Works (79)

2016 journal article

First-principles simulations of PVDF copolymers with high dielectric energy density: PVDF-HFP and PVDF-BTFE

Physical Review B, 94(1).

By: R. Dong, V. Ranjan, M. Nardelli & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

2015 journal article

Atomistic simulations of aromatic polyurea and polyamide for capacitive energy storage

Physical Review. B, Condensed Matter and Materials Physics, 92(2).

By: R. Dong, V. Ranjan, M. Nardelli & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

2012 journal article

Activation of water on the TiO2 (110) surface: The case of Ti adatoms

Journal of Chemical Physics, 136(6).

By: M. Miao, Y. Liu, Q. Wang, T. Wu, L. Huang, K. Gubbins, M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2012 journal article

Electric field induced phase transitions in polymers: A novel mechanism for high speed energy storage

Physical Review Letters, 108(8).

By: V. Ranjan, M. Nardelli & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

2012 journal article

Multiple coexisting intercalation structures of sodium in epitaxial graphene-SiC interfaces

Physical Review. B, Condensed Matter and Materials Physics, 85(12).

Source: NC State University Libraries
Added: August 6, 2018

2011 journal article

Electron-phonon interactions in bilayer graphene

Physical Review. B, Condensed Matter and Materials Physics, 83(16).

By: K. Borysenko, J. Mullen, X. Li, Y. Semenov, J. Zavada, M. Nardelli, K. Kim

Source: NC State University Libraries
Added: August 6, 2018

2011 journal article

Electronic properties of the graphene/6H-SiC(000(1)over-bar) interface: A first-principles study

Physical Review. B, Condensed Matter and Materials Physics, 84(3).

By: T. Jayasekera, S. Xu, K. Kim & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2010 journal article

Band engineering and magnetic doping of epitaxial graphene on SiC (0001)

Physical Review Letters, 104(14).

By: T. Jayasekera, B. Kong, K. Kim & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2010 journal article

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.

Source: NC State University Libraries
Added: August 6, 2018

2010 journal article

First-principles analysis of electron-phonon interactions in graphene

Physical Review. B, Condensed Matter and Materials Physics, 81(12).

Source: NC State University Libraries
Added: August 6, 2018

2010 journal article

Influence of electron-electron scattering on transport characteristics in monolayer graphene

Applied Physics Letters, 97(8).

By: X. Li, E. Barry, J. Zavada, M. Nardelli & K. Kim

Source: NC State University Libraries
Added: August 6, 2018

2010 journal article

Polarization effects and phase equilibria in high-energy-density polyvinylidene-fluoride-based polymers

Acta Crystallographica. Section A, Foundations of Crystallography, 66, 553–557.

By: V. Ranjan, L. Yu, S. Nakhmanson, J. Bernholc & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2010 journal article

Rational computational design of optimal catalytic surfaces

Applied Physics Letters, 97(23).

By: S. Paul & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2010 journal article

Substrate-mediated intermolecular hybridization in binary phthalocyanine superstructures

Journal of Physical Chemistry. C, 114(2), 1041–1045.

By: A. Calzolari, W. Jin, J. Reutt-Robey & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2010 journal article

Surface polar phonon dominated electron transport in graphene

Applied Physics Letters, 97(23).

By: X. Li, E. Barry, J. Zavada, M. Nardelli & K. Kim

Source: NC State University Libraries
Added: August 6, 2018

2010 journal article

Thermoelectric properties of graphene nanoribbons, junctions and superlattices

Journal of Physics. Condensed Matter, 22(37).

By: Y. Chen, T. Jayasekera, A. Calzolari, K. Kim & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2010 journal article

Ti-decorated C-60 as catalyst for hydrogen generation and storage

Applied Physics Letters, 96(6).

By: L. Huang, Y. Liu, K. Gubbins & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2009 chapter

Ab initio simulations of chemical reactions in nanostructured carbon materials

In Quantum chemical calculations of surfaces and interfaces of materials. Stevenson Ranch, Calif.: American Scientific Publishers,

By: E. Santiso, L. Huang, K. Gubbins, M. Kostov, A. George & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2009 journal article

First-principles analysis of lattice thermal conductivity in monolayer and bilayer graphene

Physical Review. B, Condensed Matter and Materials Physics, 80(3).

By: B. Kong, S. Paul, M. Nardelli & K. Kim

Source: NC State University Libraries
Added: August 6, 2018

2009 journal article

First-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces

Physical Review. B, Condensed Matter and Materials Physics, 80(16).

