Marco Buongiorno Nardelli

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

Physical Review B, 94(1).

Atomistic simulations of aromatic polyurea and polyamide for capacitive energy storage

Physical Review B, 92(2).

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

JOURNAL OF CHEMICAL PHYSICS, 136(6).

Electric Field Induced Phase Transitions in Polymers: A Novel Mechanism for High Speed Energy Storage

Physical Review Letters, 108(8).

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

Physical Review B, 85(12).

Electron-phonon interactions in bilayer graphene

Physical Review B, 83(16).

Electronic properties of the graphene/6H-SiC(0001¯) interface: A first-principles study

Physical Review B, 84(3).

Band Engineering and Magnetic Doping of Epitaxial Graphene on SiC (0001)

Physical Review Letters, 104(14).

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.

First-principles analysis of electron-phonon interactions in graphene

Physical Review B, 81(12).

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

Applied Physics Letters, 97(8).

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

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 66, 553–557.

Rational computational design of optimal catalytic surfaces

APPLIED PHYSICS LETTERS, 97(23).

Surface polar phonon dominated electron transport in graphene

Applied Physics Letters, 97(23), 232105.

Thermoelectric properties of graphene nanoribbons, junctions and superlattices

Journal of Physics: Condensed Matter, 22(37), 372202.

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

APPLIED PHYSICS LETTERS, 96(6).

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,

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

Physical Review B, 80(3).

First-principles methodology for quantum transport in multiterminal junctions

The Journal of Chemical Physics, 131(16), 164105.

Molecular design of photoactive acenes for organic photovoltaics

JOURNAL OF CHEMICAL PHYSICS, 130(19).

Sequestration and selective oxidation of carbon monoxide on graphene edges

JOURNAL OF PHYSICS-CONDENSED MATTER, 21(35).

Simulation of the Electromechanical Behavior of Multiwall Carbon Nanotubes

ACS NANO, 3(10), 3266–3272.

Substrate-Mediated Intermolecular Hybridization in Binary Phthalocyanine Superstructures

JOURNAL OF PHYSICAL CHEMISTRY C, 114(2), 1041–1045.

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

JOURNAL OF CHEMICAL PHYSICS, 128(3).

Catalytic role of carbons in methane decomposition for CO- and CO(2)-free hydrogen generation

JOURNAL OF CHEMICAL PHYSICS, 128(21).

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

Journal of Chemical Physics, 128(2).

Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations

PHYSICAL REVIEW B, 77(24).

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

Applied Physics Letters, 92(25).

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

Physical Review Letters, 101(10).

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

Nanotechnology, 18(42).

Atomic scale design of nanostructures

MOLECULAR PHYSICS, Vol. 105, pp. 147–156.

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

Santiso, E. E., Kostov, M. K., George, A. M., Nardelli, M. B., & Gubbins, K. E. (2007, April 30). APPLIED SURFACE SCIENCE, Vol. 253, pp. 5570–5579.

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

Physical Review Letters, 98(2), 026105.

Isomerization kinetics of small hydrocarbons in confinement

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 14(2-3), 181–188.

Phase Equilibria in High Energy Density PVDF-Based Polymers

Physical Review Letters, 99(4).

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

JOURNAL OF CHEMICAL PHYSICS, 125(8).

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

Nunez, M., & Nardelli, M. B. (2006, July). PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol. 243, pp. 2081–2084.

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

Physical Review Letters, 95(7).

Carbon Nanotube−Metal Cluster Composites:  A New Road to Chemical Sensors?

Nano Letters, 5(5), 847–851.

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

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

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

Physical Review Letters, 94(13).

Dissociation of water on defective carbon substrates

PHYSICAL REVIEW LETTERS, 95(13).

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

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

First-principles theory of correlated transport through nanojunctions

Physical Review Letters, 94(11).

Ab initio transport properties of nanostructures from maximally localized Wannier functions

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

Crystalline oxides on semiconductors: a future for the nanotransistor

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

Electronic and transport properties of artificial gold chains

Physical Review Letters, 93(9), 096404.

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

JOURNAL OF APPLIED PHYSICS, 96(11), 6756–6760.

Mn Interstitial Diffusion in(Ga,Mn)As

Physical Review Letters, 92(3).

Understanding and enhancing polarization in complex materials

COMPUTING IN SCIENCE & ENGINEERING, 6(6), 12–21.

Fullerene coalescence in nanopeapods: A path to novel tubular carbon

NANO LETTERS, 3(8), 1037–1042.

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.

Spontaneous polarization and piezoelectricity in boron nitride nanotubes

PHYSICAL REVIEW B, 67(23).

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

SCIENCE, 300(5626), 1726–1730.

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

APPLIED PHYSICS LETTERS, 81(1), 46–48.

Intrinsic electron transport properties of carbon nanotube Y-junctions

APPLIED PHYSICS LETTERS, 81(27), 5234–5236.

Mechanical and electrical properties of nanotubes

[Review of ]. ANNUAL REVIEW OF MATERIALS RESEARCH, 32(2002), 347-+.

Ultimate strength of carbon nanotubes: A theoretical study

PHYSICAL REVIEW B, 65(14).

O(N) real-space method for ab initio quantum transport calculations: Application to carbon nanotube-metal contacts

PHYSICAL REVIEW B, 64(24).

Structural and electronic properties of carbon nanotube tapers

PHYSICAL REVIEW B, 64(19).

Dynamic conductance of carbon nanotubes

PHYSICAL REVIEW LETTERS, 84(13), 2921–2924.

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.

Mechanical properties, defects and electronic behavior of carbon nanotubes

CARBON, 38(11-12), 1703–1711.

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

PHYSICAL REVIEW B, 61(20), 14194–14203.

Theoretical investigations of carbon nanotube growth

MOLECULAR SIMULATION, Vol. 25, pp. 1–12.

Theoretical investigations of quantum transport through carbon nanotube devices

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

Tunable resistance of a carbon nanotube-graphite interface

SCIENCE, 290(5497), 1742–1744.

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

PHYSICAL REVIEW LETTERS, 83(20), 4132–4135.

Electronic transport in extended systems: Application to carbon nanotubes

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

Mechanical deformations and coherent transport in carbon nanotubes

PHYSICAL REVIEW B, 60(24), R16338–R16341.

Brittle and ductile behavior in carbon nanotubes

PHYSICAL REVIEW LETTERS, 81(21), 4656–4659.

Lip-lip interactions and the growth of multiwalled carbon nanotubes

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

Mechanism of strain release in carbon nanotubes

PHYSICAL REVIEW B, 57(8), R4277–R4280.

Theoretical bounds for multiwalled carbon nanotube growth

CHEMICAL PHYSICS LETTERS, 296(5-6), 471–476.

Theory of growth and mechanical properties of nanotubes

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 67(1), 39–46.

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.

Real space multigrid methods for large scale electronic structure problems

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

Strain effects on the interface properties of nitride semiconductors

PHYSICAL REVIEW B, 55(12), R7323–R7326.

Theory of interfaces and surfaces in wide-gap nitrides

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, Vol. 15, pp. 1144–1147.