Publications A. Books edited 1. "Impurities,
Defects and Diffusion in Semiconductors: Bulk and Layered Structures,"
edited by D. J. Wolford, J. Bernholc, and E. E. Haller, MRS Symposium
Proceedings, vol. 163 (1990). 2. "Clusters
and Cluster-Assembled Materials," edited by R. S. Averback, J. Bernholc,
and D. L. Nelson, MRS Symposium Proceedings, vol 206 (1991). 3. "Multiscale
Computational Methods in Chemistry and Physics," edited by A. Brandt, J.
Bernholc and K. Binder, NATO Science Series Vol. 177: Series III Computer and
Systems Sciences, IOS Press, Amsterdam (2001). B. Review articles and book chapters 1. "Nanotubes,"
J. Bernholc, C. Roland, and B. I. Yakobson, Current Opinion in Solid State
and Mat. Sci., 2, 706 (1997). 2. "Theory
of Growth and Mechanical Properties of Nanotubes," J. Bernholc, C.
Brabec, M. Buongiorno Nardelli, A. Maiti, C. Roland, and B. I. Yakobson,
Applied Physics A 67, 39 (1998). 3. "Computational
materials science: the era of applied quantum mechanics," J. Bernholc,
Physics Today, vol. 52, September p. 30 (1999); Japanese translation
published in the magazine of Japanese Physical Society "Parity,"
vol. 15, July p. 4 (2000). 4. "Large-Scale Applications of
Real-Space Multigrid Methods to Surfaces, Nanotubes, and Quantum
Transport," J. Bernholc, E. L. Briggs, C. Bungaro, M. Buongiorno
Nardelli, J.-L. Fattebert, K. Rapcewicz, C. Roland, W. G. Schmidt and Q.
Zhao, in "Atomistic Modeling of Materials Properties and
Phenomena," edited by P. Deak, M. Pederson,
and T. Frauenheim, Wiley-VCH (2000); Physica Status Solidi B 217, 685 (2000). 5. "Point
defects and impurities in SiC and group III-nitrides," P. Boguslawski
and J. Bernholc, Encyclopedia of Materials: Science and Technology, Elsevier
(2001). 6. "Atomic
transformations, strength, plasticity and electron transport in strained
carbon nanotubes," J. Bernholc, M. Buongiorno Nardelli, D. Orlikowski,
C. Roland and Q. Zhao, in "Fiber Fracture," edited by M. Elices, Elsevier, p. 357 (2002). 7. "Large-scale,
multilevel solutions of Kohn-Sham equations: methodology and
applications," J. Bernholc, E. L. Briggs, M. Buongiorno Nardelli, J.-L.
Fattebert, M. Ramamoorthy, W. G. Schmidt and D. J. Sullivan, in
"Multiscale Computational Methods in Chemistry and Physics," edited
by A. Brandt, J. Bernholc and K. Binder, NATO Science Series Vol. 177: Series
III Computer and Systems Sciences, IOS Press, Amsterdam (2001). 8. "Mechanical and Electrical Properties of Nanotubes," J.
Bernholc, D. Brenner, M. Buongiorno Nardelli, V. Meunier, and C. Roland,
Annual Rev. Mat. Sci. 32, 347-75 (2002). 9. "Understanding
and enhancing polarization in complex materials," J. Bernholc, S. M.
Nakhmanson, M. Buongiorno Nardelli, and V. Meunier, Computing in Science and
Engineering (CISE) November/December 2004, p. 12. 10. "Theoretical approach to
polarization effects in semiconductors," P. Boguslawski and J. Bernholc,
in "Polarization Effects in Semiconductors: From Ab Initio Theory to
Device Application," edited by C. Wood and D. Jena, p. 1, Springer
(2007). C. Refereed Articles 1.
"Theory of Photoionization Cross Sections of Impurities in
Semiconductors," S. T. Pantelides and J. Bernholc, Proc. Intern. Conf.
On Radiation Effects in Semiconductors, Dubrovnik, Yugoslavia, ed. by N.B. Urli and J.W. Corbett (Institute of Physics Conf. Ser.
No. 2.
"Theory of Binding Energies of Acceptors in
Semiconductors," J. Bernholc and S. T. Pantelides, Phys. Rev. B 3.
"Scattering-Theoretic Method for Defects in Semiconductors:
I. Tight-Binding Description of Vacancies in Si, Ge and GaAs," J.
Bernholc and S. T. Pantelides, Phys. Rev. B 4.
"Green's-Function Scattering-Theoretic Methods for Point
Defects, Surfaces and Interfaces in Solids," S.T. Pantelides, J.
Bernholc, J. Pollmann, and N. O. Lipari, Int. J. Quantum Chem., Chem.
Symposium 5.
"Self-Consistent Method for Point Defects in Semiconductors
- Application to the Vacancy in Silicon," J. Bernholc, N. O. Lipari and
S.T. Pantelides, Phys. Rev. Lett. 6.
"The Electronic Structure of Point Defects in Semiconductors
- A Self-Consistent Scattering-Theoretic Approach," J. Bernholc, S. T.
Pantelides and N. O. Lipari, Proc. 14th Intern. Conf. on the Phys. of
Semiconductors, Inst. Phys. Conf. Ser. No. 7.
"The Electronic Structure of the Jahn-Teller Distorted
Vacancy in Silicon," N.O. Lipari, J. Bernholc, and S.T. Pantelides,
Phys. Rev. Lett. 8.
"Scattering-Theoretic Method for Defects in Semiconductors:
II. Self-Consistent Formulation and Application to the Vacancy in
Silicon," J. Bernholc, N.O. Lipari and S.T. Pantelides, Phys. Rev. B 9.
"Effective-Mass Nature of Deep-Level Point Defects in
Semiconductors," S.T. Pantelides, N.O. Lipari and J. Bernholc, Solid
State Comm. 10.
"The Electronic Structure of Deep Acceptors in
Semiconductors," J. Bernholc, N.O. Lipari, S.T. Pantelides and A.
Baldereschi, Solid State Comm. 11.
"Theory of Deep Impurities and Defects in
Semiconductors," S.T. Pantelides, J. Bernholc and N.O. Lipari, Proc. of
the 15th International Conference on the Physics of Semiconductors, J. Phys.
Soc. Japan 12.
"Theory of Point Defects and Deep Impurities in
Semiconductors," J. Bernholc, N.O. Lipari, S.T. Pantelides and M.
Scheffler, Proc. 11th International Conference on Defects and Radiation
Effects in Semiconductors, Inst. Phys. Conf. Ser. No 13.
"Hole Conductivity Through Neighboring Si-H Bonds in
Hydrogenated Silicon," in 14.
"Identification and Properties of Native Defects in
GaP," M. Scheffler, S.T. Pantelides, N.O. Lipari and J. Bernholc, Phys.
Rev. Lett. 15.
"The Electronic Structure of a Model Defect in Hydrogenated
Amorphous Silicon," D.P. DiVincenzo, J.Bernholc
and M.H. Brodsky, Proceedings of the 9th International Conference on
Amorphous and Liquid Semiconductors, J. de Physique 16.
"Electronic Structure of Deep, sp-Bonded Substitutional
Impurities in Silicon," J. Bernholc, N.O. Lipari, S.T. Pantelides and M.
Scheffler, Phys. Rev. B 17.
"Local Spin Density Description of Multiple Metal-Metal
Bonding: Mo 18.
"Localized States and the Electronic Properties of a
Hydrogenated Defect in Amorphous Silicon," D.P. DiVincenzo, J. Bernholc
and M.H. Brodsky, Phys. Rev. B 19.
"Electronic Structure and Identification of Deep Defects in
GaP," M. Scheffler, J.Bernholc, N.O. Lipari
and S.T. Pantelides, Phys. Rev. B. 20.
