Works (292)

Updated: April 4th, 2024 13:30

2024 journal article

Adaptive finite differencing in high accuracy electronic structure calculations

NPJ COMPUTATIONAL MATERIALS, 10(1).

By: E. Briggs n, W. Lu n & J. Bernholc n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: February 2, 2024

2024 article

Dilute Nanocomposites: Tuning Polymer Chain Local Nanostructures to Enhance Dielectric Responses

Rui, G., Bernholc, J., Zhang, S., & Zhang, Q. (2024, February 22). ADVANCED MATERIALS, Vol. 2.

By: G. Rui*, J. Bernholc n, S. Zhang* & Q. Zhang*

author keywords: energy storage; nanocomposites; polymer dielectric
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: February 12, 2024

2023 article

Electro-thermal actuation in percolative ferroelectric polymer nanocomposites

Liu, Y., Zhou, Y., Qin, H., Yang, T., Chen, X., Li, L., … Wang, Q. (2023, May 25). NATURE MATERIALS, Vol. 5.

By: Y. Liu*, Y. Zhou*, H. Qin n, T. Yang*, X. Chen*, L. Li*, Z. Han*, K. Wang* ...

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: June 12, 2023

2023 journal article

Giant Electrostriction Enabled by Defect-Induced Critical Phenomena in Relaxor Ferroelectric Polymers

Macromolecules.

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Source: ORCID
Added: January 5, 2023

2023 journal article

Interfacial origin of dielectric constant enhancement in high-temperature polymer dilute nanocomposites

APPLIED PHYSICS LETTERS, 122(21).

By: X. Chen*, H. Qin n, Y. Liu*, Y. Lin*, B. Zhang n, W. Lu n, S. Kim*, J. Bernholc n, Q. Wang*, Q. Zhang*

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: June 26, 2023

2023 article

Microstructures and Ferroelectric Properties of Poly(vinylidene fluoride-ter-trifluoroethylene-ter-vinyl fluoride) Terpolymers

Han, Z., Qin, H., Chen, X., Xu, W., Liu, Y., Bernholc, J., & Wang, Q. (2023, June 1). MACROMOLECULES, Vol. 6.

UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries, ORCID
Added: July 3, 2023

2022 journal article

Ab initio simulations of metal contacts for graphene-based devices

JOURNAL OF APPLIED PHYSICS, 131(21).

By: H. Qin n, W. Lu n & J. Bernholc n

Sources: ORCID, Web Of Science, NC State University Libraries
Added: June 3, 2022

2022 journal article

Curly-Packed Structure Polymers for High-Temperature Capacitive Energy Storage

CHEMISTRY OF MATERIALS, 34(5), 2333–2341.

By: C. Zhou*, W. Xu*, B. Zhang n, Y. Zhang*, C. Shen*, Q. Xu*, X. Liu*, F. Bertram* ...

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: February 22, 2022

2022 journal article

Local manifestations of thickness-dependent topology and edge states in the topological magnet MnBi2Te4

PHYSICAL REVIEW B, 105(3).

Sources: ORCID, Web Of Science, NC State University Libraries
Added: January 21, 2022

2022 journal article

Relaxor ferroelectric polymer exhibits ultrahigh electromechanical coupling at low electric field

SCIENCE, 375(6587), 1418-+.

By: X. Chen*, H. Qin n, X. Qian*, W. Zhu*, B. Li*, B. Zhang n, W. Lu n, R. Li* ...

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: April 25, 2022

2021 journal article

High-entropy polymer produces a giant electrocaloric effect at low fields

NATURE, 600(7890), 664-+.

By: X. Qian*, D. Han*, L. Zheng*, J. Chen*, M. Tyagi*, Q. Li*, F. Du*, S. Zheng* ...

TL;DR: This work reports a class of EC polymer that exhibits an EC entropy change of 37.5 J kg-1 K-1 and a temperature change of 7.5″K under 50 MV m-1, a 275% enhancement over the state-of-the-art EC polymers under the same field strength. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: January 10, 2022

2021 journal article

High-temperature polymers with record-high breakdown strength enabled by rationally designed chain-packing behavior in blends

MATTER, 4(7), 2448–2459.

By: Q. Zhang*, X. Chen*, B. Zhang n, T. Zhang*, W. Lu n, Z. Chen*, Z. Liu*, S. Kim* ...

UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: July 26, 2021

2021 article

Morphology-induced dielectric enhancement in polymer nanocomposites

Zhang, B., Chen, X., Lu, W., Zhang, Q. M., & Bernholc, J. (2021, June 10). NANOSCALE, Vol. 13.

By: B. Zhang n, X. Chen*, W. Lu n, Q. Zhang* & J. Bernholc n

TL;DR: It is shown that the weakening of the hydrogen bonds between the nanoparticles and the polymer chains reduces the polymer-nanoparticle composite's dielectric enhancement, which leads to deposition of nanoparticle-polymer blobs during solution casting and a reduced density compared to a neat polymer film. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: ORCID, Web Of Science, NC State University Libraries
Added: June 17, 2021

2021 article

On-surface cyclodehydrogenation reaction pathway determined by selective molecular deuterations

Ma, C., Xiao, Z., Bonnesen, P. V., Liang, L., Puretzky, A. A., Huang, J., … Li, A.-P. (2021, November 16). CHEMICAL SCIENCE, Vol. 11.

By: C. Ma*, Z. Xiao n, P. Bonnesen*, L. Liang*, A. Puretzky*, J. Huang*, M. Kolmer*, B. Sumpter* ...

UN Sustainable Development Goal Categories
14. Life Below Water (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: November 29, 2021

2021 journal article

Study of Anharmonicity in Zirconium Hydrides Using Inelastic Neutron Scattering and Ab-Initio Computer Modeling

INORGANICS, 9(5).

author keywords: zirconium hydrides; anharmonicity; density functional theory; inelastic neutron scattering
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: April 22, 2021

2020 journal article

Chirality-induced relaxor properties in ferroelectric polymers

Nature Materials, 19(11), 1169–1174.

By: Y. Liu*, B. Zhang n, W. Xu*, A. Haibibu*, Z. Han*, W. Lu n, J. Bernholc n, Q. Wang*

TL;DR: It is shown that chain chirality is essential to the formation of the disordered helix conformation arising from local distortions of gauche torsional angles, which consequently give rise to relaxor properties in polymers. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: ORCID
Added: June 30, 2020

2020 journal article

Engineering Edge States of Graphene Nanoribbons for Narrow-Band Photoluminescence

ACS NANO, 14(4), 5090–5098.

By: C. Ma*, Z. Xiao n, A. Puretzky*, H. Wang*, A. Mohsin*, J. Huang*, L. Liang*, Y. Luo* ...

author keywords: graphene nanoribbons; graphene nanodots; mixed-dimensional heterojunctions; quantum-well-like states; scanning tunneling microscopy; first-principles calculations; narrow-band photoluminescence
TL;DR: N narrow-band light emission from covalent heterostructures fused to the edges of graphene nanoribbons (GNRs) is reported by controllable on-surface reactions from molecular precursors by highlighting a route to programmable and deterministic creation of quantum light emitters. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: May 18, 2020

2019 journal article

Ab initio investigation of the cyclodehydrogenation process for polyanthrylene transformation to graphene nanoribbons

Npj Computational Materials.

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: ORCID
Added: September 7, 2019

2019 journal article

Direct writing of heterostructures in single atomically precise graphene nanoribbons

Physical Review Materials, 3(1).

Sources: Web Of Science, NC State University Libraries, Crossref
Added: January 21, 2019

2019 journal article

Insights into the Morphotropic Phase Boundary in Ferroelectric Polymers from the Molecular Perspective

The Journal of Physical Chemistry C, 123(14), 8727–8730.

By: Y. Liu*, B. Zhang n, A. Haibibu*, W. Xu*, Z. Han*, W. Lu n, J. Bernholc n, Q. Wang*

UN Sustainable Development Goal Categories
Sources: Web Of Science, ORCID, NC State University Libraries, Crossref
Added: May 6, 2019

2019 journal article

Large-Scale Phonon Calculations Using the Real-Space Multigrid Method

Journal of Chemical Theory and Computation, 15(12), 6859–6864.

TL;DR: The calculated phonon band structures and vibrational spectra for a variety of different systems are in very good agreement with plane-wave-based density functional theory codes, Quantum ESPRESSO, CASTEP and VASP, and these results have been validated comparing with inelastic neutron scattering experimental data measured at the VISION spectrometer at the Spallation Neutron Source. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: ORCID
Added: November 8, 2019

2019 journal article

Step edge-mediated assembly of periodic arrays of long graphene nanoribbons on Au(111)

Chemical Communications, 55(79), 11848–11851.

By: C. Ma*, Z. Xiao n, W. Lu n, J. Huang*, K. Hong*, J. Bernholc n, A. Li*

TL;DR: The modified two-stage growth process results in periodic arrays of GNRs with doubled average length near step edges, which create a steric hindrance effect on cyclodehydrogenation to suppress the H passivation of polymer ends. (via Semantic Scholar)
Source: ORCID
Added: September 18, 2019

2018 journal article

Design of Atomically Precise Nanoscale Negative Differential Resistance Devices

Advanced Theory and Simulations, 2(2), 1800172.

author keywords: atomically precise devices; band alignment engineering; graphene nanoribbons; negative differential resistance
Sources: Web Of Science, ORCID, NC State University Libraries, Crossref
Added: February 18, 2019

2018 journal article

Ferroelectric polymers exhibiting behaviour reminiscent of a morphotropic phase boundary

Nature, 562(7725), 96–100.

