Works (229)

2020 journal article

Chirality-induced relaxor properties in ferroelectric polymers

Nature Materials, 6.

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

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, A. Puretzky, H. Wang, A. Mohsin, J. Huang, L. Liang, Y. Luo ...

Sources: Web Of Science, ORCID
Added: May 18, 2020

2019 journal article

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

Npj Computational Materials, 5(1).

By: Z. Xiao, C. Ma, W. Lu, J. Huang, L. Liang, K. Hong, A. Li, B. Sumpter, J. Bernholc

Source: ORCID
Added: September 7, 2019

2019 journal article

Direct writing of heterostructures in single atomically precise graphene nanoribbons

Physical Review Materials, 3(1).

By: C. Ma, Z. Xiao, J. Huang, L. Liang, W. Lu, K. Hong, B. Sumpter, J. Bernholc, A. Li

Sources: NC State University Libraries, ORCID, 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, A. Haibibu, W. Xu, Z. Han, W. Lu, J. Bernholc, Q. Wang

Sources: Web Of Science, ORCID, Crossref
Added: May 6, 2019

2019 journal article

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

Journal of Chemical Theory and Computation, 11.

By: J. Zhang, Y. Cheng, W. Lu, E. Briggs, A. Ramirez-Cuesta & J. Bernholc

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, W. Lu, J. Huang, K. Hong, J. Bernholc, A. Li

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.

By: Z. Xiao, C. Ma, J. Huang, L. Liang, W. Lu, K. Hong, B. Sumpter, A. Li, J. Bernholc

Sources: NC State University Libraries, ORCID, 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, W. Xu, W. Lu, J. Bernholc, Q. Wang

Sources: NC State University Libraries, ORCID, Crossref
Added: October 16, 2018

2018 journal article

Oxidization stability of atomically precise graphene nanoribbons

Physical Review Materials, 2(1).

By: C. Ma, Z. Xiao, A. Puretzky, A. Baddorf, W. Lu, K. Hong, J. Bernholc, A. Li

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

2018 report

Theoretical Investigations of Nano and Bio Structures

By: J. Bernholc

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, K. Nienaber, K. Summers, J. Cotelesage, J. Bernholc ...

Sources: NC State University Libraries, ORCID, 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, H. Zhang, L. Liang, J. Huang, W. Lu, B. Sumpter, K. Hong ...

Sources: Crossref, ORCID
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, L. Chen, J. Runt, Q. Zhang

Sources: NC State University Libraries, ORCID, 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, R. Dong, W. Lu, C. Iacob, J. Runt, J. Bernholc, Q. Zhang

Sources: Crossref, ORCID
Added: August 18, 2019

2017 journal article

Seamless Staircase Electrical Contact to Semiconducting Graphene Nanoribbons

Nano Letters, 17(10), 6241–6247.

By: C. Ma, L. Liang, Z. Xiao, A. Puretzky, K. Hong, W. Lu, V. Meunier, J. Bernholc, A. Li

Sources: NC State University Libraries, ORCID, 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, M. Hodak, W. Lu & J. Bernholc

Sources: NC State University Libraries, Crossref, ORCID
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, V. Ranjan, M. Buongiorno Nardelli & J. Bernholc

Sources: NC State University Libraries, Crossref, ORCID
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, M. Hodak, W. Lu & J. Bernholc

Sources: NC State University Libraries, Crossref, ORCID
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, V. Ranjan, M. Buongiorno Nardelli & J. Bernholc

Sources: NC State University Libraries, ORCID, 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, M. Hodak, W. Lu & J. Bernholc

Sources: Crossref, ORCID
Added: August 18, 2019

2015 journal article

Enzymatic Mechanism of Copper-Containing Nitrite Reductase

Biochemistry, 54(5), 1233–1242.

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

Sources: Crossref, ORCID
Added: August 18, 2019

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, M. Lin, S. Wu, Z. Cheng, Y. Hou, J. Bernholc, Q. Zhang

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

2013 journal article

Self-Organized and Cu-Coordinated Surface Linear Polymerization

Scientific Reports, 3(1).

By: Q. Li, J. Owens, C. Han, B. Sumpter, W. Lu, J. Bernholc, V. Meunier, P. Maksymovych ...

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

2012 journal article

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

Physical Review Letters, 108(8).

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

Sources: NC State University Libraries, Crossref, ORCID
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.

