Stekolnikov, A. A., Seino, K., Bechstedt, F., Wippermann, S., Schmidt, W. G., Calzolari, A., & Nardelli, M. B. (2007). Hexagon versus trimer formation in in nanowires on Si(111): Energetics and quantum conductance. Physical Review Letters, 98(2), 026105.

Ranjan, V., Yu, L., Nardelli, M. B., & Bernholc, J. (2007). Phase Equilibria in High Energy Density PVDF-Based Polymers. Physical Review Letters, 99(4). https://doi.org/10.1103/physrevlett.99.047801

Santiso, E. E., George, A. M., Gubbins, K. E., & Nardelli, M. B. (2006). Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde. JOURNAL OF CHEMICAL PHYSICS, 125(8). https://doi.org/10.1063/1.2220566

Nunez, M., & Nardelli, M. B. (2006, July). Tuning the Schottky barrier height in metal-alkaline earth oxide interfaces. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol. 243, pp. 2081–2084. https://doi.org/10.1002/pssb.200666810

Lee, Y. S., Nardelli, M. B., & Marzari, N. (2005). Band structure and quantum conductance of nanostructures from maximally localized wannier functions: The case of functionalized carbon nanotubes. Physical Review Letters, 95(7).

Zhao, Q., Buongiorno Nardelli, M., Lu, W., & Bernholc, J. (2005). Carbon Nanotube−Metal Cluster Composites:  A New Road to Chemical Sensors? Nano Letters, 5(5), 847–851. https://doi.org/10.1021/nl050167w

Nakhmanson, S. M., Nardelli, M. B., & Bernholc, J. (2005). Collective polarization effects in beta-polyvinylidene fluoride and its copolymers with tri- and tetrafluoroethylene. Physical Review. B, Condensed Matter and Materials Physics, 72(11). https://doi.org/10.1103/physrevb.72.115210

Edmonds, K. W., Boguslawski, P., Wang, K. Y., Campion, R. P., Novikov, S. V., Farley, N. R. S., … Bernholc, J. (2005). Comment on "Mn interstitial diffusion in (Ga,Mn)As'' - Reply. Physical Review Letters, 94(13).

Kostov, M. K., Santiso, E. E., George, A. M., Gubbins, K. E., & Nardelli, M. B. (2005). Dissociation of water on defective carbon substrates. PHYSICAL REVIEW LETTERS, 95(13). https://doi.org/10.1103/physrevlett.95.136105

Calzolari, A., & Buongiorno Nardelli, M. (2005). First principles theory of artificial metal chains on NiAl(110) surface. Physical Review. B, Condensed Matter and Materials Physics, 72(4).

Ferretti, A., Calzolari, A., Di Felice, R., Manghi, F., Caldas, M. J., Nardelli, M. B., & Molinari, E. (2005). First-principles theory of correlated transport through nanojunctions. Physical Review Letters, 94(11).

Calzolari, A., Marzari, N., Souza, I., & Nardelli, M. B. (2004). Ab initio transport properties of nanostructures from maximally localized Wannier functions. Physical Review. B, Condensed Matter and Materials Physics, 69(3).

Nardelli, M. B., Walker, F. J., & McKee, R. A. (2004). Crystalline oxides on semiconductors: a future for the nanotransistor. Physica Status Solidi. B, Basic Solid State Physics, 241(10), 2279–2286.

Calzolari, A., Cavazzoni, C., & Nardelli, M. B. (2004). Electronic and transport properties of artificial gold chains. Physical Review Letters, 93(9), 096404.

Pantano, A., Parks, D. M., Boyce, M. C., & Nardelli, M. B. (2004). Mixed finite element-tight-binding electromechanical analysis of carbon nanotubes. JOURNAL OF APPLIED PHYSICS, 96(11), 6756–6760. https://doi.org/10.1063/1.1809252

Edmonds, K. W., Bogusławski, P., Wang, K. Y., Campion, R. P., Novikov, S. N., Farley, N. R. S., … Bernholc, J. (2004). Mn Interstitial Diffusion in(Ga,Mn)As. Physical Review Letters, 92(3). https://doi.org/10.1103/physrevlett.92.037201

Bernholc, J., Nakhmanson, S. M., Nardelli, M. B., & Meunier, V. (2004). Understanding and enhancing polarization in complex materials. COMPUTING IN SCIENCE & ENGINEERING, 6(6), 12–21. https://doi.org/10.1109/mcse.2004.78