"Local Density Pseudopotential Calculations for Molecules: O 21.
"The Electronic Structure of MoS 22.
"Impurity Induced States in Amorphous Hydrogenated
Silicon," J. Bernholc, J. Electr. Mat. 23.
"Modeling of Defects in Amorphous Semiconductors: Threefold
Coordination in a-Si:H," J. Bernholc, J.
Non-Cryst. Solids 24.
"Kinetics of Aggregation of Carbon Clusters," J.
Bernholc and J. C. Phillips, Rapid Communications, Phys. Rev. B 25.
"Kinetics of Cluster Formation in the Laser Vaporization
Source: Carbon Clusters," J. Bernholc and J.C. Phillips, J. Chem. Phys. 26.
"Comparison of the Electronic Properties of Mo 27.
"The Electronic Structures of Cluster Compounds MoS 28.
"Bronsted Acid Sites in Transition Metal Oxide Catalysts:
Modeling of Structure, Acid Strengths and Support Effects," J. Bernholc
and J.A. Horsley, J. Phys. Chem. 29.
"Microclusters of Carbon, Silicon
and Germanium," J. Bernholc and J.C. Phillips, Proc. 18th Intern. Conf.
on the Physics of Semiconductors, p. 1855, O. Engstrom, ed, World Scientific
(1987). 30.
"Annealing of Fine Powders: Initial Shapes and the
Disappearance of Grain Boundaries Between Small Particles," J. Bernholc,
P. Salamon and R.S. Berry, 31.
"Intrinsic Localized Defect States in a-Se Associated with
Dihedral Angle Distortions," C.K. Wong, G. Lucovsky and J. Bernholc, J.
Non-Cryst. Sol. 32.
"Mechanism of Self-Diffusion in Diamond," J. Bernholc,
A. Antonelli, T. M. Del Sole, Y. Bar-Yam, and S. T.
Pantelides, Phys. Rev. Lett. 33.
"Formation Energies, Abundances, and the Electronic
Structure of Native Defects in Cubic SiC," C. Wang, J. Bernholc, and R.
F. Davis, Rapid Communications, Phys. Rev. B 34.
"Native Defects and Self-Diffusion in Diamond and SiC,"
J. Bernholc, A. Antonelli, C. Wang, and R. F. Davis, 35.
"The Shapes of First-Stage Sinters," F. Amar, J. Bernholc,
R. S. Berry, J. Jellinek and P. Salamon,
J. App. Phys. 36.
"Structural and Electronic Properties of Arsenic
Chalcogenide Molecules," D. Babic, S. Rabii and J. Bernholc, Phys. Rev. B 37.
"Self-Diffusion Mechanisms in Diamond, SiC, Si, and
Ge," J. Bernholc, A. Antonelli, C. Wang, and R. F. Davis, Materials
Science Forum 38.
"Defect Abundances and Diffusion Mechanisms in Diamond, SiC,
Si, and Ge," J. Bernholc, A. Antonelli, C. Wang, R. F. Davis, and S. T.
Pantelides, in 39.
"Native Defects in Diamond, SiC, and Si: Energetics and
Self-Diffusion," A. Antonelli, C. Wang, J. Bernholc, and R. F. Davis, in
40.
"A New Monte Carlo Simulation Technique for the Study of
Epitaxial Crystal Growth," D. A. Faux, C. K. Hall, and J. Bernholc,
Molecular Simulation 41.
"Pressure Effects on Self-Diffusion in Silicon," A.
Antonelli and J. Bernholc, Rapid Communications, Phys. Rev. B 42.
"The Wetted Solid - A Generalization of Plateau's Problem
and Its Implications for Sintered Materials," P. Salamon,
J. Bernholc, R.S. Berry, M. Carerra, and B. Andreson, J. Math. Phys., 43.
"Efficient Techniques for Computer Simulations of
Heteroepitaxial Growth," C. L. Carson, J. Bernholc, D. A. Faux, and C.
K. Hall, Appl. Phys. Lett. 44.
"Pressure and Strain Effects on Diffusion," A.
Antonelli and J. Bernholc, in 45.
"N-Type Doping and Diffusion of Impurities in Diamond,"
S. Kajihara, A. Antonelli, and J. Bernholc, in 46.
"Native Defects, Diffusion, Self-Compensation and Boron
Doping in Cubic Silicon Carbide," C. Wang, J. Bernholc, and R. F. Davis,
in 47.
"The Disappearance of Grain Boundaries in Sintering,"
R.S. Berry, J. Bernholc and P. Salamon, Appl. Phys.
Lett. 48.
"Computer Simulation Studies of the Growth of Strained
Layers by Molecular Beam Epitaxy," D. A. Faux, G. Gaynor, C. L. Carson,
C. K. Hall, and J. Bernholc, Phys. Rev. B 49.
"Structure and Dynamics of Metal Clusters," J.
Bernholc, D. Oh, D. Sullivan, and J.-Y. Yi, in 50.
"Structural Transitions in Aluminum Clusters," J.-Y.
Yi, D. Oh, J. Bernholc, and R. Car, Chem. Phys. Lett. 51.
"Shapes of Wetted Solids and Sinters," P. Basa, J. C.
Schon, R. S. Berry, J. Bernholc, J. Jellinek, and
P. Salamon, Phys. Rev. B 52.
"Donor Impurities, N-type Doping, and Impurity Diffusion in
Diamond," J. Bernholc, S. A. Kajihara, and A. Antonelli, in 53.
"Simulated Annealing Strategies for Molecular
Dynamics," J.-Y. Yi, J. Bernholc, and P. Salamon,
Comp. Phys. Comm. 54.
"Nitrogen and Potential N-type Dopants in Diamond," S.
A. Kajihara, A. Antonelli, J. Bernholc, and R. Car, Phys. Rev. Lett. 55.
"N-type Doping and Donor Incorporation in Diamond," J.
Bernholc, S. A. Kajihara, and A. Antonelli, in 56.
"Theory of Native Defects, Doping, and Diffusion in Diamond
and SiC," J. Bernholc, S. A. Kajihara, C. Wang, A. Antonelli, and R. F.
Davis, in 57.
"Structure and Dynamics of Metal Clusters," J.
Bernholc, J.-Y. Yi, and D. Sullivan, in 58.
"Quantum Molecular Dynamics of Solid C 59.
"Structure and Dynamics of Solid C 60.
"Effect of the Local Disorder in a-Si on the Electronic
Density of States at the Band Edges," B. N. Davidson, G. Lucovsky, and
J. Bernholc, MRS Symp. Proc. 61.
"Structural Distortions in Metal Clusters," J.-Y. Yi,
D. J. Oh, and J. Bernholc, Phys. Rev. Lett. 62.
"Structural Transitions in Metal Clusters," J.
Bernholc, J.-Y. Yi, and D. J. Sullivan, Faraday Society Discussions 63.
"Theory of Zn-enhanced Disordering in GaAs/AlAs Superlattices,"
Q.-M. Zhang, C. Wang, and J. Bernholc, Materials Science Forum 64.
"Effect of the Local Disorder in a-Si on the Electronic
Density of States Near the Band Edges," B. N. Davidson, G. Lucovsky, and
J. Bernholc, J. Non-Cryst. Solids 65.
"N-Type and P-Type Doping of Diamond - Past, Present, and
Future," J. Bernholc, S. A. Kajihara, and A. Antonelli, in 66.
"Precursors to C 67.
"Quantum Molecular Dynamics of Clusters," J. Bernholc,
J.-Y. Yi, Q.-M. Zhang, D. J. Sullivan, C. J. Brabec, S. A. Kajihara, E. B.
Anderson, and B. N. Davidson, Proc. Intern. Symp.
on the Physics and Chemistry of Finite Systems - From Clusters to Crystals,
edited by P. Jena, S. N. Khanna, and B. K. Rao, Kluver
Academic, p. 287 (1992). 68.