By: Y. Liu*, H. Aziguli*, B. Zhang n, W. Xu*, W. Lu n, J. Bernholc n, Q. Wang*

TL;DR: St stereochemically induced behaviour in ferroelectric poly(vinylidene fluoride-co-trifluoroethylene) (P(VDF-TrFE) copolymers is reported, which is similar to that observed at morphotropic phase boundaries in perovskites, and opens up the way for the development of scalable, high-performance piezoelectric polymers. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries, Crossref
Added: October 16, 2018

2018 journal article

Oxidization stability of atomically precise graphene nanoribbons

Physical Review Materials, 2(1).

Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018

2018 report

Theoretical Investigations of Nano and Bio Structures

By: J. Bernholc n

Source: ORCID
Added: August 12, 2019

2017 journal article

Binding of Copper and Cisplatin to Atox1 Is Mediated by Glutathione through the Formation of Metal–Sulfur Clusters

Biochemistry, 56(24), 3129–3141.

By: N. Dolgova*, C. Yu*, J. Cvitkovic*, M. Hodak n, K. Nienaber*, K. Summers*, J. Cotelesage*, J. Bernholc n ...

MeSH headings : Binding Sites; Cisplatin / chemistry; Cisplatin / metabolism; Copper / chemistry; Copper / metabolism; Copper Transport Proteins; Glutathione / chemistry; Glutathione / metabolism; Metallochaperones / chemistry; Metallochaperones / isolation & purification; Metallochaperones / metabolism; Molecular Chaperones; Molecular Conformation; Molecular Dynamics Simulation; Monte Carlo Method; Oxidation-Reduction; Platinum / chemistry; Platinum / metabolism; Sulfur / chemistry; Sulfur / metabolism
TL;DR: Analysis of simultaneous binding of copper and cisplatin to Atox1 under physiological conditions shows that both metals are bound to the protein through copper-sulfur-platinum bridges. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018

2017 journal article

Controllable conversion of quasi-freestanding polymer chains to graphene nanoribbons

Nature Communications, 8(1).

By: C. Ma*, Z. Xiao n, H. Zhang*, L. Liang*, J. Huang*, W. Lu*, B. Sumpter*, K. Hong* ...

TL;DR: The formation of GNRs from quasi-freestanding polymers assisted by hole injections from a scanning tunnelling microscope (STM) tip points to a new route towards controllable synthesis of freestanding graphitic layers, facilitating the design of on-surface reactions for GNR-based structures. (via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: August 18, 2019

2017 journal article

Enhancement of the dielectric response in polymer nanocomposites with low dielectric constant fillers

Nanoscale, 9(31), 10992–10997.

By: Y. Thakur*, T. Zhang*, C. Iacob*, T. Yang*, J. Bernholc n, L. Chen*, J. Runt*, Q. Zhang*

TL;DR: It is shown that a significant increase in the dielectric constant can be achieved in polyetherimide nanocomposites with nanofillers whose dielectrics can be similar to that of the matrix. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, ORCID, NC State University Libraries, Crossref
Added: August 6, 2018

2017 journal article

Generating high dielectric constant blends from lower dielectric constant dipolar polymers using nanostructure engineering

Nano Energy, 32, 73–79.

By: Y. Thakur*, B. Zhang n, R. Dong n, W. Lu n, C. Iacob*, J. Runt*, J. Bernholc n, Q. Zhang*

author keywords: Dielectrics; Dipolar polymers; Free volume; Blends
UN Sustainable Development Goal Categories
Sources: Crossref, NC State University Libraries, Web Of Science
Added: August 6, 2018

2017 journal article

Seamless Staircase Electrical Contact to Semiconducting Graphene Nanoribbons

Nano Letters, 17(10), 6241–6247.

author keywords: Electrical contact; graphene nanoribbon; heterostructure; staircase; scanning tunneling microscopy; vibrational modes
TL;DR: Electrical measurements of an all-carbon staircase contact to ultranarrow armchair graphene nanoribbons constitute a promising first step toward making low resistance contacts. (via Semantic Scholar)
UN Sustainable Development Goal Categories
14. Life Below Water (OpenAlex)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018

2017 journal article

Selective sensing of ethylene and glucose using carbon-nanotube-based sensors: an ab initio investigation

Nanoscale, 9(4), 1687–1698.

By: Y. Li n, M. Hodak n, W. Lu n & J. Bernholc n

TL;DR: A clear atomistic picture emerges about the mechanisms involved in glucose and ethylene sensing: semiconducting nanotubes exhibit good sensitivities in both cases, and the current through metallic nanot tubes is only weakly affected by analyte attachment. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

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 n, V. Ranjan n, M. Buongiorno Nardelli n & J. Bernholc n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2016 journal article

Mechanisms of NH3 and NO2 detection in carbon-nanotube-based sensors: An ab initio investigation

Carbon, 101, 177–183.

By: Y. Li n, M. Hodak n, W. Lu n & J. Bernholc n

Sources: NC State University Libraries, Crossref, 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, 92(2).

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

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018

2015 journal article

Charge transport in DNA nanowires connected to carbon nanotubes

Physical Review B, 92(7).

By: B. Tan n, M. Hodak n, W. Lu n & J. Bernholc n

UN Sustainable Development Goal Categories
Sources: Crossref, NC State University Libraries
Added: August 18, 2019

2015 journal article

Enzymatic Mechanism of Copper-Containing Nitrite Reductase

Biochemistry, 54(5), 1233–1242.

By: Y. Li n, M. Hodak n & J. Bernholc n

MeSH headings : Achromobacter / enzymology; Achromobacter / genetics; Bacterial Proteins / chemistry; Bacterial Proteins / genetics; Bacterial Proteins / metabolism; Copper / chemistry; Copper / metabolism; Nitric Oxide / chemistry; Nitric Oxide / genetics; Nitric Oxide / metabolism; Nitrite Reductases / chemistry; Nitrite Reductases / genetics; Nitrite Reductases / metabolism; Oxidation-Reduction
TL;DR: First-principles calculations are carried out and it is shown that the available structural data are consistent only with a single mechanism, and the origins of the two protons necessary for the enzymatic function are identified. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
13. Climate Action (Web of Science)
Sources: Crossref, NC State University Libraries, Web Of Science
Added: August 6, 2018

2015 journal article

Optimizing nanostructure to achieve high dielectric response with low loss in strongly dipolar polymers

Nano Energy, 16, 227–234.

By: Y. Thakur*, R. Dong n, M. Lin*, S. Wu*, Z. Cheng*, Y. Hou*, J. Bernholc n, Q. Zhang*

author keywords: Nano-dielectrics; Energy storage; Free-volume effect; High thermal stability
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2015 report

Parallel implementation of electronic structure eigensolver using a partitioned folded spectrum method

[ArXiv preprint]. http://arxiv.org/pdf/1502.07806.pdf

By: E. Briggs, C. Kelley & J. Bernholc

Source: NC State University Libraries
Added: April 8, 2021

2013 journal article

Self-Organized and Cu-Coordinated Surface Linear Polymerization

Scientific Reports, 3(1), 2102.

TL;DR: A controllable surface-coordinated linear polymerization of long-chain poly(phenylacetylenyl)s that are self-organized into a “circuit-board” pattern on a Cu(100) surface is demonstrated, demonstrating the possibility of precisely accessing and controlling conjugated chain-growth polymerization at low temperature. (via Semantic Scholar)
Sources: Crossref, NC State University Libraries, 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 n, M. Nardelli n & J. Bernholc n

TL;DR: Using first-principles simulations, this work identifies the microscopic origin of the nonlinear dielectric response and high energy density of polyvinylidene-fluoride-based polymers as a cooperative transition path that connects nonpolar and polar phases of the system. (via Semantic Scholar)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2012 journal article

Electronic Control over Attachment and Self-Assembly of Alkyne Groups on Gold

ACS NANO, 6(10), 9267–9275.

author keywords: scanning tunneling microscopy; molecular reaction; self-assembly; 3D tethering
MeSH headings : Alkynes / chemistry; Crystallization / methods; Electroplating / methods; Gold / chemistry; Macromolecular Substances / chemistry; Materials Testing; Molecular Conformation; Nanostructures / chemistry; Nanostructures / ultrastructure; Particle Size; Surface Properties
TL;DR: A nonthermal, electron-induced approach to the self-assembly of phenylacetylene molecules on gold that allows for a previously unachievable attachment of the molecules to the surface through the alkyne group is demonstrated. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2012 conference paper

High Power Density Energy Storage and Bio-Inspired Devices

Presented at the DoD 2011 Users Group Conference, IEEE Computer Society.

By: J. Bernholc, V. Ranjan, B. Tan, M. Hodak, W. Lu & M. Buongiorno Nardelli

Event: DoD 2011 Users Group Conference, IEEE Computer Society

Source: NC State University Libraries
Added: December 25, 2020

2012 conference paper

Scaling the RMG Quantum Mechanics Code

BW-XSEDE '12: Proceedings of the Extreme Scaling Workshop. Presented at the BW-XSEDE '12: Extreme Scaling Workshop, University of Illinois at Urbana-Champaign, Champaign, IL.