By: L. Yu, V. Ranjan, M. Nardelli & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

2009 journal article

Molecular design of photoactive acenes for organic photovoltaics

Journal of Chemical Physics, 130(19).

By: L. Huang, D. Rocca, S. Baroni, K. Gubbins & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2009 journal article

Sequestration and selective oxidation of carbon monoxide on graphene edges

Journal of Physics. Condensed Matter, 21(35).

By: S. Paul, E. Santiso & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2009 journal article

Simulation of the electromechanical behavior of multiwall carbon nanotubes

ACS Nano, 3(10), 3266–3272.

By: A. Pantano & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2008 journal article

A Remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons

Journal of Chemical Physics, 128(3).

By: E. Santiso, M. Nardelli & K. Gubbins

Source: NC State University Libraries
Added: August 6, 2018

2008 journal article

Catalytic role of carbons in methane decomposition for CO- and CO2-free hydrogen generation

Journal of Chemical Physics, 128(21).

By: L. Huang, E. Santiso, M. Nardelli & K. Gubbins

Source: NC State University Libraries
Added: August 6, 2018

2008 journal article

Effects of end group functionalization and level alignment on electron transport in molecular devices

Journal of Chemical Physics, 128(2).

By: G. Kim, S. Wang, W. Lu, M. Nardelli & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

2008 journal article

Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations

Physical Review. B, Condensed Matter and Materials Physics, 77(24).

By: L. Yu, V. Ranjan, W. Lu, J. Bernholc & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2008 journal article

Interface phase and tuning of polarization in metal-ferroelectric junctions: A theoretical study

Applied Physics Letters, 92(25).

By: M. Nunez & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2008 journal article

Isomerization kinetics of small hydrocarbons in confinement

Adsorption, 14(2-3), 181–188.

By: E. Santiso, M. Nardelli & K. Gubbins

Source: NC State University Libraries
Added: August 6, 2018

2008 journal article

Onset of ferrielectricity and the hidden nature of nanoscale polarization in ferroelectric thin films

Physical Review Letters, 101(10).

By: M. Nunez & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2007 journal article

Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices

Nanotechnology, 18(42).

By: A. Calzolari, A. Ferretti & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2007 journal article

Atomic scale design of nanostructures

Molecular Physics, 105(2-3), 147–156.

By: J. Bernholc, W. Lu, S. Nakhmanson, P. Hahn, V. Meunier, M. Nardelli, W. Schmidt

Source: NC State University Libraries
Added: August 6, 2018

2007 journal article

Confinement effects on chemical reactions - Toward an integrated rational catalyst design

Applied Surface Science, 253(13), 5570–5579.

By: E. Santiso, M. Kostov, A. George, M. Nardelli & K. Gubbins

Source: NC State University Libraries
Added: August 6, 2018

2007 journal article

Hexagon versus trimer formation in in nanowires on Si(111): Energetics and quantum conductance

Physical Review Letters, 98(2), 026105.

By: A. Stekolnikov, K. Seino, F. Bechstedt, S. Wippermann, W. Schmidt, A. Calzolari, M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2007 journal article

Phase equilibria in high energy density PVDF-Based polymers

Physical Review Letters, 99(4).

By: V. Ranjan, L. Yu, M. Nardelli & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

2006 journal article

Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde

Journal of Chemical Physics, 125(8).

By: E. Santiso, A. George, K. Gubbins & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2006 journal article

Tuning the Schottky barrier height in metal-alkaline earth oxide interfaces

Physica Status Solidi. B, Basic Solid State Physics, 243(9), 2081–2084.

By: M. Nunez & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2005 journal article

Band structure and quantum conductance of nanostructures from maximally localized wannier functions: The case of functionalized carbon nanotubes

Physical Review Letters, 95(7).

By: Y. Lee, M. Nardelli & N. Marzari

Source: NC State University Libraries
Added: August 6, 2018

2005 journal article

Carbon nanotube-metal cluster composites: A new road to chemical sensors?

Nano Letters, 5(5), 847–851.

By: Q. Zhao, M. Nardelli, W. Lu & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

2005 journal article

Collective polarization effects in beta-polyvinylidene fluoride and its copolymers with tri- and tetrafluoroethylene

Physical Review. B, Condensed Matter and Materials Physics, 72(11).

By: S. Nakhmanson, M. Nardelli & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

2005 journal article

Comment on "Mn interstitial diffusion in (Ga,Mn)As'' - Reply

Physical Review Letters, 94(13).

By: K. Edmonds, P. Boguslawski, K. Wang, R. Campion, S. Novikov, N. Farley, B. Gallagher, C. Foxon ...