"Atomic Structure of Al-GaAs(110)
Interfaces," J.-Y. Yi and J. Bernholc, Phys. Rev. Lett. 69.
"Isomerization of C 70.
"Theory of Doping of Diamond," J. Bernholc, S. A.
Kajihara, and A. Antonelli, in 71.
"Atomic Structure and Doping of Microtubules," J.-Y. Yi
and J. Bernholc, Rapid Communications, Phys. Rev. B 72.
"Impurity Incorporation and Doping of Diamond," S. A.
Kajihara, A. Antonelli, and J. Bernholc, Physica B 73.
"Structure, Dynamics, and Formation of Carbon and Aluminum
Clusters," Q.-M. Zhang, J.-Y Yi, C. J. Brabec, E. B. Anderson, B. N.
Davidson, S. A. Kajihara, and J. Bernholc, in 74.
"Defect States and Structural Disorder in a-Si," B. N.
Davidson, G. Lucovsky and J. Bernholc, in 75.
"Theory of Zn-Enhanced Disordering in GaAs/AlAs
Superlattices," C. Wang, Q.-M. Zhang, and J. Bernholc, Phys. Rev. Lett. 76.
"As 77.
"Quantum Molecular Dynamics Simulations of Fullerenes and
Graphitic Microtubules," J. Bernholc, J.-Y. Yi, Q.-M. Zhang, C. J.
Brabec, E. B. Anderson, B. N. Davidson and S. A. Kajihara, Z. Phys. D -
Atoms, Molecules and Clusters 78.
"Reactivity, stability, and formation of fullerenes,"
J-.Y. Yi and J. Bernholc, Rapid Communications, Phys. Rev. B 79.
"Structure and energetics of single and multilayer fullerene
cages," A. Maiti, C. J. Brabec, and J. Bernholc, Phys. Rev. Lett. 80.
"Structural defects and the shape of large fullerenes,"
C. J. Brabec, A. Maiti and J. Bernholc, Chem. Phys. Lett. 81.
"Impurity-enhanced disordering in superlattices," J.
Bernholc, B. Chen, Q. Zhang, C. Wang, and B. Yakobson, Mat. Sci. Forum 82.
"Si diffusion in GaAs and Si-induced interdiffusion in
GaAs/AlAs superlattices," B. Chen, Q.-M. Zhang, and J. Bernholc, Rapid
Communications, Phys. Rev. B 83.
"Structural transformations, reactions, and electronic
properties of fullerenes, onions, and buckytubes," J. Bernholc, C. J.
Brabec, A. Maiti, and J.-Y. Yi, Comp. Mat. Sci. 84.
"Negative Electron Affinity Effects on the Diamond (100)
Surface", J. van der Weide, Z. Zhang, P.K.
Baumann, M.G. Wensell, J. Bernholc and R.J. Nemanich, Rapid Communications,
Phys. Rev. B 85.
"Structure of monoatomic steps on Si(100)
surface", P. Boguslawski, Z. Zhang, Q. Zhang, and J. Bernholc, Phys.
Rev. Lett. 86.
"Structure of Si(001) surface with
monoatomic steps", P. Boguslawski, Z. Zhang, Q. Zhang, and J. Bernholc,
MRS Symp. Proc. (1994). 87.
"Reconstructions at Si- and C-terminated surfaces of 2H-SiC:
an 88.
"Zero and finite temperature study of single fullerene cages
and carbon "onions" -- geometry and shape," A. Maiti, C. J.
Brabec, and J. Bernholc, Mod. Phys. Lett. B, 89.
"Growth energetics of carbon nanotubes," A. Maiti, C.
J. Brabec, C. M. Roland, and J. Bernholc, Phys. Rev. Lett. 90.
"Native Defects in wurtzite GaN and AlN," P.
Boguslawski, E. Briggs, T. A. White, M. G. Wensell, and J. Bernholc, in 91.
"Ab initio studies of single-height Si(001)
steps," P. Boguslawski, Q.-M. Zhang, Z. Zhang, C. Roland, and J.
Bernholc, Mat. Sci. and Eng. (B): Solid State Materials for Adv. Techn. 92.
"Theory of Native Defects and of Carbon Doping in Wurtzite
GaN," P. Boguslawski, E. Briggs, and J. Bernholc, Proc. 22nd Conf. Phys.
Semicond., edited by D. J. Lockwood, p. 2331 (World
Scientific, 1995). 93.
"Ab Initio Studies of Si (100) Steps of Monoatomic Height:
Structure and Diffusion Barriers," C. Roland, P. Boguslawski, Q.M.
Zhang, Z. Zhang and J. Bernholc, Proc. 22nd Conf. Phys. Semicond.,
edited by D. J. Lockwood, p. 493 (World Scientific, 1995). 94.
"Theory Of Growth Of Graphitic Nanotubes," A. Maiti, C.
J. Brabec, C. M. Roland, and J. Bernholc, Proc. 22nd Conf. Phys. Semicond., edited by D. J. Lockwood, p. 2065 (World
Scientific, 1995). 95.
"Theory Of Diffusion In Gaas/AlAs
Superlattices," J. Bernholc, B. Chen, Q.-M. Zhang, C. Wang, 96.
"Surface Structures and Electron Affinities of Bare and
Hydrogenated Diamond C(100) Surfaces," Z.
Zhang, M. Wensell, and J. Bernholc, Phys. Rev. B 97.
"Growth of Carbon Nanotubes: A Molecular Dynamics
Study," C. J. Brabec, A. Maiti, C. Roland and J. Bernholc, Chem. Phys.
Lett. 98.
"Ab Initio Studies of the Diffusion Barriers of
Single-Height Si (100) Steps," Q.-M. Zhang, C. Roland, P. Boguslawski,
and J. Bernholc, Phys. Rev. Lett. 99.
"Molecular Dynamics Studies of Nanotube Growth in a Carbon
Arc," C. J. Brabec, A. Maiti, C. Roland, and J. Bernholc, MRS Symp. Proc., 100.
"Large Scale Electronic Structure Calculations Using
Multigrid Methods, E. L. Briggs, D. J. Sullivan and J. Bernholc, in High
Performance Computing 1995, edited by A. Tentner,
p. 153 (The Society for Computer Simulation, 1995). 101.
"Native Defects in Gallium Nitride," P. Boguslawski, E.
L. Briggs, and J. Bernholc, Rapid Communications, Phys. Rev. B 102.
"Large Scale Electronic Structure Calculations with
Multigrid Acceleration," , E. L. Briggs, D. J. Sullivan and J. Bernholc,
Phys. Rev. B 103.
"Flourine-based mechanisms for ALE
growth on diamond (110)," M. G. Wensell, Z. Zhang and J. Bernholc, Phys.
Rev. Lett. 104.
"Towards the identification of the dominant donor in GaN,"
P. Perlin, T. Suski, H. Teisseyre,
M. Leszczynski, I. Grzegory,
J. Jun, S. Porowski, P. Boguslawski, J. Bernholc,
J. C. Chervin, A. Polian,
and T. D. Moustakas, Phys. Rev. Lett. 105.
"Structural flexibility of carbon nanotubes," S.
Iijima, C. J. Brabec, A. Maiti, and J. Bernholc, J. Chem. Phys. 106.
"Theory and simulations of nanotube growth," A. Maiti,
C. J. Brabec, C. Roland, and J. Bernholc, Electrochem.
Soc. Proc. 107.
"Theory of carbon nanotube growth," A. Maiti, C. J.
Brabec, C. Roland, and J. Bernholc, Phys. Rev. B 108.
"Pi-Bonded Reconstructions at Si- and C-terminated Surfaces
of 2H-SiC: An 109.
