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. 31), p. 465 (1976).

 

2.            "Theory of Binding Energies of Acceptors in Semiconductors," J. Bernholc and S. T. Pantelides, Phys. Rev. B 15, 4935 (1977).

 

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 18, 1780 (1978).

 

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 12, 507 (1978).

 

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. 41, 895 (1978).

 

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. 43, 429 (1979).

 

7.            "The Electronic Structure of the Jahn-Teller Distorted Vacancy in Silicon," N.O. Lipari, J. Bernholc, and S.T. Pantelides, Phys. Rev. Lett. 43, 1354 (1979).

 

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 21, 3545 (1980).

 

9.            "Effective-Mass Nature of Deep-Level Point Defects in Semiconductors," S.T. Pantelides, N.O. Lipari and J. Bernholc, Solid State Comm. 43, 1045 (1980).

 

10.        "The Electronic Structure of Deep Acceptors in Semiconductors," J. Bernholc, N.O. Lipari, S.T. Pantelides and A. Baldereschi, Solid State Comm. 37, 705 (1981).

 

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 49, Suppl. A, p. 235 (1981).

 

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 59, p. 1 (1981).

 

13.        "Hole Conductivity Through Neighboring Si-H Bonds in Hydrogenated Silicon," in Tetrahedrally Bonded Amorphous Semiconductors, D.P. DiVincenzo, J. Bernholc, M.H. Brodsky, N.O. Lipari and S.T. Pantelides, AIP Conference Proceedings No. 73, p. 156 (1981).

 

14.        "Identification and Properties of Native Defects in GaP," M. Scheffler, S.T. Pantelides, N.O. Lipari and J. Bernholc, Phys. Rev. Lett. 47, 413 (1981).

 

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 42, 4-137 (1981).

 

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 26, 5706 (1982).

 

17.        "Local Spin Density Description of Multiple Metal-Metal Bonding: Mo2 and Cr2," J. Bernholc and N.A.W. Holzwarth, Phys. Rev. Lett. 50, 1451 (1983).

 

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 28, 3246 (1983).

 

19.        "Electronic Structure and Identification of Deep Defects in GaP," M. Scheffler, J.Bernholc, N.O. Lipari and S.T. Pantelides, Phys. Rev. B. 29, 3269 (1984).

 

20.        "Local Density Pseudopotential Calculations for Molecules: O2 and Mo2O2S62-," J. Bernholc and N.A.W. Holzwarth, J. Chem. Phys. 81, 3987 (1984).

 

21.        "The Electronic Structure of MoS42- and Mo3S92-," J. Bernholc and E.I. Stiefel, Inorg. Chem. 24, 1323 (1985).

 

22.        "Impurity Induced States in Amorphous Hydrogenated Silicon," J. Bernholc, J. Electr. Mat. 14a, 781 (1985).

 

23.        "Modeling of Defects in Amorphous Semiconductors: Threefold Coordination in a-Si:H," J. Bernholc, J. Non-Cryst. Solids 75, 305 (1985).

 

24.        "Kinetics of Aggregation of Carbon Clusters," J. Bernholc and J. C. Phillips, Rapid Communications, Phys. Rev. B 33, 7395 (1986).

 

25.        "Kinetics of Cluster Formation in the Laser Vaporization Source: Carbon Clusters," J. Bernholc and J.C. Phillips, J. Chem. Phys. 85, 3258 (1986).

 

26.        "Comparison of the Electronic Properties of Mo2O2S62- and Mo2S82-," J. Bernholc and E.I. Stiefel, Inorg. Chem. 25, 3876 (1986).

 

27.        "The Electronic Structures of Cluster Compounds MoS42-, Mo3S92- and Ni(MoS4)22- by XPS Studies," K.S. Liang, J. Bernholc, W.H. Pan and E.I. Stiefel, Inorg. Chem. 26, 1422 (1987).

 

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. 91, 1526 (1987).

 

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, The Physics and Chemistry of Small Clusters, P. Jena, B.K. Rao and S.N. Khanna, ed, Plenum, New York, p. 43 (1987).