By: S. Moore, E. Briggs, M. Hodak, W. Lu, J. Bernholc & C. Lee

Event: BW-XSEDE '12: Extreme Scaling Workshop at University of Illinois at Urbana-Champaign, Champaign, IL

Source: NC State University Libraries
Added: October 26, 2020

2012 journal article

Supramolecular Self-Assembly of pi-Conjugated Hydrocarbons via 2D Cooperative CH/pi Interaction

ACS NANO, 6(1), 566–572.

author keywords: phenylacetylene; self-assembly; STM; supramolecule; hydrogen bonding; magic cluster
MeSH headings : Carbon / chemistry; Computer Simulation; Hydrogen / chemistry; Hydrogen Bonding; Macromolecular Substances / chemistry; Models, Chemical; Models, Molecular; Nanostructures / chemistry; Nanostructures / ultrastructure; Particle Size; Surface Properties
TL;DR: It is shown that functionalizing a benzene molecule with an ethyne group introduces attractive interactions in a 2D geometry, which would otherwise be dominated by intermolecular repulsion, and enables supramolecular self-assembly. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2012 journal article

Theory of nitrogen doping of carbon nanoribbons: Edge effects

The Journal of Chemical Physics, 136(1), 014702.

By: J. Jiang n, J. Turnbull n, W. Lu n, P. Boguslawski n & J. Bernholc n

author keywords: ab initio calculations; carbon; conduction bands; density functional theory; effective mass; impurity states; ionisation; nitrogen
MeSH headings : Nanotubes, Carbon / chemistry; Nitrogen / chemistry; Quantum Theory
TL;DR: Using state-of-the-art ab initio calculations, including hybrid exact-exchange density functional theory, it is found that, for N-doped zigzag ribbons, the electronic properties are strongly dependent uponSublattice effects due to the non-equivalence of the two sublattices. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Crossref, NC State University Libraries, NC State University Libraries
Added: August 6, 2018

2011 conference paper

Hybrid quantum simulations of biomolecules: the role of copper in neurodegenerative diseases

In Proceedings of the 2010 Scientific Discovery through Advanced Computing (SciDAC) Conference (pp. 12–22).

Jerzy Bernholc

Ed(s): J. Bernholc, M. Hodak, W. Lu & F. Rose

Event: 2010 Scientific Discovery through Advanced Computing (SciDAC) Conference at Chattanooga, Tennessee on July 11-15, 2010

Source: NC State University Libraries
Added: December 25, 2020

2011 journal article

Mechanism of copper(II)-induced misfolding of Parkinson's disease protein

Scientific Reports, 1(1).

By: F. Rose n, M. Hodak n & J. Bernholc n

MeSH headings : Binding Sites; Copper / chemistry; Humans; Parkinson Disease / metabolism; Protein Binding; Protein Conformation; Protein Folding; alpha-Synuclein / chemistry; alpha-Synuclein / ultrastructure
TL;DR: An atomistic mechanism of copper-induced misfolding of aS is proposed as an initial event in the formation of Lewy bodies and thus in PD pathogenesis. (via Semantic Scholar)
Sources: Crossref, NC State University Libraries, NC State University Libraries
Added: August 6, 2018

2010 journal article

Band gap control of small bundles of carbon nanotubes using applied electric fields: A density functional theory study

APPLIED PHYSICS LETTERS, 97(6).

By: G. Kim*, J. Bernholc n & Y. Kwon*

author keywords: ab initio calculations; carbon nanotubes; crystal symmetry; density functional theory; energy gap
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2010 journal article

Electron transport in multiterminal molecular devices: A density functional theory study

PHYSICAL REVIEW B, 81(12).

By: K. Saha*, W. Lu n, J. Bernholc n & V. Meunier*

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2010 journal article

Insights into prion protein function from atomistic simulations

PRION, 4(1), 13–19.

By: M. Hodak n & J. Bernholc n

author keywords: prion; PrP; copper; attachment; function; ab initio; DFT
MeSH headings : Animals; Binding Sites; Computer Simulation; Copper / metabolism; Humans; Models, Molecular; Prions / chemistry; Prions / metabolism
TL;DR: The results of recent ab initio calculations of copper-prion protein interactions focusing on the recently discovered concentration-dependent binding modes in the octarepeat region of this protein demonstrate the predictive power and applicability of abinitio simulations for studies of metal-biomolecular complexes. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2010 journal article

Negative Differential Resistance in C60-Based Electronic Devices

ACS Nano, 4(12), 7205–7210.

author keywords: molecular device; negative differential resistance; quantum transport; C-60; nonequilibrium Green functions
TL;DR: This work evaluates electron transport properties of molecular devices built from two C(60) molecules connected by an alkane chain, using a nonequilibrium Green function technique implemented within the framework of density functional theory. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018

2010 journal article

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

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

TL;DR: The results show that the degree of copolymerization is a crucial parameter controlling the structural phase transition of polyvinylidene fluoride and its copolymers under an applied electric field. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2010 conference paper

Properties of High-Performance Capacitor Materials and Nanoscale Electronic Devices

In J. Bernholc, V. Ranjan, C. Han, W. Lu, & M. B. Nardelli (Eds.), 2010 DoD High Performance Computing Modernization Program Users Group Conference (pp. 195–200).

Ed(s): J. Bernholc n, V. Ranjan n, C. Han n, W. Lu* & M. Nardelli n

Event: 2010 DoD High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC) at Schaumburg, IL, on June 14-17, 2010

TL;DR: It is shown that devices based on two C60 molecules can display negative differential resistance at low voltages and the electronic structure and spin polarization of nitrogen-doped carbon nanoribbons, which are candidate materials for ultra-high-speed nanodevices, are explored. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Crossref, NC State University Libraries
Added: November 17, 2019

2010 journal article

Quantum-Interference-Controlled Three-Terminal Molecular Transistors Based on a Single Ring-Shaped Molecule Connected to Graphene Nanoribbon Electrodes

Physical Review Letters, 105(23).

By: K. Saha*, B. Nikolić*, V. Meunier*, W. Lu n & J. Bernholc n

TL;DR: It is shown that molecular transistors where graphene nanoribbons act as three metallic electrodes connected to a ring-shaped 18-annulene molecule exhibit exponentially small transmission when the source and drain electrodes are attached in a configuration with destructive interference of electron paths around the ring. (via Semantic Scholar)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2009 conference paper

Electronic Properties of High-Performance Capacitor Materials and Nanoscale Multiterminal Devices

2009 DoD High Performance Computing Modernization Program Users Group Conference. Presented at the 2009 DoD High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC).

Event: 2009 DoD High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC)

TL;DR: Applications are described in two general areas: novel ferroelectric oxide-polymer composites for ultrahigh power density capacitors, necessary for pulsed power applications, and electron transport properties of ballistic, multi-terminal molecular devices, which could form the basis for ultraspeed electronics and spintronics. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Crossref, NC State University Libraries
Added: November 17, 2019

2009 journal article

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

PHYSICAL REVIEW B, 80(16).

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

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2009 journal article

First-principles methodology for quantum transport in multiterminal junctions

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

By: K. Saha*, W. Lu n, J. Bernholc n & V. Meunier*

TL;DR: A generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles is presented and charge density, potential profile, and transmission of electrons between any two terminals are described. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018

2009 journal article

Functional implications of multistage copper binding to the prion protein

Proceedings of the National Academy of Sciences, 106(28), 11576–11581.

By: M. Hodak n, R. Chisnell n, W. Lu n & J. Bernholc n

author keywords: copper attachment; hybrid DFT; misfolding; neurodegenerative diseases; metalloprotein
TL;DR: The results show that copper attachment leads to rearrangement of the structure of the Cu-bonded octarepeat region and to development of turns in areas separating copper-bound residues that make the flexible N-terminal domain more rigid and thus more resistant to misfolding, suggesting that copper binding plays a beneficial role in the initial stages of prion diseases. (via Semantic Scholar)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2009 conference paper

Performance evaluation for petascale quantum simulation tools"

Proceedings of Cray User Group 2009 (CUG09): Compute the Future.

By: S. Tomov, W. Lu, J. Bernholc, S. Moore & J. Dongarra

Source: NC State University Libraries
Added: December 25, 2020

2008 journal article

Doping-Dependent Negative Differential Resistance in Hybrid Organic/Inorganic Si−Porphyrin−Si Junctions

ACS Nano, 2(8), 1517–1522.

By: F. Ribeiro n, W. Lu n & J. Bernholc n

author keywords: porphyrin; quantum transport; negative differential resistance; silicon; doping
MeSH headings : Computer Simulation; Electric Impedance; Inorganic Chemicals / chemistry; Macromolecular Substances / chemistry; Models, Chemical; Models, Molecular; Molecular Conformation; Nanostructures / chemistry; Nanostructures / ultrastructure; Nanotechnology / methods; Organic Chemicals / chemistry; Particle Size; Porphyrins / chemistry; Semiconductors; Silicon / chemistry; Surface Properties
TL;DR: It is shown that this porphyrin-bridged p-n junctions with Si leads exhibits strong negative differential resistance (NDR) peaks, whose magnitude and position can be controlled by the doping levels of the leads and by changing the central transition metal atom of the porphyrsin. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018

2008 journal article

Edge States and Optical Transition Energies in Carbon Nanoribbons

Physical Review Letters, 101(24).

By: J. Jiang n, W. Lu n & J. Bernholc n

TL;DR: The edge states and optical transition energies in carbon nanoribbons are investigated with density-functional calculations and it is shown that the scaling of Eii is quantitatively similar to that incarbon nanotubes. (via Semantic Scholar)
Sources: Web Of Science, Crossref, 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

The Journal of Chemical Physics, 128(2), 024708.