Source: NC State University Libraries
Added: August 6, 2018

2005 journal article

Dissociation of water on defective carbon substrates

Physical Review Letters, 95(13).

By: M. Kostov, E. Santiso, A. George, K. Gubbins & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2005 journal article

First principles theory of artificial metal chains on NiAl(110) surface

Physical Review. B, Condensed Matter and Materials Physics, 72(4).

By: A. Calzolari & M. Buongiorno Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2005 journal article

First-principles theory of correlated transport through nanojunctions

Physical Review Letters, 94(11).

By: A. Ferretti, A. Calzolari, R. Di Felice, F. Manghi, M. Caldas, M. Nardelli, E. Molinari

Source: NC State University Libraries
Added: August 6, 2018

2004 journal article

Ab initio transport properties of nanostructures from maximally localized Wannier functions

Physical Review. B, Condensed Matter and Materials Physics, 69(3).

By: A. Calzolari, N. Marzari, I. Souza & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2004 journal article

Crystalline oxides on semiconductors: a future for the nanotransistor

Physica Status Solidi. B, Basic Solid State Physics, 241(10), 2279–2286.

By: M. Nardelli, F. Walker & R. McKee

Source: NC State University Libraries
Added: August 6, 2018

2004 journal article

Electronic and transport properties of artificial gold chains

Physical Review Letters, 93(9), 096404.

By: A. Calzolari, C. Cavazzoni & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2004 journal article

Mixed finite element-tight-binding electromechanical analysis of carbon nanotubes

Journal of Applied Physics, 96(11), 6756–6760.

By: A. Pantano, D. Parks, M. Boyce & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2004 journal article

Mn interstitial diffusion in (Ga,Mn)As

Physical Review Letters, 92(3).

By: K. Edmonds, P. Boguslawski, K. Wang, R. Campion, S. Novikov, N. Farley, B. Gallagher, C. Foxon ...

Source: NC State University Libraries
Added: August 6, 2018

2004 journal article

Understanding and enhancing polarization in complex materials

Computing in Science & Engineering, 6(6), 21-.

By: J. Bernholc, S. Nakhmanson, M. Nardelli & V. Meunier

Source: NC State University Libraries
Added: August 6, 2018

2003 journal article

Fullerene coalescence in nanopeapods: A path to novel tubular carbon

Nano Letters, 3(8), 1037–1042.

By: E. Hernandez, V. Meunier, B. Smith, R. Rurali, H. Terrones, M. Nardelli, M. Terrones, D. Luzzi, J. Charlier

Source: NC State University Libraries
Added: August 6, 2018

2003 journal article

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.

By: V. Meunier, M. Nardelli, J. Bernholc, T. Zacharia & J. Charlier

Source: NC State University Libraries
Added: August 6, 2018

2003 journal article

Spontaneous polarization and piezoelectricity in boron nitride nanotubes

Physical Review. B, Condensed Matter and Materials Physics, 67(23), 235406–235401.

By: S. Nakhmanson, A. Calzolari, V. Meunier, J. Bernholc & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2003 journal article

The interface phase and the Schottky barrier for a crystalline dielectric on silicon

Science, 300(5626), 1726–1730.

By: R. McKee, F. Walker, M. Nardelli, W. Shelton & G. Stocks

Source: NC State University Libraries
Added: August 6, 2018

2002 journal article

Electronic and field emission properties of boron nitride/carbon nanotube superlattices

Applied Physics Letters, 81(1), 46–48.

By: V. Meunier, C. Roland, J. Bernholc & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2002 journal article

Intrinsic electron transport properties of carbon nanotube Y- junctions

Applied Physics Letters, 81(27), 5234–5236.

By: V. Meunier, M. Nardelli, J. Bernholc, T. Zacharia & J. Charlier

Source: NC State University Libraries
Added: August 6, 2018

2002 journal article

Mechanical and electrical properties of nanotubes

Annual Review of Materials Research, 32(2002), 347–375.

Source: NC State University Libraries
Added: August 6, 2018

2002 journal article

Ultimate strength of carbon nanotubes: A theoretical study

Physical Review. B, Condensed Matter and Materials Physics, 65(14), 144105–144101.

By: Q. Zhao, M. Nardelli & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

2001 journal article

O(N) real-space method for ab initio quantum transport calculations: Application to carbon nanotube-metal contacts - art. no. 245423

Physical Review. B, Condensed Matter and Materials Physics, 6424(24), 5423-.