 

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. 97&98, 1171 (1987).

 

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. 61, 2689 (1988).

 

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 38, 12752 (1988).

 

34.        "Native Defects and Self-Diffusion in Diamond and SiC," J. Bernholc, A. Antonelli, C. Wang, and R. F. Davis, 19th Intern. Conf. on the Physics of Semiconductors, edited by W. Zawadzki, Institute of Physics, Polish Academy of Sciences, p. 1115 (1988).

 

35.        "The Shapes of First-Stage Sinters," F. Amar, J. Bernholc, R. S. Berry, J. Jellinek and P. Salamon, J. App. Phys. 65, 3219 (1989).

 

36.        "Structural and Electronic Properties of Arsenic Chalcogenide Molecules," D. Babic, S. Rabii and J. Bernholc, Phys. Rev. B 39, 10831 (1989).

 

37.        "Self-Diffusion Mechanisms in Diamond, SiC, Si, and Ge," J. Bernholc, A. Antonelli, C. Wang, and R. F. Davis, Materials Science Forum 38-41, 713 (1989).

 

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 Atomistic Simulation of Materials, edited by D. Srolovitz and V. Vitek, Plenum, p. 33 (1989).

 

39.        "Native Defects in Diamond, SiC, and Si: Energetics and Self-Diffusion," A. Antonelli, C. Wang, J. Bernholc, and R. F. Davis, in Atomic Scale Calculations in Materials Science, edited by J. Tersoff, D. Vanderbilt, and V. Vitek, MRS Symposium Proceedings 141, 249 (1989).

 

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 4, 361 (1990).

 

41.        "Pressure Effects on Self-Diffusion in Silicon," A. Antonelli and J. Bernholc, Rapid Communications, Phys. Rev. B 40, 10643 (1989).

 

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., 31, 610 (1990).

 

43.        "Efficient Techniques for Computer Simulations of Heteroepitaxial Growth," C. L. Carson, J. Bernholc, D. A. Faux, and C. K. Hall, Appl. Phys. Lett. 56, 1971 (1990).

 

44.        "Pressure and Strain Effects on Diffusion," A. Antonelli and J. Bernholc, in Impurities, Defects and Diffusion in Semiconductors: Bulk and Layered Structures, edited by D. J. Wolford, J. Bernholc, and E. E. Haller, MRS Symposium Proceedings 163, 523 (1990).

 

45.        "N-Type Doping and Diffusion of Impurities in Diamond," S. Kajihara, A. Antonelli, and J. Bernholc, in Diamond, Boron Nitride, Silicon Carbide and Related Wide Bandgap Semiconductors, edited by J. T. Glass, R. F. Messier, and N. Fujimori, MRS Symposium Proceedings 162, 315 (1990).

 

46.        "Native Defects, Diffusion, Self-Compensation and Boron Doping in Cubic Silicon Carbide," C. Wang, J. Bernholc, and R. F. Davis, in Diamond, Boron Nitride, Silicon Carbide and Related Wide Bandgap Semiconductors, edited by J. T. Glass, R. F. Messier, and N. Fujimori, MRS Symposium Proceedings 162, 475 (1990).

 

47.        "The Disappearance of Grain Boundaries in Sintering," R.S. Berry, J. Bernholc and P. Salamon, Appl. Phys. Lett. 58, 595 (1991).

 

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 42, 2914 (1990).

 

49.        "Structure and Dynamics of Metal Clusters," J. Bernholc, D. Oh, D. Sullivan, and J.-Y. Yi, in On Clusters and Clustering: From Atoms to Fractals, edited by P. Reynolds, p. 127 (North Holland, 1993).

 

50.        "Structural Transitions in Aluminum Clusters," J.-Y. Yi, D. Oh, J. Bernholc, and R. Car, Chem. Phys. Lett. 174, 461 (1990).

 

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 43, 8113 (1991).