TL;DR: The results show that end group functionalization plays a crucial role in controlling electron transport, and that the symmetries and spatial extent of orbitals near the Fermi level control the conductivity rather than the strength of the bonding. (via Semantic Scholar)
Source: Crossref
Added: March 8, 2020

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, 77(24).

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

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2008 journal article

Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems

The Journal of Chemical Physics, 128(1), 014101.

By: M. Hodak n, W. Lu n & J. Bernholc n

MeSH headings : Computer Simulation; Copper / chemistry; Hydrogen / chemistry; Prions / chemistry; Quantum Theory; Thermodynamics; Water / chemistry
TL;DR: A hybrid computational method intended for simulations of biomolecules in solution is described, providing a seamless description of the boundary between the subsystems and allows for the flow of molecules across the boundary. (via Semantic Scholar)
Sources: Crossref, NC State University Libraries, NC State University Libraries
Added: August 6, 2018

2008 conference paper

Multiscale Simulations of High Performance Capacitors and Nanoelectronic Devices

2008 DoD HPCMP Users Group Conference. Presented at the 2008 DoD HPCMP Users Group Conference.

Event: 2008 DoD HPCMP Users Group Conference

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Crossref, NC State University Libraries
Added: November 17, 2019

2008 journal article

Recent developments and applications of the real-space multigrid method

Journal of Physics: Condensed Matter, 20(29), 294205.

By: J. Bernholc n, M. Hodak n & W. Lu n

TL;DR: This work has developed a hybrid method for simulating biomolecules in solution, in which most of the solvent is inexpensively treated using an approximate density-functional method, while the biomolecule and its first solvation shells are described at the full Kohn–Sham level. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Crossref, NC State University Libraries, NC State University Libraries
Added: August 6, 2018

2008 chapter

Theoretical Approach to Polarization Effects in Semiconductors

In Polarization Effects in Semiconductors (pp. 2–25).

By: P. Boguslawski* & J. Bernholc n

Sources: Crossref, NC State University Libraries
Added: November 17, 2019

2007 journal article

Ab initio simulations of H-2 in Li-doped carbon nanotube systems

Journal of Physics. Condensed Matter, 19(8).

By: A. Sabir, W. Lu, C. Roland & J. Bernholc

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

2007 journal article

Ab initio simulations of H2 in Li-doped carbon nanotube systems

Journal of Physics: Condensed Matter, 19(8), 086226.

By: A. Sabir, W. Lu*, C. Roland* & J. Bernholc*

Source: Crossref
Added: March 8, 2020

2007 article

Atomic scale design of nanostructures

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

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

TL;DR: It is shown that key parts of the algorithms scale linearly with the number of atoms, making them ideal candidates for a petascale implementation, thereby not only dramatically enhancing ultrascale computing of the future, but also greatly reducing its power requirements. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2007 journal article

Implementation of ultrasoft pseudopotentials in large-scale grid-based electronic structure calculations

PHYSICAL REVIEW B, 76(8).

By: M. Hodak n, S. Wang n, W. Lu n & J. Bernholc n

TL;DR: Algorithms and procedures used to achieve an effective implementation in the real-space multigrid code are described, and test results for first-row diatomics, bulk transition metals, and energy-conserving quantum molecular dynamics of water are provided. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2007 conference paper

Multiscale Simulations of High Performance Capacitors and Nanoelectronic Devices

2007 DoD High Performance Computing Modernization Program Users Group Conference. Presented at the 2007 DoD High Performance Computing Modernization Program Users Group Conference.

By: J. Bernholc n, V. Rajan, F. Ribeiro n, W. Lu*, L. Yu n & M. Nardelli*

Event: 2007 DoD High Performance Computing Modernization Program Users Group Conference

TL;DR: Applications in two general areas are described: novel polymer composites for ultrahigh density capacitors, necessary for pulsed power applications, such as electric discharges, power conditioning, and dense electronic circuitry, and electronic properties of graphene nanoribbons, which are candidate materials for ultraspeed electronics and spintronics. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Crossref, NC State University Libraries
Added: November 17, 2019

2007 journal article

Phase Equilibria in High Energy Density PVDF-Based Polymers

Physical Review Letters, 99(4).

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

MeSH headings : Polymers / chemistry
TL;DR: In disordered P(VDF-CTFE), a distribution of concentrations leads to a range of polar transitions, resulting in ultrahigh energy density, which explains well experimental observations of very high-energy density. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2006 article

Density functional theory studies of quantum transport in molecular systems

Meunier, V., Lu, W., Sumpter, B. G., & Bernholc, J. (2006, December). INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 106, pp. 3334–3342.

author keywords: transport; nanoelectronics; DFT
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2006 journal article

Interfacial Segregation and Electrodiffusion of Dopants inAlN/GaNSuperlattices

Physical Review Letters, 96(18).

By: P. Bogusławski n, N. Szwacki* & J. Bernholc n

TL;DR: A first-principles theory of interfacial segregation of dopants and defects in heterostructures is developed and applied to GAN/A1N superlattices and indicates that the equilibrium concentrations of a dopant at two sides of an interface may differ by up to a few orders of magnitude, depending on its chemical identity and charge state. (via Semantic Scholar)
UN Sustainable Development Goal Categories
10. Reduced Inequalities (OpenAlex)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2006 conference paper

Multiscale Simulations of Quantum Structures

2006 HPCMP Users Group Conference (HPCMP-UGC'06). Presented at the 2006 HPCMP Users Group Conference.

By: J. Bernholc n, M. Nardelli*, W. Lu n, V. Ranjan n, S. Wang n & L. Yu n

Event: 2006 HPCMP Users Group Conference

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Crossref, NC State University Libraries
Added: November 17, 2019

2006 conference paper

Multiscale Simulations of Quantum Structures

2005 Users Group Conference (DOD-UGC'05). Presented at the 2005 Users Group Conference (DOD-UGC'05).

By: J. Bernholc n, W. Lu n & M. Nardelli n

Event: 2005 Users Group Conference (DOD-UGC'05)

Sources: Crossref, NC State University Libraries
Added: December 7, 2019

2006 journal article

Properties of wurtzite w-MnN and of w-MnN inclusions in (Ga,Mn)N

APPLIED PHYSICS LETTERS, 88(9).

By: P. Boguslawski* & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2006 journal article

Resonant coupling and negative differential resistance in metal/ferrocenyl alkanethiolate/STM structures

PHYSICAL REVIEW B, 74(19).

By: S. Wang n, W. Lu n, Q. Zhao n & J. Bernholc n

Sources: Web Of Science, 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 n, M. Buongiorno Nardelli n, W. Lu n & J. Bernholc n

MeSH headings : Ammonia / analysis; Biosensing Techniques / instrumentation; Biosensing Techniques / methods; Borohydrides / analysis; Computer Simulation; Electrochemistry / instrumentation; Electrochemistry / methods; Feasibility Studies; Metals / chemistry; Models, Chemical; Nanotubes, Carbon / chemistry; Transducers
TL;DR: Ab initio calculations show that already the bare nanotube cluster system displays some specificity, which provides a "proof-of-principle" for the development of novel, high-specificity molecular sensors. (via Semantic Scholar)
Sources: Web Of Science, Crossref, 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 n & J. Bernholc n

Sources: NC State University Libraries, 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

Electron transport in molecular systems

Journal of Physics: Conference Series, 16, 283–286.

Sources: Crossref, NC State University Libraries
Added: November 17, 2019

2005 journal article

Fermi-level effects on the electronic structure and magnetic couplings in (Ga,Mn)N

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

By: P. Boguslawski & J. Bernholc

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

2005 journal article

Hydrogenation effect on the structural transition of C-60

CHEMICAL PHYSICS LETTERS, 403(4-6), 359–362.

By: J. Yi & J. Bernholc*

UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2005 journal article

Nonequilibrium Quantum Transport Properties of Organic Molecules on Silicon

Physical Review Letters, 95(20).

By: W. Lu n, V. Meunier* & J. Bernholc n

TL;DR: Electron transport properties of a Si/organic-molecule/Si junction are investigated by large-scale nonequilibrium Green function calculations and provide a qualitative picture and quantitative understanding of the importance of self-consistent screening, broadening of quasimolecular orbitals under large bias, and enhancement of transmission. (via Semantic Scholar)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2005 journal article

Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding

Physical Review Letters, 94(3).

By: P. Hahn n, W. Schmidt n, K. Seino n, M. Preuss n, F. Bechstedt n & J. Bernholc n

TL;DR: The effects of electron-electron and electron-hole correlations are investigated theoretically, finding that condensation leads to delocalization of the exciton onto nearby hydrogen-bonded molecules and has a dramatic impact on the line shape. (via Semantic Scholar)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2005 conference paper

Theory of Electronic Structure and Magnetic Interactions in (Ga,Mn)N and (Ga,Mn)As

AIP Conference Proceedings, 772, 1331.

By: P. Bogusławski n & J. Bernholc

Event: PHYSICS OF SEMICONDUCTORS: 27th International Conference on the Physics of Semiconductors - ICPS-27

Sources: Crossref, NC State University Libraries
Added: January 5, 2020

2004 journal article

Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers

Physical Review Letters, 92(11), 115504.

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

TL;DR: Highly piezoelectric and pyroelectric phases of boron-nitrogen-based polymers are extremely promising for numerous technological applications, rivaling the properties of ferroelectric ceramics and superseding PVDF-based materials in high-performance devices. (via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: January 5, 2020

2004 journal article

Atomic indium nanowires on Si(111): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy

Applied Surface Science, 234(1-4), 302–306.