"Nanomechanics of Carbon Tubes: Instabilities Beyond the
Linear Response," B. I. Yakobson, C. J. Brabec, and J. Bernholc, Phys.
Rev. Lett. 110.
"Simulations of crystal growth: Step flow and
low-temperature growth," C. Roland, Q.-M. Zhang, P. Boguslawski, G. H.
Gilmer and J. Bernholc, MRS Symposium Proc. 111.
"Ab Initio Simulations of Materials," J. Bernholc, P.
Boguslawski, C. Brabec, E. L. Briggs, A. Maiti, C. Roland, D. J. Sullivan, M.
Wensell, B. Yakobson, Q.-M. Zhang and Z. Zhang, Proc. of the Science and
Technology of Atomically Engineered Materials, edited by P. Jena, S. N.
Khanna, and B. K. Rao, p. 193 (1996). 112.
"Amphoteric properties of substitutional carbon impurity in
GaN and AlN," P. Boguslawski, E. L. Briggs, and J. Bernholc, Apl. Phys. Lett. 113.
"(Negative) Electron Affinity of AlN and AlGaN alloys,"
R. J. Nemanich, M. C. Benjamin, S. P. Bozeman, M. D. Bremser,
S. W. King, B. L. Ward, R. F. Davis, B. Chen, Z. Zhang, and J. Bernholc, MRS
Symposium Proceedings, Gallium Nitride and Related Materials, edited by F. A.
Ponce, R. D. Dupuis, S. Nakamura and J. A. Edmond. (Mater. Res. Soc. Symp. Proc. 395, Boston, MA, Fall 1995) p 777. 114.
"Electronic Structure Calculations on a Real Space Mesh with
Multigrid Acceleration," D. J. Sullivan, E. L. Briggs, C. J. Brabec, and
J. Bernholc, MRS Symposium Proceedings, edited by E. Kaxiras, J.
Joannopoulos, P. Vashishta and R. R. Kalia, vol. 408, p. 145 (1996). 115.
"A Real-Space Multigrid-Based Approach to Large-Scale
Electronic Structure Calculations," E. L. Briggs, D. J. Sullivan, and J.
Bernholc, Phys. Rev. B 116.
"Theory of Defects, Doping, Surfaces, and Interfaces in Wide
Gap Nitrides, J. Bernholc, P. Boguslawski, E. L. Briggs, M. Buongiorno
Nardelli, B. Chen, K. Rapcewicz, Z. Zhang, MRS Symposium Proceedings 117.
"Theory of Surfaces and Interfaces in Wide-Gap
Nitrides," K. Rapcewicz, M. Buongiorno Nardelli, B. Chen, Z. Zhang, and
J. Bernholc, Proceedings of the First Symposium on III-V Nitride Materials
and Processes. Electrochem. Soc, Pennington, NJ,
USA; p. 76 (1996). 118.
"Strain Effects on the Interface Properties of Nitride
Semiconductors," M. Buongiorno Nardelli, K. Rapcewicz, and J. Bernholc,
Phys. Rev.B 119.
"Kinetics of Metal-Catalyzed Growth of Single-Walled Carbon
Nanotubes," A. Maiti, C. J. Brabec, and J. Bernholc, Phys. Rev. B 120.
"Theory of C, Si, and Ge Impurities in GaN and AlN," P.
Boguslawski and J. Bernholc, Acta Physica Polonica,
90, 735 (1996). 121.
"Structural mechanics of carbon nanotubes: From continuum
elasticity to atomistic fracture," B. I. Yakobson, C. J. Brabec, and J.
Bernholc, J. Computer-Aided Materials Design 122.
"Theory of Group-IV Impurities in Wide Gap Nitrides,"
P. Boguslawski and J. Bernholc, Proc. 24th Intern. Conf. on the Physics of
Semiconductors, p. 2889, ed. M. Scheffler and R. Zimmermann, World Scientific
(1996). 123.
"Theory of Interfaces in Wide-Gap Nitrides," M.
Buongiorno Nardelli, K. Rapcewicz, E. L. Briggs, C. Bungaro and J. Bernholc,
MRS Symp. Proc. Vol. 449, p. 465 (1997). 124.
"A consistent methodology for calculating surface and
interface energies,'' K. Rapcewicz, B. Chen, B. Yakobson and J. Bernholc,
Phys. Rev. B 125. "Tensile
Strength, Atomistics of Fracture, and C-chain Unraveling in Carbon
Nanotubes," B. I. Yakobson, M. P. Campbell, C. J. Brabec, J. Bernholc,
Comp. Mat. Sci. 126. "Ab
initio simulations of the Si (100) surface: steps and melting," C.
Roland, M. G. Wensell, Q.-M. Zhang, P. Boguslawski and J. Bernholc, in
Dynamics of Crystal Surfaces and Interfaces, Series Editor, M. F. Thorpe,
edited by P. M. Duxbury and T. J. Pence, p. 135-145 (1997). 127. "Theory
of interfaces and surfaces in wide-gap nitrides," M. Buongiorno
Nardelli, K. Rapcewicz and J. Bernholc, J. Vac. Sci. Techn.
B, 128. "Real-Space
Multigrid Methods for Large-Scale Electronic Structure Problems," J.
Bernholc, E. L. Briggs, D. J. Sullivan, C. J. Brabec, M. Buongiorno Nardelli,
K. Rapcewicz, C. Roland and M. Wensell, Int. J. Quant. Chem. 129. "Doping
properties of C, Si, and Ge impurities in GaN and AlN," P. Boguslawski
and J. Bernholc, Phys. Rev. B 130. "Polarization
field effects on the electron-hole recombination dynamics in In 131. "Modeling
of Structural Stability and Tensile Strength of Carbon Nanotubes," B. I.
Yakobson, M. Buongiorno Nardelli, M.-P. Campbell, C. J. Brabec, and J.
Bernholc, in Recent Advances in the Chemistry and Physics of Fullerenes and
Related Materials, edited by K.M. Kadish and R.S.
Ruoff, vol. 4, p. 907, Electrochemical Society (1997). 132. "Lip-lip
interactions and the growth of multiwalled carbon nanotubes," M.
Buongiorno Nardelli, C. J. Brabec, A. Maiti, C. Roland, and J. Bernholc,
Phys. Rev. Lett. 133. "Theory
of surface morphology of wurtzite GaN (0001) surfaces," K. Rapcewicz, M.
Buongiorno Nardelli, and J. Bernholc, Phys. Rev. B 134. "Mechanism
of Strain Release in Carbon Nanotubes," M.
Buongiorno Nardelli, B. I. Yakobson and J. Bernholc, Phys. Rev. B 135. "Segregation
effects at vacancies in Al 136. "Theory
Of Interfaces And Surfaces Of Wide-Gap Nitrides," K. Rapcewicz, M.
Buongiorno Nardelli, C. Bungaro,E. L. Briggs, and
J. Bernholc, in "Nitride Semiconductors", edited by F. A. Ponce, S.
P. DenBaars, B. K. Meyer, S. Nakamura, and S. Strite, MRS. Symp. Proc. Vol.
482, p. 899 (1998). 137. "Chemical
Trends in Impurity Incorporation into Si(100),"
M. Ramamoorthy, E. L. Briggs, and J. Bernholc Phys. Rev. Lett. 138. "InP(001)(2x4):
A new type of dimer reconstruction," W. G. Schmidt, J. Bernholc and F.
Bechstedt, Proc. 24th Int. Conf. Phys. Semicond.,
World Scientific (1999). 139. "Structural
fingerprints in the reflectance anisotropy spectra of InP(001)(2x4)
surfaces," W. G. Schmidt, E. L. Briggs, J. Bernholc and F. Bechstedt,
Phys. Rev. B 140. "Doping
and segregation effects in AlGaN systems," P. Boguslawski and J.