 

52.        "Donor Impurities, N-type Doping, and Impurity Diffusion in Diamond," J. Bernholc, S. A. Kajihara, and A. Antonelli, in Proc. 20th Intern. Conf. on the Physics of Semiconductors, edited by E. M. Anastassakis and J. D. Joannopoulos, World Scientific, p. 332 (1990).

 

53.        "Simulated Annealing Strategies for Molecular Dynamics," J.-Y. Yi, J. Bernholc, and P. Salamon, Comp. Phys. Comm. 66, 177 (1991).

 

54.        "Nitrogen and Potential N-type Dopants in Diamond," S. A. Kajihara, A. Antonelli, J. Bernholc, and R. Car, Phys. Rev. Lett. 66, 2010 (1991).

 

55.        "N-type Doping and Donor Incorporation in Diamond," J. Bernholc, S. A. Kajihara, and A. Antonelli, in New Diamond Science and Technology, edited by R. Messier, J. T. Glass, J. E. Butler, and R. Roy (Materials Research Society, Pittsburgh) p. 923 (1991).

 

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 Properties and Applications of SiC, Natural and Synthetic Diamond and Related Materials, Symp. Proc. of E-MRS, edited by A. A. Gippius, R. Helbig, and J. P. F. Sellschop, Mat. Sci. Eng. B11, 265 (1992).

 

57.        "Structure and Dynamics of Metal Clusters," J. Bernholc, J.-Y. Yi, and D. Sullivan, in Clusters and Cluster-Assembled Materials, edited by R. S. Averback, J. Bernholc, and D. L. Nelson, MRS Symposium Proceedings, vol 206, p. 209 (1991).

 

58.        "Quantum Molecular Dynamics of Solid C60," Q. Zhang, J.-Y. Yi, and J. Bernholc, in Clusters and Cluster-Assembled Materials, edited by R. S. Averback, J. Bernholc, and D. L. Nelson, MRS Symp. Proc. vol 206, p. 727 (1991).

 

59.        "Structure and Dynamics of Solid C60," Q. Zhang, J.-Y. Yi, and J. Bernholc, Phys. Rev. Lett. 66, 2633 (1991).

 

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. 219, 581 (1992).

 

61.        "Structural Distortions in Metal Clusters," J.-Y. Yi, D. J. Oh, and J. Bernholc, Phys. Rev. Lett. 67, 1594 (1991).

 

62.        "Structural Transitions in Metal Clusters," J. Bernholc, J.-Y. Yi, and D. J. Sullivan, Faraday Society Discussions 92, 217 (1991).

 

63.        "Theory of Zn-enhanced Disordering in GaAs/AlAs Superlattices," Q.-M. Zhang, C. Wang, and J. Bernholc, Materials Science Forum 83-87, 1356 (1991).

 

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 137 & 138, 307 (1991).

 

65.        "N-Type and P-Type Doping of Diamond - Past, Present, and Future," J. Bernholc, S. A. Kajihara, and A. Antonelli, in Surface Modification Technologies V, edited by T. S. Sudarshan and J. F. Braza, p. 273 (The Institute of Materials, London, 1992).

 

66.        "Precursors to C60 Fullerene Formation," C.J. Brabec, E. Anderson, B.N. Davidson, S.A. Kajihara, Q.-M. Zhang, J. Bernholc, and D. Tomanek, Rapid Comm., Phys. Rev. B 46, 7326 (1992).

 

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, 486 (1992).

 

69.        "Isomerization of C60 Fullerenes," J.-Y. Yi and J. Bernholc, J. Chem. Phys. 96, 8634 (1992).

 

70.        "Theory of Doping of Diamond," J. Bernholc, S. A. Kajihara, and A. Antonelli, in Wide Band-Gap Semiconductors, edited by T. D. Moustakas, J. I. Pankove, and Y. Hamakawa, MRS Proc. 242, 323 (1992).

 

71.        "Atomic Structure and Doping of Microtubules," J.-Y. Yi and J. Bernholc, Rapid Communications, Phys. Rev. B 47, 1708 (1993).