By: K. Fleischer*, S. Chandola*, N. Esser*, W. Richter*, J. McGilp*, W. Schmidt n, S. Wang n, W. Lu n, J. Bernholc n

author keywords: indium; silicon; nanowire; surface; phase transition; anisotropy; one dimensional; CDW; RAS; DFT-LDA; calculation
Sources: Crossref, NC State University Libraries
Added: March 8, 2020

2004 article

Calculation of surface optical properties: from qualitative understanding to quantitative predictions

Schmidt, W. G., Seino, K., Hahn, P. H., Bechstedt, E., Lu, W., Wang, S., & Bernholc, J. (2004, May 1). THIN SOLID FILMS, Vol. 455, pp. 764-+.

By: W. Schmidt*, K. Seino*, P. Hahn*, E. Bechstedt*, W. Lu n, S. Wang n, J. Bernholc n

author keywords: reflectance anisotropy spectroscopy; density-functional calculations; semiconductor surfaces; second harmonic generation
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2004 article

Determination of the electron inelastic mean free path in some binary alloys for application in quantitative surface analysis

Fleischer, K., Chandola, S., Esser, N., Richter, W., McGilp, J. F., Schmidt, W. G., … Bernholc, J. (2004, July 31). APPLIED SURFACE SCIENCE, Vol. 235, pp. 15–20.

By: K. Fleischer, S. Chandola, N. Esser, W. Richter, J. McGilp, W. Schmidt, S. Wang, W. Lu, J. Bernholc

author keywords: electron inelastic mean free path; binary alloys; quantitative surface analysis; electron spectroscopies; elastic peak electron spectroscopy
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2004 conference paper

Large-Scale Quantum-Mechanical Simulations of Nanoscale Devices and New Materials

2004 Users Group Conference (DOD_UGC'04). Presented at the Proceedings. Users Group Conference.

Event: Proceedings. Users Group Conference

Sources: Crossref, NC State University Libraries
Added: December 7, 2019

2004 journal article

Mn Interstitial Diffusion in(Ga,Mn)As

Physical Review Letters, 92(3).

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

TL;DR: A combined theoretical and experimental study of the ferromagnetic semiconductor (Ga,Mn)As reveals that electric fields induced by Mn acceptors have a significant effect on the diffusion of Mn interstitials towards the surface. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2004 journal article

Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy: ab initio predictions

JOURNAL OF PHYSICS-CONDENSED MATTER, 16(39), S4323–S4334.

By: W. Schmidt n, F. Fuchs*, A. Hermann*, K. Seino*, F. Bechstedt*, R. Passmann*, M. Wahl*, M. Gensch* ...

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2004 conference paper

Simulations of nanotube-based structures and devices

Annual Conference Proceedings of the Foundations of Nanoscience: Self-assembled architectures and devices, 367. ScienceTechnica.

By: J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. Nakhmanson & Q. Zhao

Event: Foundations of Nanoscience: Self-assembled architectures and devices at Snowbird, UT. on April 24, 2004

Source: NC State University Libraries
Added: December 25, 2020

2004 journal article

Understanding and enhancing polarization in complex materials

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

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

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2003 journal article

Cycloaddition reaction versus dimer cleavage at the Si(001): C5H8 interface

PHYSICAL REVIEW B, 68(11).

By: W. Lu n, W. Schmidt n & J. Bernholc n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2003 journal article

First-principle study of molecular springs under shear deformation

JOURNAL OF PHYSICAL CHEMISTRY A, 107(9), 1377–1383.

By: H. Kang n & J. Bernholc n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2003 journal article

Gallium-rich reconstructions on GaAs(001)

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 240(1), 91–98.

By: M. Pristovsek*, S. Tsukamoto*, A. Ohtake*, N. Koguchi*, B. Orr*, W. Schmidt n, J. Bernholc n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2003 journal article

Nanowire-induced optical anisotropy of the Si(111)-In surface

PHYSICAL REVIEW B, 68(3).

By: S. Wang n, W. Lu n, W. Schmidt n & J. Bernholc n

Sources: Web Of Science, 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 n, J. Bernholc n, T. Zacharia* & J. Charlier*

Sources: Crossref, NC State University Libraries, NC State University Libraries
Added: August 6, 2018

2003 journal article

Spontaneous polarization and piezoelectricity in boron nitride nanotubes

PHYSICAL REVIEW B, 67(23).

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

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2002 chapter

ATOMIC TRANSFORMATIONS, STRENGTH, PLASTICITY, AND ELECTRON TRANSPORT IN STRAINED CARBON NANOTUBES

In Fiber Fracture (pp. 357–376).

By: J. Bernholc n, M. Buongiorno Nardelli n, D. Orlikowski n, C. Roland n & Q. Zhao n

author keywords: carbon nanotube; molecular dynamics; tensile strength; plasticity; adatoms; defects; electron transport
Sources: Crossref, NC State University Libraries
Added: January 5, 2020

2002 journal article

Ab initio investigations of lithium diffusion in carbon nanotube systems

PHYSICAL REVIEW LETTERS, 88(7).

By: V. Meunier n, J. Kephart n, C. Roland n & J. Bernholc n

TL;DR: Simulation results suggest that "damaging" nanotube ropes by either chemical or mechanical means will yield superior material for electrochemical storage. (via Semantic Scholar)
Sources: Web Of Science, 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 n, C. Roland n, J. Bernholc n & M. Nardelli n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2002 journal article

Field Emission Properties of BN/C and BN@C Hybrid Nanotubes

MRS Proceedings, 739.

Sources: Crossref, NC State University Libraries
Added: January 5, 2020

2002 article

GaAs(001) surface reconstructions: geometries, chemical bonding and optical properties

Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2002, May 8). APPLIED SURFACE SCIENCE, Vol. 190, pp. 264–268.

By: W. Schmidt*, F. Bechstedt* & J. Bernholc n

author keywords: gallium arsenide; (001) surfaces; reflection spectroscopy; density functional calculations; excitation spectra calculations
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2002 journal article

Interplay of surface reconstruction and surface electric fields in the optical anisotropy of GaAs(001)

Physical Review. B, Condensed Matter and Materials Physics, 66(8), 085334–085331.

By: W. Schmidt, F. Bechstedt, W. Lu & J. Bernholc

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 n, J. Bernholc n, T. Zacharia* & J. Charlier*

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2002 review

Mechanical and electrical properties of nanotubes

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

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

author keywords: composites; deformation; STM images; STS spectra
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2002 article

Structure and energetics of Ga-rich GaAs(001) surfaces

Seino, K., Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2002, June 1). SURFACE SCIENCE, Vol. 507, pp. 406–410.

By: K. Seino*, W. Schmidt*, F. Bechstedt* & J. Bernholc n

author keywords: gallium arsenide; single crystal surfaces; density functional calculations; surface diffusion
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2002 journal article

Surface segregation of Ge at SiGe(001) by concerted exchange pathways

PHYSICAL REVIEW LETTERS, 88(16).

By: P. Boguslawski n & J. Bernholc n

TL;DR: The segregation of Ge during growth on SiGe(001) surfaces was investigated by ab initio calculations and revealed four processes involving adatoms rather than ad-dimers, which explain well the high-temperature experimental data. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2002 journal article

Ultimate strength of carbon nanotubes: A theoretical study

PHYSICAL REVIEW B, 65(14).

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

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2001 article

GaAs(001): Surface structure and optical properties

Schmidt, W. G., Bechstedt, F., Fleischer, K., Cobet, C., Esser, N., Richter, W., … Onida, G. (2001, December 16). PHYSICA STATUS SOLIDI A-APPLIED RESEARCH, Vol. 188, pp. 1401–1409.

By: W. Schmidt*, F. Bechstedt*, K. Fleischer*, C. Cobet*, N. Esser*, W. Richter*, J. Bernholc n, G. Onida*

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2001 chapter

Large-scale, multilevel solutions of Kohn-Sham equations: methodology and applications

In A. Brandt, J. Bernholc, & K. Binder (Eds.), Multiscale Computational Methods in Chemistry and Physics. Amsterdam: IOS Press.

By: J. Bernholc, E. Briggs, M. Nardelli, J. Fattebert, M. Ramamoorthy, W. Schmidt, D. Sullivan

Ed(s): A. Brandt, J. Bernholc & K. Binder

Source: NC State University Libraries
Added: December 25, 2020

2001 journal article

Li Uptake in Carbon Nanotube Systems: A First Principles Investigation

MRS Proceedings, 706.

By: V. Meunier n, J. Kephart n, C. Roland n & J. Bernholc n

Sources: Crossref, NC State University Libraries
Added: January 5, 2020

2001 chapter

Multiscale Computational Methods in Chemistry and Physics

In Computer and Systems Sciences: Vol. Series III. Amsterdam: IOS Press.

Jerzy Bernholc

Ed(s): A. Brandt, J. Bernholc & K. Binder

Source: NC State University Libraries
Added: December 25, 2020

2001 journal article

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

PHYSICAL REVIEW B, 64(24).

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

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2001 chapter

Point Defects and Impurities in Silicon Carbide and Group III-Nitrides

In Encyclopedia of Materials: Science and Technology (pp. 7131–7139).

By: P. Bogusławski* & J. Bernholc n

Sources: Crossref, NC State University Libraries
Added: June 30, 2019

2001 journal article

Quantum Transport in Nanotube-Based Structures

MRS Proceedings, 706.

