J. Bernholc

J. Bernholc, P. Bogusławski, 1998, Semiconducting and Insulating Materials 1998. Proceedings of the 10th Conference on Semiconducting and Insulating Materials (SIMC-X) (Cat. No.98CH36159).

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

Marco Buongiorno Nardelli, Jean-Christophe Charlier, Thomas Zacharia, 2003 .

Ultimate strength of carbon nanotubes: A theoretical study

M. Nardelli, J. Bernholc, Qingzhong Zhao, 2002 .

Amphoteric properties of substitutional carbon impurity in GaN and AlN

J. Bernholc, E. Briggs, P. Bogusl, 1996 .

Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations

Wenchang Lu, Jerry Bernholc, M. Buongiorno Nardelli, 2008 .

Mechanical Properties and Electronic Transport in Carbon Nanotubes

J. Fattebert, M. Nardelli, C. Roland, 2002 .

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

M. Buongiorno Nardelli, J. Bernholc, Q. Zhao, 2005, Nano letters.

Li Uptake in Carbon Nanotube Systems: A First Principles Investigation

C. Roland, J. Bernholc, V. Meunier, 2001 .

Green's function scattering‐theoretic methods for point defects, surfaces, and interfaces in solids

N. O. Lipari, J. Bernholc, S. Pantelides, 2009 .

The electronic structure of deep SP-bonded acceptor impurities in semiconductors

N. O. Lipari, J. Bernholc, A. Baldereschi, 1981 .

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

J. Bernholc, S. Pantelides, 1978 .

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

J. Bernholc, Gunn Kim, Young-Kyun Kwon, 2010, 1010.0785.

Local Spin-Density Description of Multiple Metal-Metal Bonding: Mo 2 and Cr 2

J. Bernholc, N. Holzwarth, 1983 .

Charge transport in DNA nanowires connected to carbon nanotubes

J. Bernholc, M. Hodak, Wenchang Lu, 2015 .

THEORY OF SURFACE MORPHOLOGY OF WURTZITE GAN (0001) SURFACES

M. Nardelli, J. Bernholc, K. Rapcewicz, 1997 .

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

J. Bernholc, P. Bogusławski, 2002, Physical review letters.

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

J. Bernholc, J. Runt, Q. Zhang, 2017, Nanoscale.

Structural defects and the shape of large fullerenes

C. Brabec, J. Bernholc, A. Maiti, 1994 .

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

M. Nardelli, C. Roland, J. Bernholc, 2000 .

Mn interstitial diffusion in (ga,mn)as.

M. Buongiorno Nardelli, M. Nardelli, J. Bernholc, 2003, Physical review letters.

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

J. Bernholc, Qiming Zhang, Rui Dong, 2015 .

Broensted acid sites in transition metal oxide catalysts: modeling of structure, acid strengths, and support effects

J. Bernholc, S. Soled, L. Murrell, 1987 .

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

N. O. Lipari, J. Bernholc, S. Pantelides, 1980 .

Clusters and cluster-assembled materials

J. Bernholc, 1991 .

Negative) Electron Affinity of AlN and AlGaN Alloys

J. Bernholc, R. Davis, R. Nemanich, 1995 .

Functional implications of multistage copper binding to the prion protein

J. Bernholc, M. Hodak, Wenchang Lu, 2009, Proceedings of the National Academy of Sciences.

Local density pseudopotential calculations for molecules: O2 and Mo2O2S2(S2)2−2

J. Bernholc, N. Holzwarth, 1984 .

Multiscale Simulations of Quantum Structures

M. Nardelli, J. Bernholc, W. Lu, 2006, 2005 Users Group Conference (DOD-UGC'05).

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

B. Andresen, P. Salamon, R. Berry, 1990 .

Electronic structure and identification of deep defects in GaP

N. O. Lipari, M. Scheffler, J. Bernholc, 1984 .

Atomistic simulations of aromatic polyurea and polyamide for capacitive energy storage

M. Nardelli, J. Bernholc, Rui Dong, 2015 .

Mechanical properties, defects and electronic behavior of carbon nanotubes

J. Fattebert, M. Nardelli, C. Roland, 2000 .

Structural Insight in the Interfacial Effect in Ferroelectric Polymer Nanocomposites

Yao Zhou, J. Bernholc, Wenchang Lu, 2020, Advanced materials.

CONSISTENT METHODOLOGY FOR CALCULATING SURFACE AND INTERFACE ENERGIES

Boris I. Yakobson, Jerry Bernholc, Bin Chen, 1998 .