 

72.        "Impurity Incorporation and Doping of Diamond," S. A. Kajihara, A. Antonelli, and J. Bernholc, Physica B 185, 144 (1993).

 

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 Clusters and Fullerenes, edited by V. Kumar, T. P. Martin, and E. Tosatti, (World Scientific, Singapore, 1993) p. 83.

 

74.        "Defect States and Structural Disorder in a-Si," B. N. Davidson, G. Lucovsky and J. Bernholc, in Amorphous Silicon Technology - 1992, edited by M. J Thompson, Y. Hamakawa, P. G. Lecomber, A. Madan, and E. Schiff, MRS Proc. 258, 263 (1992).

 

75.        "Theory of Zn-Enhanced Disordering in GaAs/AlAs Superlattices," C. Wang, Q.-M. Zhang, and J. Bernholc, Phys. Rev. Lett. 69, 3789 (1992).

 

76.        "AsGa-XI as Models for the EL2 Center in GaAs," Q.-M. Zhang and J. Bernholc, Rapid Communications, Phys. Rev. B 47, 1667 (1993).

 

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 26, 74 (1993).

 

78.        "Reactivity, stability, and formation of fullerenes," J-.Y. Yi and J. Bernholc, Rapid Communications, Phys. Rev. B 48, 5724 (1993).

 

79.        "Structure and energetics of single and multilayer fullerene cages," A. Maiti, C. J. Brabec, and J. Bernholc, Phys. Rev. Lett. 70, 3023 (1993).

 

80.        "Structural defects and the shape of large fullerenes," C. J. Brabec, A. Maiti and J. Bernholc, Chem. Phys. Lett. 219, 473 (1994).

 

81.        "Impurity-enhanced disordering in superlattices," J. Bernholc, B. Chen, Q. Zhang, C. Wang, and B. Yakobson, Mat. Sci. Forum 143-147, 593 (1994).

 

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 49, 2985 (1994).

 

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. 2, 547 (1994).

 

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 50, 5803 (1994).

 

85.        "Structure of monoatomic steps on Si(100) surface", P. Boguslawski, Z. Zhang, Q. Zhang, and J. Bernholc, Phys. Rev. Lett. 72, 3694 (1994).

 

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 ab initio molecular dynamics study", Y-G. Hwang, P. Boguslawski, and J. Bernholc, MRS Symp. Proc. 327, 293 (1994).

 

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, 7, 1883 (1993).

 

89.        "Growth energetics of carbon nanotubes," A. Maiti, C. J. Brabec, C. M. Roland, and J. Bernholc, Phys. Rev. Lett. 73, 2468 (1994).

 

90.        "Native Defects in wurtzite GaN and AlN," P. Boguslawski, E. Briggs, T. A. White, M. G. Wensell, and J. Bernholc, in Diamond, SiC and Nitride Wide Bandgap Semiconductors, edited by C. H. Carter, Jr, G. Gildenblat, S. Nakamura, and R. J. Nemanich, MRS Symp. Proc. 339, 693 (1994).

 

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. 30, 167(1995).

 

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, S. K. Kajihara, and D. Sullivan, Proc. 22nd Conf. Phys. Semicond., edited by D. J. Lockwood, p. 2259 (World Scientific, 1995).

 

96.        "Surface Structures and Electron Affinities of Bare and Hydrogenated Diamond C(100) Surfaces," Z. Zhang, M. Wensell, and J. Bernholc, Phys. Rev. B 51, 5291 (1995).

 

97.        "Growth of Carbon Nanotubes: A Molecular Dynamics Study," C. J. Brabec, A. Maiti, C. Roland and J. Bernholc, Chem. Phys. Lett. 236, 150 (1995).

 

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. 75, 101 (1995).

 

99.        "Molecular Dynamics Studies of Nanotube Growth in a Carbon Arc," C. J. Brabec, A. Maiti, C. Roland, and J. Bernholc, MRS Symp. Proc., 329, 235 (1995).

 

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 51, 17255 (1995).