By: Q. Li, C. Han, M. Fuentes-Cabrera, H. Terrones, B. Sumpter, W. Lu, J. Bernholc, J. Yi ...

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

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.

By: Q. Li, C. Han, S. Horton, M. Fuentes-Cabrera, B. Sumpter, W. Lu, J. Bernholc, P. Maksymovych, M. Pan

Sources: NC State University Libraries, ORCID
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, J. Turnbull, W. Lu, P. Boguslawski & J. Bernholc

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

2011 journal article

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

Scientific Reports, 1(1).

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

Sources: NC State University Libraries, Crossref, ORCID
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 & Y. Kwon

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

2010 journal article

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

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

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

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

2010 journal article

Insights into prion protein function from atomistic simulations

Prion, 4(1), 13–19.

By: M. Hodak & J. Bernholc

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

2010 journal article

Negative differential resistance in C-60-based electronic devices

ACS Nano, 4(12), 7205–7210.

By: X. Zheng, W. Lu, T. Abtew, V. Meunier & J. Bernholc

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

2010 journal article

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

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

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

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

2010 conference paper

Properties of High-Performance Capacitor Materials and Nanoscale Electronic Devices

2010 DoD High Performance Computing Modernization Program Users Group Conference. Presented at the 2010 DoD High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC).

By: J. Bernholc, V. Ranjan, X. Zheng, J. Jiang, W. Lu, T. Abtew, P. Boguslawski, M. Nardelli ...

Event: 2010 DoD High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC)

Sources: Crossref, ORCID
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 & J. Bernholc

Sources: NC State University Libraries, Crossref, ORCID
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).

By: J. Bernholc, L. Yu, V. Ranjan, M. Nardelli, W. Lu, K. Saha, V. Meunier

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

Sources: Crossref, ORCID
Added: November 17, 2019

2009 journal article

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

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

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

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

2009 journal article

First-principles methodology for quantum transport in multiterminal junctions

Journal of Chemical Physics, 131(16).

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

Sources: NC State University Libraries, ORCID
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, R. Chisnell, W. Lu & J. Bernholc

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

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, W. Lu & J. Bernholc

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

2008 journal article

Edge States and Optical Transition Energies in Carbon Nanoribbons

Physical Review Letters, 101(24).

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

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

2008 journal article

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

Journal of Chemical Physics, 128(2).

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

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

2008 journal article

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

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

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

Source: Crossref
Added: March 8, 2020

2008 journal article

Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations

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

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

Sources: NC State University Libraries, ORCID
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, W. Lu & J. Bernholc

Sources: NC State University Libraries, Crossref, ORCID
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.

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

Event: 2008 DoD HPCMP Users Group Conference

Sources: Crossref, ORCID
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, M. Hodak & W. Lu

Sources: NC State University Libraries, Crossref, ORCID
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

Sources: Crossref, ORCID
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 journal article

Atomic scale design of nanostructures

Molecular Physics, 105(2-3), 147–156.

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

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

2007 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 76(8).

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

Sources: NC State University Libraries, ORCID
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, V. Rajan, F. Ribeiro, W. Lu, L. Yu & M. Nardelli

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

Sources: Crossref, ORCID
Added: November 17, 2019

2007 journal article

Phase Equilibria in High Energy Density PVDF-Based Polymers

Physical Review Letters, 99(4).

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

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

2006 journal article

Density functional theory studies of quantum transport in molecular systems

International Journal of Quantum Chemistry, 106(15), 3334–3342.

By: V. Meunier, W. Lu, B. Sumpter & J. Bernholc

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

2006 journal article

Interfacial Segregation and Electrodiffusion of Dopants inAlN/GaNSuperlattices

Physical Review Letters, 96(18).

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

Sources: NC State University Libraries, Crossref, ORCID
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, M. Nardelli, W. Lu, V. Ranjan, S. Wang & L. Yu

Event: 2006 HPCMP Users Group Conference

Sources: Crossref, ORCID
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, W. Lu & M. Nardelli

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

Sources: Crossref, ORCID
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

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

2006 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 74(19).

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

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

2005 journal article

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

Nano Letters, 5(5), 847–851.

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

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

2005 journal article

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

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

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

Sources: NC State University Libraries, ORCID
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.

By: V. Meunier, W. Lu, J. Bernholc & B. Sumpter

Sources: Crossref, ORCID
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(06-Apr), 359–362.

By: J. Yi & J. Bernholc

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

2005 journal article

Nonequilibrium Quantum Transport Properties of Organic Molecules on Silicon

Physical Review Letters, 95(20).