Disappearance of grain boundaries in sintering

P. Salamon, J. Bernholc, Florence Berry, 1991 .

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

C. Hall, J. Bernholc, D. Faux, 1990 .

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

N. O. Lipari, J. Bernholc, S. Pantelides, 1978 .

KINETICS OF METAL-CATALYZED GROWTH OF SINGLE-WALLED CARBON NANOTUBES

A. Maiti, C. Brabec, J. Bernholc, 1997 .

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

J. C. Phillips, J. Bernholc, 1986 .

Hydrogenation effect on the structural transition of C60

J. Bernholc, J. Yi, 2005 .

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

Brian F. Donovan, J. Bernholc, E. Gomez, 2021, Matter.

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

M. Nardelli, J. Bernholc, V. Ranjan, 2012, Physical review letters.

Phase equilibria in high energy density PVDF-based polymers.

M. Nardelli, J. Bernholc, V. Ranjan, 2007, Physical review letters.

Properties of wurtzite w-MnN and of w-MnN inclusions in "Ga,Mn…N

J. Bernholc, P. Bogusławski, 2006 .

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

Miroslav Hodak, Wenchang Lu, J. Bernholc, 2008, The Journal of chemical physics.

Supramolecular self-assembly of π-conjugated hydrocarbons via 2D cooperative CH/π interaction.

Miguel Fuentes-Cabrera, Minghu Pan, Wenchang Lu, 2012, ACS nano.

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

Wenchang Lu, Jerry Bernholc, Wolf Gero Schmidt, 2003 .

The shapes of first‐stage sinters

P. Salamon, R. Berry, J. Bernholc, 1989 .

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

J. Bernholc, R. Davis, A. Antonelli, 1992 .

Interfacial segregation and electro-diffusion of dopants in superlattices.

J. Bernholc, P. Bogusławski, N. G. Szwacki, 2006, Physical review letters.

Edge states and optical transition energies in carbon nanoribbons.

J. Bernholc, J. Jiang, W. Lu, 2008, Physical review letters.

Theory of nitrogen doping of carbon nanoribbons: edge effects.

J. Bernholc, Wenchang Lu, Jie Jiang, 2012, The Journal of chemical physics.

Intrinsic electron transport properties of carbon nanotube Y-junctions

J. Charlier, M. Nardelli, J. Bernholc, 2002 .

Oxidization stability of atomically precise graphene nanoribbons

J. Bernholc, Wenchang Lu, A. Baddorf, 2018 .

Seamless Staircase Electrical Contact to Semiconducting Graphene Nanoribbons.

J. Bernholc, Wenchang Lu, V. Meunier, 2017, Nano letters.

Theory of binding energies of acceptors in semiconductors

J. Bernholc, S. Pantelides, 1977 .

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

M. Buongiorno Nardelli, M. Nardelli, J. Bernholc, 2008, The Journal of chemical physics.

Quantum Transport in Nanotube-Based Structures

J. Fattebert, M. Nardelli, J. Bernholc, 2001 .

Angle Resolved Photoemission Spectroscopy of the InP(001) surface

W. Schmidt, W. Richter, N. Esser, 2000 .

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

F. Bechstedt, W. Schmidt, W. Richter, 1999 .

Mechanical deformations and coherent transport in carbon nanotubes

Marco Buongiorno Nardelli, Jerry Bernholc, M. Nardelli, 1999 .

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

J. Bernholc, C. Bungaro, K. Rapcewicz, 1999 .

Theory of interfaces and surfaces in wide-gap nitrides

M. Nardelli, J. Bernholc, K. Rapcewicz, 1997 .

Strain effects on the interface properties of nitride semiconductors

M. Nardelli, J. Bernholc, K. Rapcewicz, 1997 .

Lip-Lip Interactions and the Growth of Multiwalled Carbon Nanotubes

A. Maiti, C. Brabec, M. Nardelli, 1998 .

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

J. Bernholc, Wenchang Lu, V. Meunier, 2010 .

First-principles methodology for quantum transport in multiterminal junctions.

J. Bernholc, Wenchang Lu, V. Meunier, 2008, The Journal of chemical physics.

Ab initio investigations of lithium diffusion in carbon nanotube systems.

Christopher Roland, Jerry Bernholc, Vincent Meunier, 2002, Physical review letters.

Ferroelectric polymers exhibiting behaviour reminiscent of a morphotropic phase boundary

J. Bernholc, Wenchang Lu, Yang Liu, 2018, Nature.

Simulated annealing strategies for molecular dynamics

P. Salamon, J. Bernholc, J. Yi, 1991 .

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

M. Nardelli, J. Bernholc, S. Nakhmanson, 2005 .

Real-space multigrid methods for large-scale electronic structure problems

Christopher Roland, Jerry Bernholc, D. J. Sullivan, 1997 .