By: M. Nardelli, J. Fattebert & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

2001 journal article

Structural and electronic properties of carbon nanotube tapers- art. no. 195419

Physical Review. B, Condensed Matter and Materials Physics, 6419(19), 5419-.

By: V. Meunier, M. Nardelli, C. Roland & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

2000 journal article

Dynamic conductance of carbon nanotubes

Physical Review Letters, 84(13), 2921–2924.

By: C. Roland, M. Nardelli, J. Wang & H. Guo

Source: NC State University Libraries
Added: August 6, 2018

2000 journal article

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.

Source: NC State University Libraries
Added: August 6, 2018

2000 journal article

Mechanical properties, defects and electronic behavior of carbon nanotubes

Carbon, 38(11-12), 1703–1711.

Source: NC State University Libraries
Added: August 6, 2018

2000 journal article

Theoretical STM signatures and transport properties of native defects in carbon nanotubes

Physical Review. B, Condensed Matter and Materials Physics, 61(20), 14194–14203.

By: D. Orlikowski, M. Nardelli, J. Bernholc & C. Roland

Source: NC State University Libraries
Added: August 6, 2018

2000 journal article

Theoretical investigations of carbon nanotube growth

Molecular Simulation, 25(1-2), 1–12.

By: C. Roland, J. Bernholc, C. Brabec, M. Nardelli & A. Maiti

Source: NC State University Libraries
Added: August 6, 2018

2000 journal article

Theoretical investigations of quantum transport through carbon nanotube devices

Surface Review and Letters, 7(5-6), 637–642.

By: C. Roland, M. Nardelli, H. Guo, H. Mehrez, J. Taylor, J. Wang, Y. Wei

Source: NC State University Libraries
Added: August 6, 2018

2000 journal article

Tunable resistance of a carbon nanotube-graphite interface

Science, 290(5497), 1742–1744.

By: S. Paulson, A. Helser, M. Nardelli, R. Taylor, M. Falvo, R. Superfine, S. Washburn

Source: NC State University Libraries
Added: August 6, 2018

1999 journal article

Ad-dimers on strained carbon nanotubes: a new route for quantum dot formation?

Physical Review Letters, 83(20), 4132–4135.

By: D. Orlikowski, M. Nardelli, J. Bernholc & C. Roland

Source: NC State University Libraries
Added: August 6, 2018

1999 journal article

Electronic transport in extended systems: Application to carbon nanotubes

Physical Review. B, Condensed Matter and Materials Physics, 60(11), 7828–7833.

By: M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

1999 journal article

Mechanical deformations and coherent transport in carbon nanotubes

Physical Review. B, Condensed Matter and Materials Physics, 60(24), R16338–16341.

By: M. Nardelli & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

1998 journal article

Brittle and ductile behavior in carbon nanotubes

Physical Review Letters, 81(21), 4656–4659.

By: M. Nardelli, B. Yakobson & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

1998 journal article

Lip-lip interactions and the growth of multiwalled carbon nanotubes

Physical Review Letters, 80(2), 313–316.

By: M. Nardelli, C. Brabec, A. Maiti, C. Roland & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

1998 journal article

Mechanism of strain release in carbon nanotubes

Physical Review. B, Condensed Matter and Materials Physics, 57(8), R4277–4280.

By: M. Nardelli, B. Yakobson & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

1998 journal article

Theoretical bounds for multiwalled carbon nanotube growth

Chemical Physics Letters, 296(5-6), 471–476.

By: M. Nardelli, C. Roland & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

1998 journal article

Theory of growth and mechanical properties of nanotubes

Applied Physics. A, Materials Science & Processing (Online), 67(1), 39–46.

By: J. Bernholc, C. Brabec, M. Nardelli, A. Maiti, C. Roland & B. Yakobson

Source: NC State University Libraries
Added: August 6, 2018

1997 journal article

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.

By: M. Nardelli, K. Rapcewicz & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

1997 journal article

Real space multigrid methods for large scale electronic structure problems

International Journal of Quantum Chemistry, 65(5), 531–543.

Source: NC State University Libraries
Added: August 6, 2018

1997 journal article

Strain effects on the interface properties of nitride semiconductors

Physical Review. B, Condensed Matter and Materials Physics, 55(12), R7323–7326.

By: M. Nardelli, K. Rapcewicz & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

1997 journal article

Theory of interfaces and surfaces in wide-gap nitrides

Journal of Vacuum Science & Technology. B, Microelectronics and Nanometer Structures, 15(4), 1144–1147.

By: M. Nardelli, K. Rapcewicz & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018