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

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

2005 journal article

Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding

Physical Review Letters, 94(3).

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

Sources: NC State University Libraries, Crossref, ORCID
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 & J. Bernholc

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

Sources: Crossref, ORCID
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, M. Nardelli & J. Bernholc

Sources: Crossref, ORCID
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, S. Wang, W. Lu, J. Bernholc

Sources: Crossref, ORCID
Added: March 8, 2020

2004 journal article

Atomic indium nanowires on Si(111): the (4x1)-(8x2) phase transition studied with reflectance anisotropy spectroscopy

Applied Surface Science, 234(37990), 302–306.

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

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

2004 journal article

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

Thin Solid Films, 455-56(2004 May 1), 764-.

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

Sources: NC State University Libraries, ORCID
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.

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

Event: Proceedings. Users Group Conference

Sources: Crossref, ORCID
Added: December 7, 2019

2004 journal article

Mn Interstitial Diffusion in(Ga,Mn)As

Physical Review Letters, 92(3).

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

Sources: NC State University Libraries, Crossref, ORCID
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), S4323–4334.

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

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

2004 journal article

Understanding and enhancing polarization in complex materials

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

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

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

2003 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 68(11).

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

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

2003 journal article

First-principle study of molecular springs under shear deformation

Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 107(9), 1377–1383.

By: H. Kang & J. Bernholc

Sources: NC State University Libraries, ORCID
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, J. Bernholc

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

2003 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 68(3).

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

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

2003 journal article

Response to “Comment on ‘Intrinsic electron transport properties of carbon nanotube Y junctions’ ” [Appl. Phys. Lett. 83, 1674 (2003)]

Applied Physics Letters, 83(8), 1676–1677.

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

Sources: Crossref, ORCID
Added: January 5, 2020

2003 journal article

Spontaneous polarization and piezoelectricity in boron nitride nanotubes

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

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

Sources: NC State University Libraries, ORCID
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, M. Buongiorno Nardelli, D. Orlikowski, C. Roland & Q. Zhao

Sources: Crossref, ORCID
Added: January 5, 2020

2002 journal article

Ab initio investigations of lithium diffusion in carbon nanotube systems

Physical Review Letters, 88(7), 075506–075501.

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

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

2002 journal article

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

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

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

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

2002 journal article

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

MRS Proceedings, 739.

By: V. Meunier, M. Buongiorno Nardelli, W. Shelton, C. Roland, J. Bernholc & T. Zacharia

Sources: Crossref, ORCID
Added: January 5, 2020

2002 journal article

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

Applied Surface Science, 190(1-4), 264–268.

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

Sources: NC State University Libraries, ORCID
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, J. Bernholc, T. Zacharia & J. Charlier

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

2002 journal article

Mechanical and electrical properties of nanotubes

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

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

2002 journal article

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

Surface Science, 507(2002 Jun 1), 406–410.

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

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

2002 journal article

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

Physical Review Letters, 88(16), 166101–166101.

By: P. Boguslawski & J. Bernholc

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

2002 journal article

Ultimate strength of carbon nanotubes: A theoretical study

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

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

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

2001 journal article

GaAs(001): Surface structure and optical properties

Physica Status Solidi. A, Applications and Materials Science, 188(4), 1401–1409.

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

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

2001 journal article

Li Uptake in Carbon Nanotube Systems: A First Principles Investigation

MRS Proceedings, 706.

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

Sources: Crossref, ORCID
Added: January 5, 2020

2001 journal article

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

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

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

Sources: NC State University Libraries, ORCID
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

Sources: Crossref, ORCID
Added: June 30, 2019

2001 journal article

Quantum Transport in Nanotube-Based Structures

MRS Proceedings, 706.

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

Sources: Crossref, ORCID
Added: January 5, 2020

2001 journal article

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

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

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

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

2001 journal article

Terrace and step contributions to the optical anisotropy of Si(001) surfaces - art. no. 045322

Physical Review. B, Condensed Matter and Materials Physics, 6304(4), 5322.

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

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

2000 journal article

(001) surfaces of GaP and InP: Structural motifs, electronic states and optical signatures

Applied Surface Science, 166(1-4), 179–184.

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

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

2000 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 61(10), 6720–6725.

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

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

2000 journal article

Angle resolved photoemission spectroscopy of the InP(001) surface

Applied Surface Science, 166(1-4), 224–230.