Direct writing of heterostructures in single atomically precise graphene nanoribbons

B. Sumpter, J. Bernholc, Wenchang Lu, 2018, Physical Review Materials.

Controllable conversion of quasi-freestanding polymer chains to graphene nanoribbons

B. Sumpter, J. Bernholc, Wenchang Lu, 2017, Nature Communications.

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

Jerry Bernholc, Piotr Boguslawski, J. Bernholc, 1997 .

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

J. Bernholc, J. Bernholc, Wenchang Lu, 2017 .

Nonequilibrium quantum transport properties of organic molecules on silicon.

Wenchang Lu, Vincent Meunier, J. Bernholc, 2005, Physical review letters.

Negative differential resistance in C60-based electronic devices.

J. Bernholc, Wenchang Lu, V. Meunier, 2010, ACS nano.

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

Friedhelm Bechstedt, Wenchang Lu, Jerry Bernholc, 2004 .

GaAs(001): Surface Structure and Optical Properties

F. Bechstedt, W. Schmidt, W. Richter, 2001 .

Understanding reflectance anisotropy: Surface-state signatures and bulk-related features in the optical spectrum of InP ( 001 ) ( 2 × 4 )

F. Bechstedt, W. Schmidt, W. Richter, 2000 .

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

F. Bechstedt, W. Schmidt, N. Esser, 2004 .

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

Friedhelm Bechstedt, Jerry Bernholc, Wolf Gero Schmidt, 2000 .

SELF-ENERGY EFFECTS IN THE OPTICAL ANISOTROPY OF GaP(001)

J. Fattebert, F. Bechstedt, W. Schmidt, 1999 .

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

F. Bechstedt, W. Schmidt, J. Bernholc, 2002 .

Identification and properties of native defects in GaP

N. O. Lipari, M. Scheffler, J. Bernholc, 1981 .

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

F. Bechstedt, W. Schmidt, J. Bernholc, 2002 .

GaAs(0 0 1) surface reconstructions: geometries, chemical bonding and optical properties

F. Bechstedt, W. Schmidt, J. Bernholc, 2002 .

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

F. Bechstedt, W. Schmidt, J. Bernholc, 2000 .

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

C. Brabec, J. Bernholc, J. Yi, 1994 .

Electronic Structure of the Jahn-Teller Distorted Vacancy in Silicon

J. Bernholc, S. Pantelides, N. O. Lipari, 1979 .

Electronic structure of deep sp-bonded impurities in silicon

N. O. Lipari, M. Scheffler, J. Bernholc, 1982 .

Chemical Trends in Impurity Incorporation into Si(100)

J. Bernholc, E. Briggs, M. Ramamoorthy, 1998 .

Ab Initio Simulations of the Si (100) Surface: Steps and Melting

C. Roland, J. Bernholc, Z. Zhang, 2002 .

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

C. Roland, J. Bernholc, Z. Zhang, 1995 .

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

C. Roland, J. Bernholc, G. Gilmer, 1995 .

Efficient techniques for computer simulations of heteroepitaxial growth

C. Hall, J. Bernholc, D. Faux, 1990 .

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

Wenbin Lu, Jerry Bernholc, Wolf Gero Schmidt, 2004 .

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

Friedhelm Bechstedt, Jerry Bernholc, Wolf Gero Schmidt, 2001 .

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

W. Schmidt, J. Bernholc, 2000 .

( 2 × 4 ) GaP(001) surface: Atomic structure and optical anisotropy

W. Schmidt, W. Richter, N. Esser, 1999 .

CHEMICAL AND STRAIN EFFECTS ON BORON-DOPED SI(100)

J. Bernholc, E. Briggs, M. Ramamoorthy, 1999 .

Theory of growth and mechanical properties of nanotubes

J. Bernholc, A. Maiti, C. Brabec, 1998 .

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

M. Nardelli, J. Bernholc, S. Nakhmanson, 2010, Acta crystallographica. Section A, Foundations of crystallography.

Chirality-induced relaxor properties in ferroelectric polymers

J. Bernholc, Wenchang Lu, Zhubing Han, 2020, Nature Materials.

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

C. Brabec, J. Bernholc, B. Yakobson, 1996 .

Structural transitions in metal clusters

Jerry Bernholc, D. J. Sullivan, Jae-Yel Yi, 1991 .

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

C. Wong, J. Bernholc, G. Lucovsky, 1987 .

Optical absorption of water: coulomb effects versus hydrogen bonding.