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

Sources: Crossref, NC State University Libraries
Added: January 5, 2020

2001 journal article

Structural and electronic properties of carbon nanotube tapers

PHYSICAL REVIEW B, 64(19).

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

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2001 journal article

Terrace and step contributions to the optical anisotropy of Si(001) surfaces

PHYSICAL REVIEW B, 63(4).

By: W. Schmidt*, F. Bechstedt* & J. Bernholc n

UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 article

(001) Surfaces of GaP and InP: structural motifs, electronic states and optical signatures

Schmidt, W. G., Bernholc, J., & Bechstedt, F. (2000, October 9). APPLIED SURFACE SCIENCE, Vol. 166, pp. 179–184.

By: W. Schmidt n, J. Bernholc n & F. Bechstedt*

author keywords: gallium phosphide; indium phosphide; (001) surfaces; reflection spectroscopy; density functional calculations; excitation spectra calculations
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 journal article

Ab initio phonon dispersions of wurtzite AlN, GaN, and InN

PHYSICAL REVIEW B, 61(10), 6720–6725.

By: C. Bungaro n, K. Rapcewicz n & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 article

Angle resolved photoemission spectroscopy of the InP(001) surface

Frisch, A. M., Vogt, P., Visbeck, S., Hannappel, T., Willig, F., Braun, W., … al. (2000, October 9). APPLIED SURFACE SCIENCE, Vol. 166, pp. 224–230.

By: A. Frisch*, P. Vogt*, S. Visbeck, T. Hannappel, F. Willig, W. Braun, W. Richter*, J. Bernholc n ...

author keywords: ARPES; InP(100); surface Brillouin zone
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 personal communication

Calculating buckyballs and nanotubes

Gilman, J. J. (2000, July).

By: J. Gilman*

Sources: Web Of Science, 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.

By: J. Bernholc n, E. Briggs n, C. Bungaro n, M. Nardelli n, J. Fattebert n, K. Rapcewicz n, C. Roland n, W. Schmidt n, Q. Zhao n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 personal communication

Materials science needs and is getting quantitative methods

Ceder, G. (2000, February).

By: G. Ceder*

Sources: Web Of Science, 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.

By: M. Nardelli n, J. Fattebert n, D. Orlikowski n, C. Roland n, Q. Zhao n & J. Bernholc n

author keywords: carbon nanotubes; mechanical properties, electronic properties
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 journal article

Optical Anisotropy of the SiC(001)-(3×2) Surface: Evidence for the Two-Adlayer Asymmetric-Dimer Model

Physical Review Letters, 85(20), 4381–4384.

By: W. Lu n, W. Schmidt*, E. Briggs n & J. Bernholc n

TL;DR: The structure of the ( 3x2) reconstruction of beta-SiC(001) surface has been identified by comparing reflectance anisotropy spectra calculated from first principles with recent measurements, and only the calculations for the two-adlayer asymmetric-dimer model agree with experiment. (via Semantic Scholar)
Sources: Crossref, NC State University Libraries, Web Of Science
Added: August 6, 2018

2000 journal article

Step-induced optical anisotropy of Si(111): H surfaces

PHYSICAL REVIEW B, 61(11), 7604–7608.

By: W. Schmidt n & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 journal article

Surface segregation and interface stability of AlN/GaN, GaN/InN, and AlN/InN {0001} epitaxial systems

PHYSICAL REVIEW B, 61(16), 10820–10826.

By: P. Boguslawski*, K. Rapcewicz* & J. Bernholc*

Sources: Web Of Science, 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, 61(20), 14194–14203.

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

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 article

Theoretical investigations of carbon nanotube growth

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

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

author keywords: carbon nanotubes; large-scale molecular dynamics; kinetic Monte Carlo
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 journal article

Towards grid-based O(N) density-functional theory methods: Optimized nonorthogonal orbitals and multigrid acceleration

PHYSICAL REVIEW B, 62(3), 1713–1722.

By: J. Fattebert n & J. Bernholc n

TL;DR: A multigrid preconditioner is used to improve the steepest descent directions used in the iterative minimization of the energy functional, and very accurate results can be obtained for localization regions with radii of 8 bohr. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 article

Understanding reflectance anisotropy: Surface-state signatures and bulk-related features

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, Vol. 18, pp. 2215–2223.

By: W. Schmidt*, F. Bechstedt* & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 journal article

Understanding reflectance anisotropy: Surface-state signatures and bulk-related features in the optical spectrum of InP(001)(2X4)

PHYSICAL REVIEW B, 61(24), 16335–16338.

By: W. Schmidt n, N. Esser n, A. Frisch n, P. Vogt n, J. Bernholc n, F. Bechstedt n, M. Zorn n, T. Hannappel n ...

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1999 journal article

(2x4) GaP(001) surface: Atomic structure and optical anisotropy

PHYSICAL REVIEW B, 60(4), 2488–2494.

By: A. Frisch*, W. Schmidt*, J. Bernholc*, M. Pristovsek*, N. Esser* & W. Richter*

Sources: Web Of Science, 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 n, M. Nardelli n, J. Bernholc n & C. Roland n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1999 journal article

Atomic Transformations and Quantum Transport in Carbon Nanotubes

MRS Online Proceedings: Symposium U – Amorphous & Nanostructured Carbon, 593.

By: J. Bernholc n, M. Buongiorno Nardelli n, J. Fattebert n, D. Orlikowski n, C. Roland n, F. Rose n, Q. Zhao n

Ed(s): J. Robertson, J. Sullivan, O. Zhou, T. Allen & B. Coll

Sources: NC State University Libraries, NC State University Libraries
Added: December 30, 2020

1999 journal article

Chemical and strain effects on Boron-doped Si(100)

PHYSICAL REVIEW B, 59(7), 4813–4821.

By: M. Ramamoorthy n, E. Briggs n & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1999 journal article

Computational materials science: The era of applied quantum mechanics

PHYSICS TODAY, 52(9), 30–35.

By: J. Bernholc n

TL;DR: For most materials of current interest, the interatomic interactions are intricate enough to require fairly elaborate models, but the authors are entering an era in which high‐performance computing is coming into its own, allowing true predictive simulations of complex materials to be made from information on their individual atoms. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1999 journal article

Defect energetics and impurity incorporation mechanisms at the arsenic-passivated Si(100) surface

PHYSICAL REVIEW B, 60(11), 8178–8184.

By: M. Ramamoorthy n, E. Briggs n & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1999 article

GaP(001) and InP(001): Reflectance anisotropy and surface geometry

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, Vol. 17, pp. 1691–1696.

By: N. Esser*, W. Schmidt n, J. Bernholc n, A. Frisch*, P. Vogt*, M. Zorn*, M. Pristovsek*, W. Richter* ...

UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1999 conference paper

InP(001)(2x4): A new type of dimer reconstruction

In D. Gershoni (Ed.), 24th International Conference on the Physics of Semiconductors : Jerusalem, Israel, August 2-7,1998. Singapore: World Scientific.

By: W. Schmidt, J. Bernholc & F. Bechstedt

Ed(s): D. Gershoni

Event: 24th International Conference on the Physics of Semiconductors at Jerusalem, Israel on August 2-7, 1998

Source: NC State University Libraries
Added: December 30, 2020

1999 journal article

Mechanical deformations and coherent transport in carbon nanotubes

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

By: M. Nardelli n & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1999 journal article

Segregation effects at vacancies in AlxGa1-xN and SixGe1-x alloys

PHYSICAL REVIEW B, 59(3), 1567–1570.

By: P. Boguslawski* & J. Bernholc*

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1999 article

Self-energy effects in the optical anisotropy of GaP(001)

Schmidt, W. G., Fattebert, J. L., Bernholc, J., & Bechstedt, F. (1999, December). SURFACE REVIEW AND LETTERS, Vol. 6, pp. 1159–1165.

By: W. Schmidt n, J. Fattebert n, J. Bernholc n & F. Bechstedt*

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1999 journal article

Structural fingerprints in the reflectance anisotropy spectra of InP(001)(2x4) surfaces

PHYSICAL REVIEW B, 59(3), 2234–2239.

By: W. Schmidt n, E. Briggs n, J. Bernholc n & F. Bechstedt n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1999 journal article

Surface sensitivity of impurity incorporation: Mg at GaN (0001) surfaces

PHYSICAL REVIEW B, 59(15), 9771–9774.

By: C. Bungaro n, K. Rapcewicz n & J. Bernholc n

Sources: Web Of Science, 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 n, B. Yakobson n & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1998 journal article

Chemical trends in impurity incorporation into Si(100)

PHYSICAL REVIEW LETTERS, 81(8), 1642–1645.

By: M. Ramamoorthy n, E. Briggs n & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1998 journal article

Consistent methodology for calculating surface and interface energies

PHYSICAL REVIEW B, 57(12), 7281–7291.

By: K. Rapcewicz n, B. Chen n, B. Yakobson n & J. Bernholc n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1998 conference paper

Doping and segregation effects in AlGaN systems

Semiconducting and Insulating Materials 1998. Proceedings of the 10th Conference on Semiconducting and Insulating Materials (SIMC-X) (Cat. No.98CH36159). Presented at the 10th International Semiconducting and Insulating Materials.

By: P. Boguslawski* & J. Bernholc*

Event: 10th International Semiconducting and Insulating Materials

Sources: Crossref, NC State University Libraries
Added: January 5, 2020

1998 journal article

Lip-lip interactions and the growth of multiwalled carbon nanotubes

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

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

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

1998 journal article

Mechanism of strain release in carbon nanotubes

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

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

Sources: Web Of Science, 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 n, C. Roland n & J. Bernholc n

Sources: Web Of Science, 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, 67(1), 39–46.