Bernholc, 1998 IEEE Semiconducting and Insulating Materials Conference,
edited by Z. Liliental-Weber and C. Miner, p. 233. (1999). 141. "Surface
sensitivity of impurity incorporation: Mg at GaN (0001) surfaces, " C.
Bungaro, K. Rapcewicz and J. Bernholc, Phys. Rev. 142. "Theoretical
bounds for multiwalled carbon nanotube growth," M. Buongiorno Nardelli,
C. Roland and J. Bernholc, Chem. Phys. Lett. 143. "Brittle
and ductile behavior in carbon nanotubes," M. Buongiorno Nardelli, B. I.
Yakobson and J. Bernholc, Phys. Rev. Lett. 144. "Interplay
of Chemical and Strain Effects at Boron-doped Si(100)," M. Ramamoorthy,
E. L. Briggs and J. Bernholc, Phys. Rev. B 145. "Defect
Energetics and Impurity Incorporation Mechanisms at the Arsenic-Passivated Si(100) Surface," M. Ramamoorthy, E. L. Briggs and J.
Bernholc, Phys. Rev. B 146. "2x4
GaP(100) surface: atomic structure and optical anisotropy," A. M.
Frisch, W. G. Schmidt, J. Bernholc, M. Pristovsek, N.
Esser and W. Richter, Phys. Rev. B 147. "Addimers
on strained carbon nanotubes: a new route for quantum dot formation?" D.
Orlikowski, M. Buongiorno Nardelli, J. Bernholc, and C. Roland, Phys. Rev.
Lett. 148. "Mechanical
Properties and Electronic Transport in Carbon Nanotubes," J. Bernholc,
M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, R. Roland and Q.
Zhao, in "Nanotubes," edited by D. Tomanek and R. J. Enbody, Kluwer Academic Publishing (2000). 149. "Mechanical
deformations and coherent transport in carbon nanotubes," M. Buongiorno
Nardelli and J. Bernholc, Phys. Rev. B 150. "GaP(001)
and InP(001): Reflectance anisotropy and surface geometry, " N. Esser,
W. G. Schmidt, J. Bernholc, A. M. Frisch, P. Vogt, M. Zorn, M. Pristovsek, W. Richter, F. Bechstedt, Th. Hannappel and
S. Visbeck, J. Vac. Sci. Techn. B 151. "(001)
surfaces of GaP and InP: Structural motifs, electronic states and optical
signatures," W. G. Schmidt, J. Bernholc and F. Bechstedt, Appl. Surf.
Sci. 152. "Self-energy
effects in the optical anisotropy of GaP(001),''
W.G. Schmidt, J. L. Fattebert, J. Bernholc and F. Bechstedt, Surf. Rev. Lett.
153. "Angle
resolved photoemission spectroscopy of the InP(001) surface," A. M.
Frisch, P. Vogt, S. Visbeck, Th. Hannappel, F. Willig, W. Braun, W. Richter,
J. Bernholc, W. G. Schmidt and N. Esser Appl. Surf. Sci. 154.
"Understanding reflectance anisotropy: Surface-state
signatures and bulk-related features in the optical spectrum of
InP(001)(2x4)," W. G. Schmidt, N. Esser, A. M. Frisch, P. Vogt, J.
Bernholc, F. Bechstedt, M. Zorn, Th. Hannappel, S. Visbeck, F. Willig, W.
Richter, Phys. Rev. B 155. "Towards grid-based O(N) DFT
methods: optimized non-orthogonal orbitals and multigrid acceleration,"
J.-L. Fattebert and J. Bernholc, Phys. Rev. B 156. "Step-induced
optical anisotropy of Si(111):H surfaces," W.
G. Schmidt and J. Bernholc, Phys. Rev. B, 157. "Ab
initio phonon dispersions of wurtzite AlN, GaN and InN," C. Bungaro, K.
Rapcewicz and J. Bernholc, Phys. Rev. B 158. "Mechanical
properties, defects and electronic behavior of carbon nanotubes," M.
Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland, Q. Zhao and
J. Bernholc, Carbon 159. "Simulations
of STM images and quantum transport in defective carbon nanotubes," D. Orlikowski,
M. Buongiorno Nardelli, J. Bernholc and C. Roland, Phys. Rev. B 160. "Atomic
Transformations and Quantum Transport in Carbon Nanotubes," J. Bernholc,
M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland, F. Rose
and Q. Zhao, MRS Proc. vol. 593, edited by J. Robertson, J.P. Sullivan, O.
Zhou, T.B. Allen, and B.F. Coll (2000). 161. "Addimers
on strained carbon nanotubes: a new route for quantum dot formation," D.
Orlikowski , M. Buongiorno Nardelli, J. Bernholc and C. Roland, MRS Proc.
vol. 593, edited by J. Robertson, J.P. Sullivan, O. Zhou, T.B. Allen, and B.
F. Coll (2000). 162. "Surface
segregation and interface stability of AlN/GaN, GaN/InN, and AlN/InN {0001}
epitaxial systems," P. Boguslawski, K. Rapcewicz, and J. Bernholc, Phys.
Rev. B 163. "Understanding reflectance anisotropy:
Surface-state signatures and bulk-related features," W. G. Schmidt, F.
Bechstedt, and J. Bernholc, J. Vac. Sci. Tech. B 164. "Terrace
and step contributions to the surface optical anisotropy of Si(001)," W.G. Schmidt, F. Bechstedt and J. Bernholc,
Phys. Rev. B 165.
"Terrace and step contributions to the surface optical
anisotropy of Si(001)," W.G. Schmidt, F.
Bechstedt and J. Bernholc, Proc. 25th Intern. Conf. Phys. Semicond.,
Springer-Verlag, Berlin, 299 (2001). 166.
"Optical anisotropy of the SiC(001) (3x2) surface: evidence for
the two-adlayer asymmetric-dimer model," W. Lu, W. G. Schmidt, E. L.
Briggs, and J. Bernholc, Phys. Rev. Lett. 167.
"Theoretical investigations of carbon nanotube growth,"
C. Roland, J. Bernholc, C. Brabec, M. Buongiorno Nardelli, and A. Maiti, Mol.
Sim. 168.
"An O(N) real-space method for ab initio quantum transport
calculations: application to carbon nanotube-metal contacts," M.
Buongiorno Nardelli, J.-L. Fattebert, and J. Bernholc, Phys. Rev. B 169.
"Structural and electronic properties of tapered carbon
nanotubes," V. Meunier, M. Buongiorno Nardelli, C. Roland, and J.
Bernholc, Phys. Rev. B 170. "Ultimate strength of carbon
nanotubes: a theoretical study," Q. Zhao, M. Buongiorno Nardelli and J.
Bernholc, Phys. Rev. B 171.
"GaAs(001) Surface Reconstructions:
Geometries, Chemical Bonding and Optical Properties," W.G. Schmidt, F.
Bechstedt, and J. Bernholc, Appl. Surf. Sci. 190, 264 (2002). 172.
"GaAs(001): Surface structure and optical properties,"
W. G. Schmidt, F. Bechstedt, K. Fleischer, C. Cobet,
N. Esser, W. Richter, J. Bernholc, and G. Onida,
Phys. Stat. Sol. 173.
"Quantum Transport in Nanotube-Based Structures," M.
Buongiorno Nardelli, J.-L. Fattebert, and J. Bernholc, Proc. Mat. Res. Soc. 174.
"Li uptake in carbon nanotube system: a first principles
investigation," V. Meunier, J. Kephart, C. Roland, and J. Bernholc, Mat.
Res. Soc. Symp. Proc. 706, Z8.8 (2002). 175.
"Structure and Energetics of Ga-rich GaAs(001)
Surfaces," K. Seino, W. G. Schmidt, F. Bechstedt, and J. Bernholc, Surf.
Sci. 176.