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

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

2000 article

Calculating buckyballs and nanotubes - Bernholc replies

Physics Today, Vol. 53, p. 77.

By: J. Bernholc

Sources: NC State University Libraries, ORCID
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.

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

2000 article

Materials science needs and is getting quantitative methods - Reply

Physics Today, Vol. 53, p. 76.

By: J. Bernholc

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

2000 journal article

Mechanical properties, defects and electronic behavior of carbon nanotubes

Carbon, 38(11-12), 1703–1711.

Sources: NC State University Libraries, ORCID
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, W. Schmidt, E. Briggs & J. Bernholc

Sources: Crossref, ORCID
Added: January 5, 2020

2000 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 61(11), 7604–7608.

By: W. Schmidt & J. Bernholc

Sources: NC State University Libraries, ORCID
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, Condensed Matter and Materials Physics, 61(16), 10820–10826.

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

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

2000 journal article

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

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

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

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

2000 journal article

Theoretical investigations of carbon nanotube growth

Molecular Simulation, 25(1-2), 1–12.

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

Sources: NC State University Libraries, ORCID
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, Condensed Matter and Materials Physics, 62(3), 1713–1722.

By: J. Fattebert & J. Bernholc

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

2000 journal article

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

Journal of Vacuum Science & Technology. B, Microelectronics and Nanometer Structures, 18(4), 2215–2223.

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

Sources: NC State University Libraries, ORCID
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, Condensed Matter and Materials Physics, 61(24), R16335–16338.

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

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

1999 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 60(4), 2488–2494.

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

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

1999 journal article

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

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

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

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

1999 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 59(7), 4813–4821.

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

Sources: NC State University Libraries, ORCID
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

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

1999 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 60(11), 8178–8184.

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

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

1999 journal article

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

Journal of Vacuum Science & Technology. B, Microelectronics and Nanometer Structures, 17(4), 1691–1696.

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

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

1999 journal article

Mechanical deformations and coherent transport in carbon nanotubes

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

By: M. Nardelli & J. Bernholc

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

1999 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 59(3), 1567–1570.

By: P. Boguslawski & J. Bernholc

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

1999 journal article

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

Surface Review and Letters, 6(6), 1159–1165.

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

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

1999 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 59(3), 2234–2239.

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

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

1999 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 59(15), 9771–9774.

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

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

1998 journal article

Brittle and ductile behavior in carbon nanotubes

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

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

Sources: NC State University Libraries, ORCID
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, E. Briggs & J. Bernholc

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

1998 journal article

Consistent methodology for calculating surface and interface energies

Physical Review. B, Condensed Matter and Materials Physics, 57(12), 7281–7291.

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

Sources: NC State University Libraries, ORCID
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, ORCID
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, C. Brabec, A. Maiti, C. Roland & J. Bernholc

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

1998 journal article

Mechanism of strain release in carbon nanotubes

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

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

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

1998 journal article

Theoretical bounds for multiwalled carbon nanotube growth

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

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

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

1998 journal article

Theory of growth and mechanical properties of nanotubes

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

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

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

1997 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 56(15), 9496–9505.

By: P. Boguslawski & J. Bernholc

Sources: NC State University Libraries, ORCID
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, M. Campbell, C. Brabec & J. Bernholc

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

1997 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 55(10), R6097–6100.

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

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

1997 journal article

Nanotubes

Current Opinion in Solid State and Materials Science, 2(6), 706–715.

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

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

1997 journal article

Polarization field effects on the electron-hole recombination dynamics in In0.2Ga0.8N/In1-xGaxN multiple quantum wells

Applied Physics Letters, 71(21), 3135–3137.

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

Sources: NC State University Libraries, ORCID
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.

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

1997 journal article

Strain effects on the interface properties of nitride semiconductors

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

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

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

1997 journal article

Theory of interfaces and surfaces in wide-gap nitrides

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

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

Sources: NC State University Libraries, ORCID
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, M. Buongiorno Nardelli & J. Bernholc

Sources: Crossref, ORCID
Added: February 10, 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, E. Briggs & J. Bernholc

Sources: Crossref, ORCID
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

Sources: Crossref, ORCID
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, C. Brabec & J. Bernholc

Sources: NC State University Libraries, ORCID
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, D. Sullivan & J. Bernholc

Sources: Crossref, ORCID
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, A. Maiti & J. Bernholc

Sources: NC State University Libraries, ORCID
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, C. Brabec & J. Bernholc

Sources: Crossref, ORCID
Added: February 10, 2020

1996 journal article

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

MRS Proceedings, 423.