 

102.    "Large Scale Electronic Structure Calculations with Multigrid Acceleration," , E. L. Briggs, D. J. Sullivan and J. Bernholc, Phys. Rev. B 52, R5471 (1995).

 

103.    "Flourine-based mechanisms for ALE growth on diamond (110)," M. G. Wensell, Z. Zhang and J. Bernholc, Phys. Rev. Lett. 74, 4875 (1995).

 

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. 75, 296 (1995).

 

105.    "Structural flexibility of carbon nanotubes," S. Iijima, C. J. Brabec, A. Maiti, and J. Bernholc, J. Chem. Phys. 104, 2089 (1996).

 

106.    "Theory and simulations of nanotube growth," A. Maiti, C. J. Brabec, C. Roland, and J. Bernholc, Electrochem. Soc. Proc. 95, 108 (1995).

 

107.    "Theory of carbon nanotube growth," A. Maiti, C. J. Brabec, C. Roland, and J. Bernholc, Phys. Rev. B 52, 14850 (1995).

 

108.    "Pi-Bonded Reconstructions at Si- and C-terminated Surfaces of 2H-SiC: An Ab Initio Molecular Dynamics Study," Y. G. Hwang, B. Chen, P. Boguslawski, and J. Bernholc, J. Korean Phys. Soc. (Proc. Suppl.) 27, S190 (1994).

 

109.    "Nanomechanics of Carbon Tubes: Instabilities Beyond the Linear Response," B. I. Yakobson, C. J. Brabec, and J. Bernholc, Phys. Rev. Lett. 76, 2511 (1996).

 

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. 399, 511 (1996).

 

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. 69, 233 (1996).

 

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 54, 14362 (1996).

 

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 423, 465 (1996).

 

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 55, R7323 (1997).

 

119.    "Kinetics of Metal-Catalyzed Growth of Single-Walled Carbon Nanotubes," A. Maiti, C. J. Brabec, and J. Bernholc, Phys. Rev. B 55, R6097 (1997).

 

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 3, 173 (1996).

 

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 57, 7281 (1998).

 

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. 8, 341-348 (1997).

 

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, 15, 1144 (1997).

 

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. 65, 531 (1997).

 

129.    "Doping properties of C, Si, and Ge impurities in GaN and AlN," P. Boguslawski and J. Bernholc, Phys. Rev. B 56, 9496 (1997).

 

130.    "Polarization field effects on the electron-hole recombination dynamics in In0.2Ga0.8/In1-xGaxN multiple quantum wells," M. Buongiorno Nardelli, K. Rapcewicz and J. Bernholc, Appl. Phys. Lett. 71, 3135 (1997).

 

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. 80, 313 (1998).

 

133.    "Theory of surface morphology of wurtzite GaN (0001) surfaces," K. Rapcewicz, M. Buongiorno Nardelli, and J. Bernholc, Phys. Rev. B 56, R12725 (1997).

 

134.    "Mechanism of Strain Release in Carbon Nanotubes," M. Buongiorno Nardelli, B. I. Yakobson and J. Bernholc, Phys. Rev. B 57, R4277 (1998).

 

135.    "Segregation effects at vacancies in AlxGa1-xN and SixGe1-x alloys," P. Boguslawski and J. Bernholc, Phys. Rev. B 59, 1567 (1999).

 

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. 81, 1642 (1998).

 

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 59, 2234 (1999).

 

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. 59, 9771 (1999).

 

142.    "Theoretical bounds for multiwalled carbon nanotube growth," M. Buongiorno Nardelli, C. Roland and J. Bernholc, Chem. Phys. Lett. 296, 471 (1998).

 

143.    "Brittle and ductile behavior in carbon nanotubes," M. Buongiorno Nardelli, B. I. Yakobson and J. Bernholc, Phys. Rev. Lett. 81, 4656 (1998).

 

144.    "Interplay of Chemical and Strain Effects at Boron-doped Si(100)," M. Ramamoorthy, E. L. Briggs and J. Bernholc, Phys. Rev. B 59, 4813 (1999).

 

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 60, 8178 (1999).