"Ab initio investigations of lithium diffusion in carbon
nanotube systems," V. Meunier, C. Roland, J. Bernholc, Phys. Rev. Lett. 177.
"Surface Segregation of Ge at SiGe(001)
by Concerted Exchange Pathways," P. Boguslawski and J. Bernholc, Phys.
Rev. Lett. 178.
"Electronic and field emission properties of BN/C nanotube
superlattices," V. Meunier, C. Roland, J. Bernholc, and M. Buongiorno
Nardelli, Appl. Phys. Lett. 179.
"Cycloaddition reaction vs dimer cleavage at the Si(001): C 180.
"Spontaneous polarization and piezoelectricity in boron
nitride nanotubes," S. M. Nakhmanson, V. Meunier, J. Bernholc, M.
Buongiorno Nardelli, Phys. Rev. B 181.
"Interplay of surface reconstruction and surface electric
fields in the optical spectroscopy of GaAs(001), W. G. Schmidt, F. Bechstedt,
W. Lu and J. Bernholc, Phys. Rev. B 182.
"Intrinsic electron transport properties of carbon nanotube
Y-junctions," V. Meunier, M. Buongiorno Nardelli, J. Bernholc, T.
Zacharia, and C. Charlier, Appl. Phys. Lett. 183.
"First-Principles Study of Molecular Springs under Shear
Deformation," H. S. Kang and J. Bernholc, J. Phys. Chem. 184.
"Field Emission Properties of BN/C and BN@C hybrids,"
V. Meunier, M. Buongiorno Nardelli, W. Shelton, C. Roland, J. Bernholc, and
T. Zacharia, Mat. Res. Soc. Symp. Proc. Vol. 739,
H5.7 (2003). 185.
"Nanowire-induced optical anisotropy of the Si(111)-In
surface," S. Wang, W. Lu, W. G. Schmidt and J. Bernholc, Phys. Rev. B 186.
Response 187.
"Mn Interstitial Diffusion in GaMnAs," K.W. Edmonds, P.
Bogusławski, B.L. Gallagher, R.P. Campion,
K.Y. Wang, N.R.S. Farley, C.T. Foxon, M. Sawicki,
T. Dietl, M. Buongiorno Nardelli, J. Bernholc, Phys. Rev. Lett. 188.
"Calculation of surface optical properties: From qualitative
understanding to quantitative predictions," W. G. Schmidt, K. Seino, P.
H. Hahn, F. Bechstedt, W. Lu, S. Wang, and J. Bernholc, Thin Solid Films 189.
"Atomic Indium nanowires on Si(111): The (4x1)-(8x2)-phase
transition studied with Reflectance Anisotropy Spectroscopy," K.
Fleischer, S. Chandola, N. Esser, W. Richter, J. F. McGilp,
F. Bechstedt, S. Wang, W. Lu, W.G. Schmidt, J. Bernholc, Appl. Surf. Sci. 190.
"Gallium-rich reconstructions on GaAs(001)," M. Pristovsek, S. Tsukamoto, A. Ohtake,
N. Koguchi, B. G. Orr, W. G. Schmidt, and J.
Bernholc, Phys. Stat. Sol. (b) 191.
"Ab initio studies of polarization and piezoelectricity in
vinylidene fluoride and BN-based polymers," S. M. Nakhmanson, M.
Buongiorno Nardelli and J. Bernholc, Phys. Rev. Lett. 192.
"Simulations of nanotube-based structures and devices,"
J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. Nakhmanson and Q.
Zhao, Proc. Conf. on Foundations of Nanoscience: Self-assembled Architectures
and Devices, Science Technica, 367 (2004). 193. "Large-scale quantum-mechanical simulations
of nanoscale devices and new materials," J. Bernholc, M. Buongiorno
Nardelli, W. Lu, V. Meunier, S. M. Nakhmanson, and Q. Zhao, Proceedings of
DoD 2004 Users Group Conference, IEEE Computer Society, 34 (2004). 194.
"Oxidation- and organic-molecule-induced changes of the Si
surface optical anisotropy: ab initio predictions, W. G. Schmidt, F. Fuchs,
A. Hermann, K. Seino, F. Bechstedt, R. Passmann, M.Wahl, M. Gensch, K. Hinrichs,
N. Esser, S. Wang, W. Lu and J. Bernholc, J. Phys.: Condens.
Matter 195. "Atomic Scale Design of
Nanostructures," J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier,
S. M. Nakhmanson, and Q. Zhao, Proc. Indo-US workshop on Nanoscale Materials:
From Science to Technology, edited by S. N. Sahu,
R. K. Choudhury, and P. Jena, Nova Science Publishers, (2006). 196.
"Theory of Electronic Structure and Magnetic Interactions in
(Ga,Mn)N and (Ga,Mn)As," P. Bogusławski,
and J. Bernholc, AIP Conf. Proc. 197.
"Optical Absorption of Water: Coulomb Effects versus
Hydrogen Bonding," P. H. Hahn, W. G. Schmidt, K. Seino, M. Preuss, F.
Bechstedt, and J. Bernholc, Phys. Rev. Lett. 198.
"Carbon nanotube-metal cluster composites: a new road to
chemical sensors?" Q. Zhao, M.
Buongiorno Nardelli, W. Lu and J. Bernholc, Nano Letters 199.
"Non-equilibrium quantum transport properties of organic
molecules on silicon," W. Lu, V. Meunier, and J. Bernholc, Phys. Rev.
Lett. 200.
"Fermi level effects on the electronic structure and
magnetic couplings in (Ga,Mn)N," P. Bogusławski and J. Bernholc, Phys. Rev. B 201. "Properties of wurtzite 202.
"Electron transport in molecular systems," V. Meunier,
W. Lu, J. Bernholc, and B. G. Sumpter, Journal of Physics: Conference Series
16, 283 (2005). 203.
"Mn Interstitial Diffusion in GaMnAs - Reply," K.W.
Edmonds, P. Bogusławski, B.L. Gallagher, R.P.
Campion, K.Y. Wang, N.R.S. Farley, C.T. Foxon, M.
Sawicki, T. Dietl, M. Buongiorno Nardelli, J. Bernholc, Phys. Rev. Lett. 204. "Multiscale simulations of quantum
structures," J. Bernholc, W. Lu, S. M. Nakhmanson, V. Meunier, and M.
Buongiorno Nardelli, Proceedings of DoD 2005 Users Group Conference, IEEE
Computer Society, 18 (2005). 205. "Collective
polarization effects in beta-polyvinylidene fluoride and its copolymers with
tri- and tetrafluoroethylene," S. M. Nakhmanson, M. Buongiorno Nardelli
and J. Bernholc, Phys. Rev. B 206.
"Hydrogenation effects on the structural transition of
C60," J.-Y. Yi and J. Bernholc, Chem. Phys. Lett. 207.
"Interfacial segregation and electrodiffusion of dopants in
AlN/GaN superlattices," P. Boguslawski, N. Gonzalez Szwacki, and J.
Bernholc, Phys. Rev. Lett. 208.
"Density Functional Theory Studies of Quantum Transport in
Molecular Systems," V. Meunier, W. Lu, B. G. Sumpter, 209.
"Multiscale simulations of quantum structures," J.
Bernholc, M. Buongiorno Nardelli, W. Lu, V. Ranjan, S. Wang, and L. Yu,
Proceedings of DoD 2006 Users Group Conference, IEEE Computer Society, 182
(2006). 210. "Atomic Scale Design of
Nanostructures," J. Bernholc, W. Lu, S. M. Nakhmanson, P. H. Hahn, V.
Meunier, M. Buongiorno Nardelli, and W. G. Schmidt, Molecular Physics, 211. "Resonant Coupling and Negative
Differential Resistance in Metal/Ferrocenyl-Alkanethiolate/STM
structures," S. Wang, W. Lu, Q. Zhao, and J.