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

Sources: Crossref, ORCID
Added: February 10, 2020

1996 journal article

Theory of Interfaces in Wide-Gap Nitrides

MRS Proceedings, 449.

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

Sources: Crossref, ORCID
Added: February 10, 2020

1995 journal article

(Negative) Electron Affinity of AlN and AlGaN Alloys

MRS Proceedings, 395.

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

Sources: Crossref, ORCID
Added: September 1, 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, C. Roland, P. Bogusławski & J. Bernholc

Sources: Crossref, ORCID
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, Q. Zhang, Z. Zhang, C. Roland & J. Bernholc

Sources: Crossref, ORCID
Added: February 10, 2020

1995 journal article

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

MRS Proceedings, 408.

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

Sources: Crossref, ORCID
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, Z. Zhang & J. Bernholc

Sources: Crossref, ORCID
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, A. Maiti, C. Roland & J. Bernholc

Sources: Crossref, ORCID
Added: August 31, 2020

1995 journal article

Large-scale electronic-structure calculations with multigrid acceleration

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

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

Sources: Crossref, ORCID
Added: September 1, 2020

1995 journal article

Native defects in gallium nitride

Physical Review. B, Condensed Matter and Materials Physics, 51(23), 17255–17258.

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

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

1995 journal article

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

MRS Proceedings, 399.

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

Sources: Crossref, ORCID
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, M. Wensell & J. Bernholc

Sources: Crossref, ORCID
Added: August 31, 2020

1995 journal article

Theory of carbon nanotube growth

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

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

Sources: Crossref, ORCID
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 ...

Sources: Crossref, ORCID
Added: October 26, 2020

1994 journal article

Growth Energetics of Carbon Nanotubes

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

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

Sources: Crossref, ORCID
Added: August 31, 2020

1994 journal article

Native Defects in Wurtzite GaN And AlN

MRS Proceedings, 339.

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

Sources: Crossref, ORCID
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, Z. Zhang, P. Baumann, M. Wensell, J. Bernholc & R. Nemanich

Sources: Crossref, ORCID
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, Q. Zhang & J. Bernholc

Sources: Crossref, ORCID
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, A. Maiti & J. Bernholc

Sources: Crossref, ORCID
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, C. Brabec, A. Maiti & J. Yi

Sources: Crossref, ORCID
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, Q. Zhang, Z. Zhang & J. Bernholc

Sources: Crossref, ORCID
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 & J. Bernholc

Sources: Crossref, ORCID
Added: October 26, 2020

1993 journal article

Atomic structure and doping of microtubules

Physical Review B, 47(3), 1708–1711.

By: J. Yi & J. Bernholc

Sources: Crossref, ORCID
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, A. Antonelli & J. Bernholc

Sources: Crossref, ORCID
Added: September 1, 2020

1993 journal article

Impurity-Enhanced Disordering in Superlattices

Materials Science Forum, 143-147, 593–598.

By: J. Bernholc, B. Chen, Q. Zhang, C. Wang & B. Yakobson

Sources: Crossref, ORCID
Added: October 26, 2020

1993 chapter

Quantum Molecular Dynamics Studies of the Structure and Dynamics of Metal Clusters

In P. J. Reynolds (Ed.), On Clusters and Clustering: From atoms to fractals (pp. 127–142).

By: J. Bernholc, D. Oh, D. Sullivan & J. Yi

Ed(s): P. Reynolds

Sources: Crossref, ORCID
Added: October 26, 2020

1993 journal article

Quantum molecular dynamics simulations of fullerenes and graphitic microtubules

Zeitschrift f�r Physik D Atoms, Molecules and Clusters, 26(1-4), 74–78.

By: J. Bernholc, J. Yi, Q. Zhang, C. Brabec, E. Anderson, B. Davidson, S. Kajihara

Sources: Crossref, ORCID
Added: August 31, 2020

1993 journal article

Reactivity, stability, and formation of fullerenes

Physical Review B, 48(8), 5724–5727.

By: J. Yi & J. Bernholc

Sources: Crossref, ORCID
Added: August 31, 2020

1993 conference paper

Reconstructions at Si- and C-Terminated Surfaces of 2H-SiC: an ab Initio Molecular Dynamics Study

MRS Proceedings, 327.