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

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1997 chapter

Ab initio simulations of the Si (100) surface: steps and melting

In P. M. Duxbury & T. J. Pence (Eds.), Dynamics of Crystal Surfaces and Interfaces (pp. 135–145). New York: Plenum Press.

By: C. Roland, M. Wensell, Q. Zhang, P. Boguslawski & J. Bernholc

Ed(s): P. Duxbury & T. Pence

Event: Workshop on Dynamics of Crystal Surfaces and Interfaces at Traverse City, Michigan

Source: NC State University Libraries
Added: December 30, 2020

1997 journal article

Doping properties of C, Si, and Ge impurities in GaN and AlN

PHYSICAL REVIEW B, 56(15), 9496–9505.

By: P. Boguslawski n & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1997 journal article

High strain rate fracture and C-chain unraveling in carbon nanotubes

COMPUTATIONAL MATERIALS SCIENCE, 8(4), 341–348.

By: B. Yakobson n, M. Campbell n, C. Brabec n & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1997 journal article

Kinetics of metal-catalyzed growth of single-walled carbon nanotubes

PHYSICAL REVIEW B, 55(10), R6097–R6100.

By: A. Maiti*, C. Brabec* & J. Bernholc*

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1997 chapter

Modeling of Structural Stability and Tensile Strength of Carbon Nanotubes

In K. M. Kadish & R. S. Ruoff (Eds.), Proceedings of the Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials (p. 907). Pennington, NJ: Electrochemical Society.

By: B. Yakobson, M. Nardelli, M. Campbell, C. Brabec & J. Bernholc

Ed(s): K. Kadish & R. Ruoff

Event: Fourth symposium of the Fullerenes Group of The Electrochemical Society, 191st Meeting of the Electrochemical Society at Montreal, Canada on May 4-9, 1997

Source: NC State University Libraries
Added: December 30, 2020

1997 review

Nanotubes

[Review of ]. CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 2(6), 706–715.

By: J. Bernholc n, C. Roland n & B. Yakobson n

Sources: Web Of Science, 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 n, K. Rapcewicz n & J. Bernholc n

Sources: NC State University Libraries, 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.

By: J. Bernholc n, E. Briggs n, D. Sullivan n, C. Brabec n, M. Nardelli n, K. Rapcewicz n, C. Roland n, M. Wensell n

TL;DR: The development and applications of a new electronic structure method that uses a real-space grid as a basis and new compact discretization schemes in real space for systems with cubic, orthorhombic, and hexagonal symmetry are described. (via Semantic Scholar)
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018

1997 journal article

Strain effects on the interface properties of nitride semiconductors

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

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

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1997 article

Theory of interfaces and surfaces in wide-gap nitrides

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

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

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1997 journal article

Theory of surface morphology of wurtzite GaN (0001) surfaces

Physical Review B, 56(20), R12725–R12728.

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

Sources: Crossref, NC State University Libraries
Added: February 10, 2020

1996 conference paper

Ab Initio Simulations of Materials

In P. Jena, S. N. Khanna, & B. K. Rao (Eds.), Proceedings of the Science And Technology Of Atomically Engineered Materials (pp. 193–200). Singapore: World Scientific Publishing Co. Pte. Ltd.

By: J. Bernholc, P. Boguslawski, C. Brabec, E. Biggs, A. Maiti, C. Roland, D. Sullivan, M. Wensell ...

Ed(s): P. Jena, S. Khanna & B. Rao

Event: Science and technology of atomically engineered materials conference at Richmond, Virginia on October 30 - November 4, 1995

Source: NC State University Libraries
Added: December 30, 2020

1996 journal article

Amphoteric properties of substitutional carbon impurity in GaN and AlN

Applied Physics Letters, 69(2), 233–235.

By: P. Bogusl/awski n, E. Briggs n & J. Bernholc n

Sources: Crossref, NC State University Libraries
Added: February 10, 2020

1996 journal article

Doping Properties of Amphoteric C, Si, and Ge Impurities in GaN and AlN

Acta Physica Polonica A, 90(4), 735–738.

By: P. Boguslawski* & J. Bernholc n

Sources: Crossref, NC State University Libraries
Added: February 10, 2020

1996 journal article

Nanomechanics of carbon tubes: Instabilities beyond linear response

PHYSICAL REVIEW LETTERS, 76(14), 2511–2514.

By: B. Yakobson n, C. Brabec n & J. Bernholc n

TL;DR: With properly chosen parameters, the model provides a remarkably accurate ``roadmap'' of nanotube behavior beyond Hooke's law. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1996 journal article

Real-space multigrid-based approach to large-scale electronic structure calculations

Physical Review B, 54(20), 14362–14375.

By: E. Briggs n, D. Sullivan n & J. Bernholc n

TL;DR: A particular strength of a real-space multigrid approach is its ready adaptability to massively parallel computer architectures, and a particular implementation for the Cray-T3D with essentially linear scaling of the execution time with the number of processors is presented. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Crossref, NC State University Libraries
Added: February 10, 2020

1996 journal article

Structural flexibility of carbon nanotubes

JOURNAL OF CHEMICAL PHYSICS, 104(5), 2089–2092.

By: S. Iijima*, C. Brabec n, A. Maiti n & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1996 journal article

Structural mechanics of carbon nanotubes: From continuum elasticity to atomistic fracture

Journal of Computer-Aided Materials Design, 3(1-3), 173–182.

By: B. Yakobson n, C. Brabec n & J. Bernholc n

Sources: Crossref, NC State University Libraries
Added: February 10, 2020

1996 journal article

Theory of Defects, Doping, Surfaces and Interfaces in Wide Gap Nitrides

MRS Proceedings, 423.

By: J. Bernholc n, P. Boguslawski n, E. Briggs n, M. Nardelli n, B. Chen n, K. Rapcewicz n, Z. Zhang n

Sources: Crossref, NC State University Libraries
Added: February 10, 2020

1996 conference paper

Theory of Group-IV Impurities in Wide Gap Nitrides

In M. Scheffler & R. Zimmermann (Eds.), 23rd International Conference on the Physics of Semiconductors : Berlin, Germany, July 21-26, 1996 (p. 2889). Singapore: World Scientific.

By: P. Boguslawski & J. Bernholc

Ed(s): M. Scheffler & R. Zimmermann

Event: 23rd International Conference on the Physics of Semiconductors at Berlin, Germany on July 21-26, 1996

Source: NC State University Libraries
Added: December 30, 2020

1996 journal article

Theory of Interfaces in Wide-Gap Nitrides

MRS Proceedings, 449.

By: M. Nardelli n, K. Rapcewicz n, E. Briggs n, C. Bungaro n & J. Bernholc n

Sources: Crossref, NC State University Libraries
Added: February 10, 2020

1996 conference paper

Theory of Surfaces and Interfaces in Wide-Gap Nitrides

In T. D. Moustakas, J. P. Dismukes, & S. J. Pearton (Eds.), Proceedings of the First Symposium on III-V Nitride Materials and Processes (pp. 76–86). Pennington, NJ, USA: Electrochemical Society.

By: K. Rapcewicz, M. Buongiorno Nardelli, B. Chen, Z. Zhang & J. Bernholc

Ed(s): T. Moustakas, J. Dismukes & S. Pearton

Event: First Symposium on III-V Nitride Materials and Processes at Los Angeles, California on May 6-8, 1996

Source: NC State University Libraries
Added: December 30, 2020

1995 journal article

(Negative) Electron Affinity of AlN and AlGaN Alloys

MRS Proceedings, 395.

By: R. Nemanich n, M. Benjamin n, S. Bozeman n, M. Bremser n, S. King n, B. Ward n, R. Davis n, B. Chen n, Z. Zhang n, J. Bernholc n

Sources: Crossref, NC State University Libraries
Added: September 1, 2020

1995 conference paper

Ab Initio Studies of Si (100) Steps of Monoatomic Height: Structure and Diffusion Barriers

In D. J. Lockwood (Ed.), 22nd International Conference on the Physics of Semiconductors : Vancouver, Canada, August 15-19, 1994 (p. 493). Singapore: World Scientific.

By: C. Roland, P. Boguslawski, Q. Zhang, Z. Zhang & J. Bernholc

Ed(s): D. Lockwood

Event: 22nd International Conference on the Physics of Semiconductor at Vancouver, Canada on August 15-19, 1994

Source: NC State University Libraries
Added: December 30, 2020

1995 journal article

Ab Initio Studies of the Diffusion Barriers at Single-Height Si(100) Steps

Physical Review Letters, 75(1), 101–104.

By: Q. Zhang n, C. Roland n, P. Bogusławski n & J. Bernholc n

TL;DR: The binding sites and diffusion barriers for a Si adatom moving over a buckled Si(100) surface and single-height steps were calculated using ab initio methods and surprisingly, the diffusion barriers may be sensitive to the local buckling of the dimers. (via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: October 26, 2020

1995 journal article

Ab initio studies of single-height Si(001) steps

Materials Science and Engineering: B, 30(2-3), 167–173.

By: R. Bogusławski n, Q. Zhang*, Z. Zhang n, C. Roland n & J. Bernholc n

author keywords: STEP EDGES; SI(001); MOLECULAR DYNAMICS SIMULATIONS; ADATOMS
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities (OpenAlex)
Sources: Crossref, NC State University Libraries
Added: February 10, 2020

1995 journal article

Electronic Structure Calculations on a Real-Space Mesh with Multigrid Acceleration

MRS Proceedings, 408.