Bernholc, Phys. Rev. B 212. "Implementation
of ultrasoft pseudopotentials in large-scale, grid-based electronic structure
calculations," M. Hodak, S. Wang, W. Lu, and J. Bernholc, Phys. Rev. B, 213.
"Multiscale simulations of high performance capacitors and
nanoelectronic devices," J. Bernholc, V. Ranjan F. Ribeiro, W. Lu, L.
Yu, and M. Buongiorno Nardelli, Proceedings of DoD 2007 Users Group
Conference, IEEE Computer Society, 194 (2007). 214. "Phase Equilibria in High Energy
Density PVDF-Based Polymers," V. Ranjan, L. Yu, M. Buongiorno Nardelli
and J. Bernholc, Phys. Rev. Lett, 215. "Hybrid ab initio Kohn-Sham
DFT/frozen-density orbital-free DFT simulation method suitable for biological
systems," M. Hodak, W. Lu, and J. Bernholc, J. Chem. Phys. 216.
"Effects of end group functionalization and level alignment
on electron transport in molecular devices," G. Kim, S. Wang, W. Lu, M.
Buongiorno Nardelli, and J. Bernholc, J. Chem. Phys. 217. "Doping-dependent negative
differential resistance in hybrid organic/inorganic Si-porphyrin-Si
junctions," F. J. Ribeiro, W. Lu, and J. Bernholc, ACS Nano 218.
"Equivalence of dipole correction and Coulomb cutoff
techniques in supercell calculation," L. Yu, V. Ranjan, W. Lu, J.
Bernholc and M. Buongiorno Nardelli, Phys. Rev. B 219.
"Recent developments and applications of the real-space
multigrid method," J. Bernholc, M. Hodak, and W. Lu, J. Phys. Condens. Matter 220.
"Multiscale simulations of high performance capacitors and
nanoelectronic devices," J. Bernholc, J. Jiang, V. Ranjan, L. Yu, M.
Buongiorno Nardelli, and W. Lu, Proceedings of DoD 2008 Users Group
Conference, IEEE Computer Society (2008). 221.
"Functional implications of multistage copper binding to the
prion protein," M. Hodak, R. Chisnell, W. Lu, and J. Bernholc, Proc.
Nat. Acad. Sci. 222.
"Edge states and optical transition energies in carbon
nanoribbons," J. Jiang, W. Lu and J. Bernholc, Phys. Rev. Lett. 223.
"Performance evaluation for petascale quantum simulation
tools", S. Tomov, W. Lu, J. Bernholc, S. Moore, and J. Dongarra,
Proceedings of Cray User Group 2009 (CUG09): Compute the Future (2009). 224.
"Electronic Properties of High-Performance Capacitor
Materials and Nanoscale Multiterminal Devices," J. Bernholc, L. Yu, K.
Saha, V. Ranjan, M. Buongiorno Nardelli, W. Lu, and V. Meunier, Proceedings
of DoD 2009 Users Group Conference, IEEE Computer Society (2009). 225.
"First principles investigations of dielectric properties of
polypropylene/metal-oxide interfaces," L. Yu, V. Ranjan, M. Buongiorno
Nardelli, and J. Bernholc, Phys. Rev. B 226.
"First-principles methodology for quantum transport in
multiterminal junctions," K. K. Saha, W. Lu, J. Bernholc, V. Meunier, J.
Chem. Phys. 227.
"Insights into prion protein function from atomistic
simulations," M. Hodak and J. Bernholc, Prion, January (2010). 228. "Electron
transport in multiterminal molecular devices: A density functional theory
study," K. K. Saha, W. Lu, J. Bernholc, V. Meunier, Phys. Rev. B 81,
125420 (2010). 229. "Polarization
effects and phase equilibria in high-energy-density polyvinylidene-fluoride-based
polymers," V. Ranjan, L. Yu, S. Nakhmanson, J. Bernholc and M.
Buongiorno Nardelli, Acta Cryst. A 66, 553 (2010). 230. "Band
gap control of small bundles of carbon nanotubes using applied electric
fields: A density functional theory study," G. Kim, J. Bernholc, and
Y.-K. Kwon, Appl. Phys. Lett. 97, 063113 (2010). 231. "Properties
of High-Performance Capacitor Materials and Nanoscale Electronic
Devices," J. Bernholc, V. Ranjan, X. H. Zheng, J. Jiang, W. Lu, T. A.
Abtew, P. Boguslawski, M. Buongiorno Nardelli, and V. Meunier, Proceedings of
DoD 2010 Users Group Conference, IEEE Computer Society, p. 195 (2011). 232. "Negative
Differential Resistance in C60-Based Electronic Devices," X. Zheng, W.
Lu, T. A. Abtew, V. Meunier, and J. Bernholc, ACS Nano 4, 7205 (2010). 233. "Quantum-Interference-Controlled
Three-Terminal Molecular Transistors Based on a Single Ring-Shaped Molecule
Connected to Graphene Nanoribbon Electrodes," K. K. Sa-ha, B. K.
Nikolic, V. Meunier, W. Lu, and J. Bernholc, Phys. Rev. Lett. 105, 236803
(2010). 234. "Mechanism
of copper(II)-induced misfolding of Parkinson's
disease protein," F. Rose, M. Hodak, and J. Bernholc, Nature Scientific
Reports 1, 11 (2011). 235. "Hybrid
quantum simulations of biomolecules: the role of copper in neurodegenerative
diseases," J. Bernholc, M. Hodak, W. Lu, and F. Rose, Proceedings of the
2010 Scientific Discovery through Advanced Computing (SciDAC) Conference, pp.
12-22 (2011). 236. "Theory
of Nitrogen Doping of Carbon Nanoribbons: Edge Effects," J. Jiang, J.
Turn-bull, W. Lu, P. Boguslawski, and J. Bernholc, .J. Chem. Phys. 136,
014702 (2012). 237. "Properties
of High-Performance Capacitor Materials and Nanoscale Electronic
Devices," J. Bernholc, V. Ranjan, C. Han, W. Lu, and M. Buongiorno
Nardelli, Proceedings of DoD 2011 Users Group Conference, IEEE Computer
Society, 303 (2012). 238. "Supramolecular
Self-Assembly of π-Conjugated Hydrocarbons via 2D Cooperative CH/π
Interaction," Q. Li, C. Han, S. Horton, M. Fuentes-Cabrera, B. Sumpter,
W. Lu, J. Bernholc, P. Maksymovych, M. Pan, ACS Nano 6, 566 (2012). 239. "Electric
Field Induced Phase Transitions in Polymers: a Novel Mechanism for High Speed
Energy Storage," V. Ranjan, M. Buongiorno Nardelli and J. Bernholc,
Phys. Rev. Lett. 108, 087802 (2012). 240. "High
Power Density Energy Storage and Bio-Inspired Devices," J. Bernholc, V.
Ranjan, B. Tan, M. Hodak, W. Lu and M. Buongiorno Nardelli, Proc. DOD Users
Group Conf., IEEE Comp. Soc. (2012). 241. "Scaling
the RMG Quantum Mechanics Code," S. Moore, E. Briggs, M. Hodak, W. Lu,
J. Bernholc, C. W. Lee, Proc. Extreme Scaling Workshop (BW-XSEDE '12).
University of Il-linois at Urbana-Champaign,
Champaign, IL, USA, , Article 8 , 6 pages. 242. "Electronic
Control over Attachment and Self-Assembly of Alkyne Groups on Gold," Q.
Li, C. Han, M. Fuentes-Cabrera, H. Terrones, B.
Sumpter, W. Lu, J. Bernholc, J. Yi, Z. Gai, A. P. Baddorf, P. Maksymovych, M.