M. Preuss, F. Bechstedt, W. Schmidt, 2005, Physical review letters.

Structural transitions in aluminum clusters

R. Car, J. Bernholc, J. Yi, 1990 .

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

J. Bernholc, 1985 .

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

M. Nardelli, C. Roland, J. Bernholc, 2002 .

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

C. T. Kelley, E. L. Briggs, J. Bernholc, 2015, 1502.07806.

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

C. Brabec, J. Bernholc, D. Sullivan, 1995 .

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

M. Nardelli, C. Roland, J. Bernholc, 2002 .

Structural and electronic properties of carbon nanotube tapers

M. Nardelli, C. Roland, J. Bernholc, 2001 .

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

J. Bernholc, M. Hodak, Wenchang Lu, 2016 .

Ad-dimers on Strained Carbon Nanotubes: A New Route for Quantum Dot Formation?

Marco Buongiorno Nardelli, Christopher Roland, Jerry Bernholc, 1999 .

N-Type Doping and Diffusion of Impurities in Diamond

J. Bernholc, A. Antonelli, S. Kajihara, 1989 .

Impurity incorporation and doping of diamond

J. Bernholc, A. Antonelli, S. Kajihara, 1993 .

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

Marco Buongiorno Nardelli, Jean-Luc Fattebert, Jerry Bernholc, 2001 .

Theoretical bounds for multiwalled carbon nanotube growth

M. Nardelli, C. Roland, J. Bernholc, 1998 .

Theory of Doping of Diamond

J. Bernholc, A. Antonelli, S. Kajihara, 1992 .

Density functional theory studies of quantum transport in molecular systems

B. Sumpter, J. Bernholc, Wenchang Lu, 2006 .

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

C. Brabec, J. Bernholc, A. Maiti, 1993 .

Mesh independence of the generalized Davidson algorithm

Carl Tim Kelley, Lin Lin, Jerzy Bernholc, 2020, J. Comput. Phys..

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

J. Bernholc, Wenchang Lu, Yang Liu, 2019, The Journal of Physical Chemistry C.

Theoretical Approach to Polarization Effects in Semiconductors

J. Bernholc, P. Bogusławski, 2008 .

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

M. Nardelli, C. Roland, J. Bernholc, 2002 .

Understanding and enhancing polarization in complex materials

M. Nardelli, J. Bernholc, V. Meunier, 2004, Computing in Science & Engineering.

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

J. Bernholc, Wenchang Lu, Jingsong Huang, 2019, Chemical communications.

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

Sullivan, Briggs, J. Bernholc, 1996, Physical review. B, Condensed matter.

Large-scale electronic-structure calculations with multigrid acceleration.

Sullivan, Briggs, J. Bernholc, 1995, Physical review. B, Condensed matter.

Native Defects in Wurtzite GaN And AlN

J. Bernholc, P. Bogusławski, E. Briggs, 1994 .

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

Zhang, Baumann, J. Bernholc, 1994, Physical review. B, Condensed matter.

Nanomechanics of carbon tubes: Instabilities beyond linear response.

J. Bernholc, Yakobson, B. Yakobson, 1996, Physical review letters.

Mechanisms of NH 3 and NO 2 detection in carbon-nanotube-based sensors : An ab initio investigation

J. Bernholc, M. Hodak, Wenchang Lu, 2016 .

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

Marco Buongiorno Nardelli, Jerry Bernholc, Krzysztof Rapcewicz, 1997 .

Theoretical Investigations of Carbon Nanotube Growth

A. Maiti, C. Brabec, M. Nardelli, 2000 .

Multigrid Methods in Electronic Structure Calculations

J. Bernholc, D. Sullivan, E. Briggs, 1996, mtrl-th/9606002.

Ferroelectric polymers exhibiting behaviour reminiscent of a morphotropic phase boundary

Yang Liu, J. Bernholc, J. Bernholc, 2018, Nature.

Quantum-interference-controlled three-terminal molecular transistors based on a single ring-shaped molecule connected to graphene nanoribbon electrodes.

J. Bernholc, Wenchang Lu, V. Meunier, 2010, Physical review letters.

Theory of carbon nanotube growth.

A. Maiti, C. Roland, J. Bernholc, 1995, Physical review. B, Condensed matter.

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

J. Bernholc, M. Hodak, Wenchang Lu, 2008, The Journal of chemical physics.

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

J. Bernholc, R. Davis, S. Pantelides, 1989 .

Pressure and Strain Effects on Diffusion

J. Bernholc, A. Antonelli, 1989 .

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

M. Nardelli, J. Bernholc, Rui Dong, 2016 .

Growth energetics of carbon nanotubes.

Roland, C. Roland, J. Bernholc, 1994, Physical review letters.