Hernandez, E., Meunier, V., Smith, B. W., Rurali, R., Terrones, H., Nardelli, M. B., … Charlier, J. C. (2003). Fullerene coalescence in nanopeapods: A path to novel tubular carbon. NANO LETTERS, 3(8), 1037–1042. https://doi.org/10.1021/nl034283f

Meunier, V., Nardelli, M. B., Bernholc, J., Zacharia, T., & Charlier, J.-C. (2003). Response to “Comment on ‘Intrinsic electron transport properties of carbon nanotube Y junctions’ ” [Appl. Phys. Lett. 83, 1674 (2003)]. Applied Physics Letters, 83(8), 1676–1677. https://doi.org/10.1063/1.1604949

Nakhmanson, S. M., Calzolari, A., Meunier, V., Bernholc, J., & Nardelli, M. B. (2003). Spontaneous polarization and piezoelectricity in boron nitride nanotubes. PHYSICAL REVIEW B, 67(23). https://doi.org/10.1103/physrevb.67.235406

McKee, R. A., Walker, F. J., Nardelli, M. B., Shelton, W. A., & Stocks, G. M. (2003). The interface phase and the Schottky barrier for a crystalline dielectric on silicon. SCIENCE, 300(5626), 1726–1730. https://doi.org/10.1126/science.1083894

Meunier, V., Roland, C., Bernholc, J., & Nardelli, M. B. (2002). Electronic and field emission properties of boron nitride/carbon nanotube superlattices. APPLIED PHYSICS LETTERS, 81(1), 46–48. https://doi.org/10.1063/1.1491013

Meunier, V., Nardelli, M. B., Bernholc, J., Zacharia, T., & Charlier, J. C. (2002). Intrinsic electron transport properties of carbon nanotube Y-junctions. APPLIED PHYSICS LETTERS, 81(27), 5234–5236. https://doi.org/10.1063/1.1533842

Bernholc, J., Brenner, D., Nardelli, M. B., Meunier, V., & Roland, C. (2002). [Review of Mechanical and electrical properties of nanotubes]. ANNUAL REVIEW OF MATERIALS RESEARCH, 32(2002), 347-+. https://doi.org/10.1146/annurev.matsci.32.112601.134925

Zhao, Q. Z., Nardelli, M. B., & Bernholc, J. (2002). Ultimate strength of carbon nanotubes: A theoretical study. PHYSICAL REVIEW B, 65(14). https://doi.org/10.1103/physrevb.65.144105

Nardelli, M. B., Fattebert, J. L., & Bernholc, J. (2001). O(N) real-space method for ab initio quantum transport calculations: Application to carbon nanotube-metal contacts. PHYSICAL REVIEW B, 64(24). https://doi.org/10.1103/physrevb.64.245423

Meunier, V., Nardelli, M. B., Roland, C., & Bernholc, J. (2001). Structural and electronic properties of carbon nanotube tapers. PHYSICAL REVIEW B, 64(19). https://doi.org/10.1103/physrevb.64.195419

Roland, C., Nardelli, M. B., Wang, J., & Guo, H. (2000). Dynamic conductance of carbon nanotubes. PHYSICAL REVIEW LETTERS, 84(13), 2921–2924. https://doi.org/10.1103/PhysRevLett.84.2921

Bernholc, J., Briggs, E. L., Bungaro, C., Nardelli, M. B., Fattebert, J. L., Rapcewicz, K., … Zhao, Q. (2000). Large-scale applications of real-space multigrid methods to surfaces, nanotubes, and quantum transport. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 217(1), 685–701. https://doi.org/10.1002/(sici)1521-3951(200001)217:1<685::aid-pssb685>3.0.co;2-3

Nardelli, M. B., Fattebert, J. L., Orlikowski, D., Roland, C., Zhao, Q., & Bernholc, J. (2000). Mechanical properties, defects and electronic behavior of carbon nanotubes. CARBON, 38(11-12), 1703–1711. https://doi.org/10.1016/S0008-6223(99)00291-2

Orlikowski, D., Nardelli, M. B., Bernholc, J., & Roland, C. (2000). Theoretical STM signatures and transport properties of native defects in carbon nanotubes. PHYSICAL REVIEW B, 61(20), 14194–14203. https://doi.org/10.1103/physrevb.61.14194