By: Y. Hwang, B. Chen, P. Boguslawski & J. Bernholc

Sources: Crossref, ORCID
Added: October 26, 2020

1993 journal article

Structure and energetics of single and multilayer fullerene cages

Physical Review Letters, 70(20), 3023–3026.

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

Sources: Crossref, ORCID
Added: August 31, 2020

1993 journal article

ZERO AND FINITE TEMPERATURE STUDY OF SINGLE FULLERENE CAGES AND CARBON “ONIONS” — GEOMETRY AND SHAPE

Modern Physics Letters B, 07(29n30), 1883–1895.

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

Sources: Crossref, ORCID
Added: August 31, 2020

1992 journal article

Atomic structure of Al-GaAs(110) interfaces

Physical Review Letters, 69(3), 486–489.

By: J. Yi & J. Bernholc

Sources: Crossref, ORCID
Added: September 1, 2020

1992 journal article

Defect States and Structural Disorder in a-Si.

MRS Proceedings, 258.

By: B. Davidson, G. Lucovsky & J. Bernholc

Sources: Crossref, ORCID
Added: August 31, 2020

1992 journal article

Isomerization of C60 fullerenes

The Journal of Chemical Physics, 96(11), 8634–8636.

By: J. Yi & J. Bernholc

Sources: Crossref, ORCID
Added: September 1, 2020

1992 journal article

Precursors toC60fullerene formation

Physical Review B, 46(11), 7326–7328.

By: C. Brabec, E. Anderson, B. Davidson, S. Kajihara, Q. Zhang, J. Bernholc, D. Tománek

Sources: Crossref, ORCID
Added: October 26, 2020

1992 chapter

Quantum Molecular Dynamics of Clusters

In Physics and Chemistry of Finite Systems: From Clusters to Crystals (pp. 287–297).

By: J. Bernholc, J. Yi, Q. Zhang, D. Sullivan, C. Brabec, S. Kajihara, E. Anderson, B. Davidson

Sources: Crossref, ORCID
Added: September 1, 2020

1992 journal article

Theory of Doping of Diamond

MRS Proceedings, 242.

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

Sources: Crossref, ORCID
Added: September 1, 2020

1992 journal article

Theory of Zn-Enhanced Disordering in GaAs/AlAs Superlattices

Materials Science Forum, 83-87, 1351–1356.

By: Q. Zhang, C. Wang & J. Bernholc

Sources: Crossref, ORCID
Added: October 26, 2020

1992 journal article

Theory of Zn-enhanced disordering in GaAs/AlAs superlattices

Physical Review Letters, 69(26), 3789–3792.

By: C. Wang, Q. Zhang & J. Bernholc

Sources: Crossref, ORCID
Added: August 31, 2020

1992 journal article

Theory of native defects, doping and diffusion in diamond and silicon carbide

Materials Science and Engineering: B, 11(1-4), 265–272.

By: J. Bernholc, S. Kajihara, C. Wang, A. Antonelli & R. Davis

Sources: Crossref, ORCID
Added: October 26, 2020

1991 journal article

Disappearance of grain boundaries in sintering

Applied Physics Letters, 58(6), 595–597.

By: R. Berry, J. Bernholc & P. Salamon

Sources: Crossref, ORCID
Added: August 31, 2020

1991 conference paper

Effect of the Local Disorder in a-Si on the Electronic Density of States at the Band Edges.

MRS Proceedings, 219.

By: B. Davidson, G. Lucovsky & J. Bernholc

Sources: Crossref, ORCID
Added: October 26, 2020

1991 journal article

Effect of the local disorder in a-Si on the electronic density of states near the band edges

Journal of Non-Crystalline Solids, 137-138, 307–310.

By: B. Davidson, G. Lucovsky & J. Bernholc

Sources: Crossref, ORCID
Added: September 1, 2020

1991 journal article

Nitrogen and potentialn-type dopants in diamond

Physical Review Letters, 66(15), 2010–2013.

By: S. Kajihara, A. Antonelli, J. Bernholc & R. Car

Sources: Crossref, ORCID
Added: November 17, 2019

1991 journal article

Shapes of wetted solids and sinters

Physical Review B, 43(10), 8113–8122.

By: P. Basa, J. Schön, R. Berry, J. Bernholc, J. Jellinek & P. Salamon

Sources: Crossref, ORCID
Added: October 26, 2020

1991 journal article

Simulated annealing strategies for molecular dynamics

Computer Physics Communications, 66(2-3), 177–180.