Pan, ACS Nano 6, 9267 (2012). 243. "Self-Organized
and Cu-Coordinated Surface Linear Polymerization," Q. Li, J. R. Owens,
C. Han, B. G. Sumpter, W. Lu, J. Bernholc, V. Meunier, P. Maksymovych, M.
Fuentes-Cabrera, M. Pan, Nature Scientific Reports 3, 2102 (2013),
doi:10.1038/srep02102. 244. "Enzymatic
Mechanism of Copper-Containing Nitrite Reductase," Y. Li, M. Hodak, and
J. Bernholc, ACS Biochemistry, 54, 1233 (2015),
http://dx.doi.org/10.1021/bi5007767. 245. "Charge
Transport in DNA Nanowires," B. Tan, M. Hodak, W. Lu, and J. Bernholc,
Phys. Rev. B 92, 075429 (2015),
http://link.aps.org/doi/10.1103/PhysRevB.92.075429 246. "Optimizing
nanostructure to achieve high dielectric response with low loss in strongly
dipolar polymers," Y. Thakur, R. Dong, M. Lin, S. Wu, Z. Cheng, Y. Hou,
J. Bernholc, and Q. M. Zhang, Nano Energy 16, 227 (2015),
http://dx.doi.org/10.1016/j.nanoen.2015.06.021 247. "Atomistic
Simulations of Aromatic Polyurea and Polyamide for Capacitive Energy Stor-age," R. Dong, V. Ranjan, M. Buongiorno
Nardelli, and J. Bernholc, Phys. Rev. B 92, 024203 (2015).
http://link.aps.org/doi/10.1103/PhysRevB.92.024203 248. "Parallel
implementation of electronic structure eigensolver using a partitioned folded
spectrum method," E. L. Briggs, C. T. Kelley, and J. Bernholc,
http://arxiv.org/pdf/1502.07806.pdf. 249. "Mechanisms
of NH3 and NO2 detection in carbon-nanotube-based sensors: An ab initio
investigation," Y. Li, M. Hodak, W. Lu, and J. Bernholc, Carbon 101, 177
(2016). http://dx.doi.org/10.1016/j.carbon.2016.01.092 250. "First
Principles Simulation of PVDF Copolymers for High Energy Storage: PVDF-HFP
and PVDF-BTFE," R. Dong, V. Ranjan, M. Buongiorno Nardelli, and J.
Bernholc, Phys. Rev. B 94, 014210 (2016).
http://link.aps.org/doi/10.1103/PhysRevB.94.014210 251. "Generating
high dielectric constant blends from lower dielectric constant dipolar poly-mers using nanostructure engineering," Y. Thakur, B.
Zhang, R. Dong, W. Lu, C. Iacob, J. Runt, J.
Bernholc, Q.M. Zhang, Nano Energy 32, 73-79 (2017)
http://dx.doi.org/10.1016/j.nanoen.2016.12.021 252. "Selective
sensing of ethylene and glucose using carbon-nanotube-based sensors: An ab
initio investigation," Y. Li, M. Hodak, W. Lu, and J. Bernholc,
Nanoscale 9, 1687-1698 (2017) http://dx.doi.org/10.1039/C6NR07371A 253. "Controllable
conversion of quasi-freestanding polymer chains to graphene nanorib-bons," C. Ma, Z. Xiao, H. Zhang, L. Liang,
J. Huang, W. Lu, K. Hong, J. Bernholc, A.-P. Li, Nature Communications 8,
14815 (2017) http://dx.doi.org/10.1038/ncomms14815 254. "Binding
of Copper and Cisplatin to Atox1 Is Mediated by Glutathione through the
Formation of Metal−Sulfur Clusters," N. V. Dolgova, C. Yu, J. P. Cvitkovic, M. Hodak,K. H. Nienaber,
K. L. Summers, J. J. H. Cotelesage, J. Bernholc, G.
A. Kaminski, I. J. Picker-ing, G. N. George, and O.
Y. Dmitriev. Biochemistry, 56, 3129 (2017),
http://dx.doi.org/10.1021/acs.biochem.7b00293 255. "Enhancement
of the Dielectric Response in Polymer Nanocomposites with Low Dielec-tric Constant Fillers," Y. Thakur, T. Zhang,
C. Iacob, T. Yang, J. Bernholc, L. Q. Chen, J.
Runt, Q. M. Zhang, Nanoscale 9, 10992 (2017),
http://dx.doi.org/10.1039/C7NR01932G 256. "Seamless
Staircase Electrical Contact to Semiconducting Graphene Nanoribbons," C.
Ma, L. Liang, Z. Xiao, A. A. Puretzky, K. Hong, W. Lu, V. Meunier, J.
Bernholc, and A.-P. Li, Nano Letters 17, 6241 (2017),
http://dx.doi.org/10.1021/acs.nanolett.7b02938 257. "Oxidization
stability of atomically precise graphene nanoribbons," C. Ma, Z. Xiao,
A. A. Puretzky, A. P. Baddorf, W. Lu, K. Hong, J. Bernholc, and A.-P. Li,
Phys. Rev. Mat. 2, 014006 (2018),
https://doi.org/10.1103/PhysRevMaterials.2.014006. 258. "Ferroelectric
polymers exhibiting behaviour reminiscent of a
morphotropic phase boundary," Y. Liu, H. Aziguli,
B. Zhang, W. Xu, W. Lu, J. Bernholc, Q. Wang, Nature 562, 96 (2018).
https://doi.org/10.1038/s41586-018-0550-z 259. "Design
of Atomically Precise Nanoscale Negative Differential Resistance Devices,"
Z. Xiao, C. Ma, J. Huang, L. Liang, W. Lu, K. Hong, B. G. Sumpter, A.-P. Li,
J. Bernholc, Adv. Theory Simul. 2, 1800172 (2019),
https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.201800172. 260. "Direct
writing of heterostructures in single atomically precise graphene
nanoribbons," C. Ma, Z. Xiao, J. Huang, L. Liang, W. Lu, K. Hong, B. G.
Sumpter, J. Bernholc, A.-P. Li, Phys. Rev. Materials 3, 016001 (2019),
https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.3.016001.
261. "Insights
into the Morphotropic Phase Boundary in Ferroelectric Polymers from the Mo-lecular Perspective," Y. Liu, B. Zhang, H. Aziguli, W. Xu, Z. Han, W. Lu, J. Bernholc, Q. Wang, J.
Phys. Chem. C 123, 8727 (2019), DOI: 10.1021/acs.jpcc.9b01220. 262. "Mesh
independence of the generalized Davidson algorithm," C. T. Kelley, J.
Bernholc, E. Briggs, S. Hamilton, L. Lin, and C. Yang, J. Comp. Phys., 409,
109322 (2020), DOI: 10.1016/j.jcp.2020.109322. 263. "Ab initio
investigation of the cyclodehydrogenation process for polyanthrylene
trans-formation to graphene nanoribbons," Z. Xiao, C. Ma, W. Lu, J.
Huang, L. Liang, K. Hong, A.-P. Li, B. G. Sumpter, J. Bernholc, npj
Computational Materials 5, 91 (2019), DOI: 10.1038/s41524-019-0228-6. 264. "Step
edge-mediated assembly of periodic arrays of long graphene nanoribbons on
Au(111)," C. Ma, Z. Xiao, W. Lu, J. Huang, K. Hong, J. Bernholc, A.-P.
Li, Chem. Com-mun., 55, 11848-11851 (2019), DOI:
10.1039/c9cc05273a. 265. "Engineering
edge states of graphene nanoribbons for narrow-band photoluminescence,"
C. Ma, Z. Xiao, A. Puretzky, H. Wang, A. Mohsin, J. Huang, L. Liang, Y. Luo,
B. Lawrie, G. Gu, W. Lu, K. Hong, J. Bernholc and A.-P. Li, ACS Nano 14, 5090
(2020), DOI: 10.1021/acsnano.0c01737. |