Roland, C., Bernholc, J., Brabec, C., Nardelli, M. B., & Maiti, A. (2000). Theoretical investigations of carbon nanotube growth. MOLECULAR SIMULATION, Vol. 25, pp. 1–12. https://doi.org/10.1080/08927020008044108

Roland, C., Nardelli, M. B., Guo, H., Mehrez, H., Taylor, J., Wang, J., & Wei, Y. (2000). Theoretical investigations of quantum transport through carbon nanotube devices. Surface Review and Letters, 7(5-6), 637–642. https://doi.org/10.1016/S0218-625X(00)00077-4

Paulson, S., Helser, A., Nardelli, M. B., Taylor, R. M., Falvo, M., Superfine, R., & Washburn, S. (2000). Tunable resistance of a carbon nanotube-graphite interface. SCIENCE, 290(5497), 1742–1744. https://doi.org/10.1126/science.290.5497.1742

Orlikowski, D., Nardelli, M. B., Bernholc, J., & Roland, C. (1999). Ad-dimers on strained carbon nanotubes: A new route for quantum dot formation? PHYSICAL REVIEW LETTERS, 83(20), 4132–4135. https://doi.org/10.1103/PhysRevLett.83.4132

Nardelli, M. B. (1999). Electronic transport in extended systems: Application to carbon nanotubes. Physical Review. B, Condensed Matter and Materials Physics, 60(11), 7828–7833.

Nardelli, M. B., & Bernholc, J. (1999). Mechanical deformations and coherent transport in carbon nanotubes. PHYSICAL REVIEW B, 60(24), R16338–R16341. https://doi.org/10.1103/physrevb.60.r16338

Nardelli, M. B., Yakobson, B. I., & Bernholc, J. (1998). Brittle and ductile behavior in carbon nanotubes. PHYSICAL REVIEW LETTERS, 81(21), 4656–4659. https://doi.org/10.1103/PhysRevLett.81.4656

Nardelli, M. B., Brabec, C., Maiti, A., Roland, C., & Bernholc, J. (1998). Lip-lip interactions and the growth of multiwalled carbon nanotubes. Physical Review Letters, 80(2), 313–316. https://doi.org/10.1103/physrevlett.80.313

Nardelli, M. B., Yakobson, B. I., & Bernholc, J. (1998). Mechanism of strain release in carbon nanotubes. PHYSICAL REVIEW B, 57(8), R4277–R4280. https://doi.org/10.1103/physrevb.57.r4277

Nardelli, M. B., Roland, C., & Bernholc, J. (1998). Theoretical bounds for multiwalled carbon nanotube growth. CHEMICAL PHYSICS LETTERS, 296(5-6), 471–476. https://doi.org/10.1016/S0009-2614(98)01068-9

Bernholc, J., Brabec, C., Nardelli, M. B., Maiti, A., Roland, C., & Yakobson, B. I. (1998). Theory of growth and mechanical properties of nanotubes. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 67(1), 39–46. https://doi.org/10.1007/s003390050735

Nardelli, M. B., Rapcewicz, K., & Bernholc, J. (1997). Polarization field effects on the electron-hole recombination dynamics in In0.2Ga0.8N/In1-xGaxN multiple quantum wells. Applied Physics Letters, 71(21), 3135–3137. https://doi.org/10.1063/1.120269

Bernholc, J., Briggs, E. L., Sullivan, D. J., Brabec, C. J., Nardelli, M. B., Rapcewicz, K., … Wensell, M. (1997). Real space multigrid methods for large scale electronic structure problems. International Journal of Quantum Chemistry, 65(5), 531–543. https://doi.org/10.1002/(SICI)1097-461X(1997)65:5<531::AID-QUA18>3.0.CO;2-5

Nardelli, M. B., Rapcewicz, K., & Bernholc, J. (1997). Strain effects on the interface properties of nitride semiconductors. PHYSICAL REVIEW B, 55(12), R7323–R7326. https://doi.org/10.1103/physrevb.55.r7323

Nardelli, M. B., Rapcewicz, K., & Bernholc, J. (1997). Theory of interfaces and surfaces in wide-gap nitrides. JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, Vol. 15, pp. 1144–1147. https://doi.org/10.1116/1.589429