By: J. Yi, J. Bernholc & P. Salamon

Sources: Crossref, ORCID
Added: August 31, 2020

1991 journal article

Structural distortions in metal clusters

Physical Review Letters, 67(12), 1594–1597.

By: J. Yi, D. Oh & J. Bernholc

Sources: Crossref, ORCID
Added: August 31, 2020

1991 journal article

Structural transitions in metal clusters

Faraday Discussions, 92, 217.

By: J. Bernholc, J. Yi & D. Sullivan

Sources: Crossref, ORCID
Added: August 31, 2020

1991 journal article

Structure and dynamics of solid C60

Physical Review Letters, 66(20), 2633–2636.

By: Q. Zhang, J. Yi & J. Bernholc

Sources: Crossref, ORCID
Added: October 26, 2020

1990 journal article

A New Monte Carlo Simulation Technique for the Study of Epitaxial Crystal Growth

Molecular Simulation, 4(6), 361–369.

By: D. Faux, C. Hall & J. Bernholc

Sources: Crossref, ORCID
Added: August 31, 2020

1990 journal article

Computer simulation studies of the growth of strained layers by molecular-beam epitaxy

Physical Review B, 42(5), 2914–2922.

By: D. Faux, G. Gaynor, C. Carson, C. Hall & J. Bernholc

Sources: Crossref, ORCID
Added: August 31, 2020

1990 journal article

Efficient techniques for computer simulations of heteroepitaxial growth

Applied Physics Letters, 56(20), 1971–1973.

By: C. Carson, J. Bernholc, D. Faux & C. Hall

Sources: Crossref, ORCID
Added: August 31, 2020

1990 conference paper

Quantum Molecular Dynamics of Solid C60

MRS Proceedings, 206.

By: Q. Zhang, J. Yi & J. Bernholc

Sources: Crossref, ORCID
Added: October 26, 2020

1990 journal article

Structural transitions in aluminum clusters

Chemical Physics Letters, 174(5), 461–466.

By: J. Yi, D. Oh, J. Bernholc & R. Car

Sources: Crossref, ORCID
Added: August 31, 2020

1990 conference paper

Structure and Dynamics of Aluminum Clusters

MRS Proceedings, 206.

By: J. Bernholc, J. Yi, D. Oh & D. Sullivan

Sources: Crossref, ORCID
Added: October 26, 2020

1990 journal article

The wetted solid—A generalization of the Plateau problem and its implications for sintered materials

Journal of Mathematical Physics, 31(3), 610–615.

By: P. Salamon, J. Bernholc, R. Berry, M. Carrera‐Patiño & B. Andresen

Sources: Crossref, ORCID
Added: October 26, 2020

1989 chapter

Defect Abundances and Diffusion Mechanisms in Diamond, SiC, Si and Ge

In Atomistic Simulation of Materials (pp. 33–39).

By: J. Bernholc, A. Antonelli, C. Wang, R. Davis & S. Pantelides

Sources: Crossref, ORCID
Added: August 31, 2020

1989 conference paper

N-Type Doping and Diffusion of Impurities in Diamond

MRS Proceedings, 162.

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

Sources: Crossref, ORCID
Added: October 26, 2020

1989 journal article

Native Defects, Diffusion, Self-Compensation, and Boron Doping in Cubic Silicon Carbide

MRS Proceedings, 162.

By: C. Wang, J. Bemholc & R. Davis

Sources: Crossref, ORCID
Added: October 26, 2020

1989 journal article

Pressure effects on self-diffusion in silicon

Physical Review B, 40(15), 10643–10646.

By: A. Antonelli & J. Bernholc

Sources: Crossref, ORCID
Added: August 31, 2020

1989 journal article

Structural and electronic properties of arsenic chalcogenide molecules

Physical Review B, 39(15), 10831–10838.

By: D. Babić, S. Rabii & J. Bernholc

Sources: Crossref, ORCID
Added: August 31, 2020

1989 journal article

The shapes of first‐stage sinters

Journal of Applied Physics, 65(8), 3219–3225.

By: F. Amar, J. Bernholc, R. Berry, J. Jellinek & P. Salamon

Sources: Crossref, ORCID
Added: August 31, 2020

1988 journal article

Formation energies, abundances, and the electronic structure of native defects in cubic SiC

Physical Review B, 38(17), 12752–12755.