By: D. Sullivan n, E. Briggs n, C. Brabec n & J. Bernholc n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Crossref, NC State University Libraries
Added: February 10, 2020

1995 journal article

Fluorine-Based Mechanisms for Atomic-Layer-Epitaxial Growth on Diamond (110)

Physical Review Letters, 74(24), 4875–4878.

By: M. Wensell n, Z. Zhang n & J. Bernholc n

UN Sustainable Development Goal Categories
Sources: Crossref, NC State University Libraries
Added: October 26, 2020

1995 journal article

Growth of carbon nanotubes: a molecular dynamics study

Chemical Physics Letters, 236(1-2), 150–155.

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

Sources: Crossref, NC State University Libraries
Added: August 31, 2020

1995 conference paper

Large Scale Electronic Structure Calculations Using Multigrid Methods

In A. Tentner (Ed.), High performance computing 1995 - "grand challenges in computer simulation" : proceedings of the 1995 Simulation Multiconference, April 9-13, 1995, The Crescent Hotel at Koll Center, Phoenix, Arizona. (p. 153). San Diego, California: The Society for Computer Simulation.

By: J. Bernholc, D. Sullivan & E. Briggs

Ed(s): A. Tentner

Event: High Performance Computing Symposium at The Crescent Hotel at Koll Center, Phoenix, Arizona on April 9-13, 1995

Source: NC State University Libraries
Added: December 30, 2020

1995 journal article

Large-scale electronic-structure calculations with multigrid acceleration

Physical Review B, 52(8), R5471–R5474.

By: E. Briggs n, D. Sullivan n & J. Bernholc n

TL;DR: A set of techniques for performing large-scale {ital ab} {ital initio} calculations using multigrid accelerations and a real-space grid as a basis and is well suited for implementation on both vector and massively parallel architectures. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Crossref, NC State University Libraries
Added: September 1, 2020

1995 journal article

Molecular Dynamics Studies of Nanotube Growth in a Carbon Arc

MRS Online Proceedings: Symposium G – Science and Technology of Fullerene Materials, 359, 235.

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

Event: Symposium G – Science and Technology of Fullerene Materials

Sources: NC State University Libraries, NC State University Libraries
Added: December 30, 2020

1995 article

NATIVE DEFECTS IN GALLIUM NITRIDE

BOGUSLAWSKI, P., BRIGGS, E. L., & BERNHOLC, J. (1995, June 15). PHYSICAL REVIEW B, Vol. 51, pp. 17255–17258.

By: P. Boguslawski*, E. Briggs* & J. Bernholc*

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1995 journal article

Simulations of SI(100) Growth: Step Flow and Low Temperature Growth

MRS Proceedings, 399.

By: C. Roland n, Q. Zhang*, P. Boguslawski n, J. Bernholc n & G. Gilmer*

UN Sustainable Development Goal Categories
13. Climate Action (OpenAlex)
Sources: Crossref, NC State University Libraries
Added: February 10, 2020

1995 journal article

Surface structures and electron affinities of bare and hydrogenated diamond C(100) surfaces

Physical Review B, 51(8), 5291–5296.

By: Z. Zhang n, M. Wensell n & J. Bernholc n

UN Sustainable Development Goal Categories
Sources: Crossref, NC State University Libraries
Added: August 31, 2020

1995 conference paper

Theory Of Diffusion In Gaas/AlAs Superlattices

In D. J. Lockwood (Ed.), 22nd International Conference on the Physics of Semiconductors : Vancouver, Canada, August 15-19, 1994 (p. 2259). Singapore: World Scientific.

By: J. Bernholc, B. Chen, Q. Zhang, C. Wang, S. Kajihara & D. Sullivan

Ed(s): D. Lockwood

Event: 22nd International Conference on the Physics of Semiconductors at Vancouver, Canada on August 15-19, 1994

Source: NC State University Libraries
Added: December 30, 2020

1995 conference paper

Theory Of Growth Of Graphitic Nanotubes

In D. J. Lockwood (Ed.), 22nd International Conference on the Physics of Semiconductors : Vancouver, Canada, August 15-19, 1994 (p. 2065). Singapore: World Scientific.

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

Ed(s): D. Lockwood

Event: 22nd International Conference on the Physics of Semiconductors at Vancouver, Canada on August 15-19, 1994

Source: NC State University Libraries
Added: December 30, 2020

1995 conference paper

Theory and simulations of nanotube growth

Electrochemical Society Proceedings, 95, 108. Pennington, NJ: Electrochemical Society.

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

Event: 187th Electrochemical Society Spring Meeting at Reno, Nevada

Source: NC State University Libraries
Added: December 30, 2020

1995 conference paper

Theory of Native Defects and of Carbon Doping in Wurtzite GaN

In D. J. Lockwood (Ed.), 22nd International Conference on the Physics of Semiconductors : Vancouver, Canada, August 15-19, 1994 (p. 2331). Singapore: World Scientific.

By: P. Boguslawski, E. Briggs & J. Bernholc

Ed(s): D. Lockwood

Event: 22nd International Conference on the Physics of Semiconductors at Vancouver, Canada on August 15-19, 1994

Source: NC State University Libraries
Added: December 30, 2020

1995 journal article

Theory of carbon nanotube growth

Physical Review B, 52(20), 14850–14858.

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

Sources: Crossref, NC State University Libraries
Added: September 1, 2020

1995 journal article

Towards the Identification of the Dominant Donor in GaN

Physical Review Letters, 75(2), 296–299.

By: P. Perlin*, T. Suski*, H. Teisseyre*, M. Leszczynski*, I. Grzegory*, J. Jun*, S. Porowski*, P. Bogusławski n ...

TL;DR: Analysis of optical absorption, transmission, luminescence, and Raman scattering in $n$-type GaN at hydrostatic pressures up to 30 GPa indicates that a transition between a shallow donor and a deep acceptor is involved. (via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: October 26, 2020

1994 journal article

Growth Energetics of Carbon Nanotubes

Physical Review Letters, 73(18), 2468–2471.

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

TL;DR: Ab initio molecular dynamics calcualtions show that the electric field alone cannot stabilize the growth of open metallic tubes, and the addition of atoms and small clusters to tubes were studied using realistic atomic potentials. (via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: August 31, 2020

1994 journal article

Native Defects in Wurtzite GaN And AlN

MRS Proceedings, 339.

By: P. Boguslawski n, E. Briggs n, T. White n, M. Wensell n & J. Bernholc n

Sources: Crossref, NC State University Libraries
Added: August 31, 2020

1994 journal article

Negative-electron-affinity effects on the diamond (100) surface

Physical Review B, 50(8), 5803–5806.

By: J. van der Weide n, Z. Zhang n, P. Baumann n, M. Wensell n, J. Bernholc n & R. Nemanich n

UN Sustainable Development Goal Categories
Sources: Crossref, NC State University Libraries
Added: August 31, 2020

1994 journal article

Si diffusion in GaAs and Si-induced interdiffusion in GaAs/AlAs superlattices

Physical Review B, 49(4), 2985–2988.

By: B. Chen n, Q. Zhang n & J. Bernholc n

UN Sustainable Development Goal Categories
Sources: Crossref, NC State University Libraries
Added: August 31, 2020

1994 journal article

Structural defects and the shape of large fullerenes

Chemical Physics Letters, 219(5-6), 473–478.

By: C. Brabec n, A. Maiti n & J. Bernholc n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Crossref, NC State University Libraries
Added: August 31, 2020

1994 journal article

Structural transformations, reactions, and electronic properties of fullerenes, onions, and buckytubes

Computational Materials Science, 2(3-4), 547–556.

By: J. Bernholc n, C. Brabec n, A. Maiti n & J. Yi n

UN Sustainable Development Goal Categories
Sources: Crossref, NC State University Libraries
Added: August 31, 2020

1994 journal article

Structure of monatomic steps on the Si(001) surface

Physical Review Letters, 72(23), 3694–3697.

By: P. Bogusławski n, Q. Zhang n, Z. Zhang n & J. Bernholc n

UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities (OpenAlex)
Sources: Crossref, NC State University Libraries
Added: October 26, 2020

1993 journal article

AsGa-XI complexes as models for the EL2 center in GaAs

Physical Review B, 47(3), 1667–1670.

By: Q. Zhang n & J. Bernholc n

TL;DR: Large-scale electronic-structure calculations show that the binding energy of the As antisite-interstitial complexes is insufficient to account for the annealing properties of EL2, and the isolated AsG, remains the best candidate for the EL2 center. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Crossref, NC State University Libraries
Added: October 26, 2020

1993 journal article

Atomic structure and doping of microtubules

Physical Review B, 47(3), 1708–1711.

By: J. Yi n & J. Bernholc n

TL;DR: It is shown by direct calculations in large supercells that substitutional N and B dope microtubules n and p type, both are semiconductors with direct band gaps at the gamma point and along the Delta direction, respectively. (via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: September 1, 2020

1993 journal article

Impurity incorporation and doping of diamond

Physica B: Condensed Matter, 185(1-4), 144–149.

By: S. Kajihara n, A. Antonelli n & J. Bernholc n

UN Sustainable Development Goal Categories
Sources: Crossref, NC State University Libraries
Added: September 1, 2020

1993 journal article

Impurity-Enhanced Disordering in Supe