By: C. Wang, J. Bernholc & R. Davis

Sources: Crossref, ORCID
Added: August 31, 2020

1988 journal article

Mechanism of self-diffusion in diamond

Physical Review Letters, 61(23), 2689–2692.

By: J. Bernholc, A. Antonelli, T. Del Sole, Y. Bar-Yam & S. Pantelides

Sources: Crossref, ORCID
Added: August 31, 2020

1987 journal article

Intrinsic localized defect states in a-Se associated with dihedral angle distortions

Journal of Non-Crystalline Solids, 97-98, 1171–1174.

By: C. Wong, G. Lucovsky & J. Bernholc

Sources: Crossref, ORCID
Added: August 31, 2020

1986 journal article

Kinetics of aggregation of carbon clusters

Physical Review B, 33(10), 7395–7398.

By: J. Bernholc & J. Phillips

Sources: Crossref, ORCID
Added: August 31, 2020

1986 journal article

Kinetics of cluster formation in the laser vaporization source: Carbon clusters

The Journal of Chemical Physics, 85(6), 3258–3267.

By: J. Bernholc & J. Phillips

Sources: Crossref, ORCID
Added: August 31, 2020

1985 journal article

Modeling of defects in amorphous semiconductors: Threefold coordination in a-Si:H

Journal of Non-Crystalline Solids, 75(1-3), 305–310.

By: J. Bernholc

Sources: Crossref, ORCID
Added: August 31, 2020

1984 journal article

Electronic structure and identification of deep defects in GaP

Physical Review B, 29(6), 3269–3282.

By: M. Scheffler, J. Bernholc, N. Lipari & S. Pantelides

Sources: Crossref, ORCID
Added: August 31, 2020

1983 journal article

Localized states and the electronic properties of a hydrogenated defect in amorphous silicon

Physical Review B, 28(6), 3246–3257.

By: D. DiVincenzo, J. Bernholc & M. Brodsky

Sources: Crossref, ORCID
Added: August 31, 2020

1981 conference paper

Hole conductivity through neighboring Si-H bonds in hydrogenated silicon

AIP Conference Proceedings. Presented at the AIP Conference Proceedings Volume 73.

By: D. DiVincenzo, J. Bernholc, M. Brodsky, N. Lipari & S. Pantelides

Event: AIP Conference Proceedings Volume 73

Sources: Crossref, ORCID
Added: August 31, 2020

1981 journal article

THE ELECTRONIC STRUCTURE OF A MODEL DEFECT IN HYDROGENATED AMORPHOUS SILICON

Le Journal De Physique Colloques, 42(C4), C4–137-C4–140.

By: D. DiVincenzo, J. Bernholc & M. Brodsky

Sources: Crossref, ORCID
Added: August 31, 2020

1980 journal article

Scattering-theoretic method for defects in semiconductors. II. Self-consistent formulation and application to the vacancy in silicon

Physical Review B, 21(8), 3545–3562.

By: J. Bernholc, N. Lipari & S. Pantelides

Sources: Crossref, ORCID
Added: August 31, 2020

1979 journal article

Electronic Structure of the Jahn-Teller Distorted Vacancy in Silicon

Physical Review Letters, 43(18), 1354–1357.

By: N. Lipari, J. Bernholc & S. Pantelides

Sources: Crossref, ORCID
Added: August 31, 2020

1978 journal article

Scattering-theoretic method for defects in semiconductors. I. Tight-binding description of vacancies in Si, Ge, and GaAs

Physical Review B, 18(4), 1780–1789.

By: J. Bernholc & S. Pantelides

Sources: Crossref, ORCID
Added: August 31, 2020

1978 journal article

Self-Consistent Method for Point Defects in Semiconductors: Application to the Vacancy in Silicon

Physical Review Letters, 41(13), 895–899.

By: J. Bernholc, N. Lipari & S. Pantelides

Sources: Crossref, ORCID
Added: August 31, 2020

1977 journal article

Theory of binding energies of acceptors in semiconductors

Physical Review B, 15(10), 4935–4947.

By: J. Bernholc & S. Pantelides

Sources: Crossref, ORCID
Added: August 31, 2020

Employment

2002 - present

ORISE Researcher at ORNL Oak Ridge, TN, US
Distinguished Visiting Scientist HERE

2000 - present

North Carolina State University Raleigh, NC, US
Drexel Professor Physics

Education

1973 - 1977

Lunds Universitet Lund, SE
Ph.D. Physics

1970 - 1973

Lunds Universitet Lund, SE
BS Physics, Mathematics