 

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 60, 2488 (1999).

 

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. 83, 4132 (1999).

 

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 60, R16338 (1999).

 

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 17, 1691 (1999).

 

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. 166, 179 (2000).

 

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. 6, 1159 (1999).

 

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. 166, 224 (2000).

 

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 61, R16335 (2000).

 

155.    "Towards grid-based O(N) DFT methods: optimized non-orthogonal orbitals and multigrid acceleration," J.-L. Fattebert and J. Bernholc, Phys. Rev. B 62, 1713 (2000).

 

156.    "Step-induced optical anisotropy of Si(111):H surfaces," W. G. Schmidt and J. Bernholc, Phys. Rev. B, 61, 7604 (2000).

 

157.    "Ab initio phonon dispersions of wurtzite AlN, GaN and InN," C. Bungaro, K. Rapcewicz and J. Bernholc, Phys. Rev. B 61, 6720 (2000).

 

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 38, 1703 (2000).

 

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 61, 14194 (2000).

 

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 61, 10820 (2000).

 

163.    "Understanding reflectance anisotropy: Surface-state signatures and bulk-related features," W. G. Schmidt, F. Bechstedt, and J. Bernholc, J. Vac. Sci. Tech. B 18, 2215 (2000).

 

164.    "Terrace and step contributions to the surface optical anisotropy of Si(001)," W.G. Schmidt, F. Bechstedt and J. Bernholc, Phys. Rev. B 63, 45322 (2001).

 

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. 85, 4381 (2000).

 

167.    "Theoretical investigations of carbon nanotube growth," C. Roland, J. Bernholc, C. Brabec, M. Buongiorno Nardelli, and A. Maiti, Mol. Sim. 25, 1 (2000).

 

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 64, 245423 (2001).

 

169.    "Structural and electronic properties of tapered carbon nanotubes," V. Meunier, M. Buongiorno Nardelli, C. Roland, and J. Bernholc, Phys. Rev. B 64, 195419 (2001).

 

170.    "Ultimate strength of carbon nanotubes: a theoretical study," Q. Zhao, M. Buongiorno Nardelli and J. Bernholc, Phys. Rev. B 65, 144105 (2002).

 

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. 188, 1401 (2001).

 

173.    "Quantum Transport in Nanotube-Based Structures," M. Buongiorno Nardelli, J.-L. Fattebert, and J. Bernholc, Proc. Mat. Res. Soc. 706, Z8.2 (2002).

 

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. 507-510, 406 (2002).

 

176.    "Ab initio investigations of lithium diffusion in carbon nanotube systems," V. Meunier, C. Roland, J. Bernholc, Phys. Rev. Lett. 88, 075506 (2002).

 

177.    "Surface Segregation of Ge at SiGe(001) by Concerted Exchange Pathways," P. Boguslawski and J. Bernholc, Phys. Rev. Lett. 88, 166101 (2002).

 

178.    "Electronic and field emission properties of BN/C nanotube superlattices," V. Meunier, C. Roland, J. Bernholc, and M. Buongiorno Nardelli, Appl. Phys. Lett. 81, 46 (2002).

 

179.    "Cycloaddition reaction vs dimer cleavage at the Si(001): C5H8 interface," W. Lu, W. G. Schmidt and J. Bernholc, Phys. Rev. B 68, 115327 (2003).

 

180.    "Spontaneous polarization and piezoelectricity in boron nitride nanotubes," S. M. Nakhmanson, V. Meunier, J. Bernholc, M. Buongiorno Nardelli, Phys. Rev. B 67, 235406 (2003).

 

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 66, 085334 (2002).

 

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. 81, 5234 (2002).

 

183.    "First-Principles Study of Molecular Springs under Shear Deformation," H. S. Kang and J. Bernholc, J. Phys. Chem. 107, 1377 (2003).

 

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 68, 035329 (2003).

 

186.    Response to "Comment on `Intrinsic Electronic Transport Properties of Carbon Nanotube Y-junctions," V. Meunier, M. Buongiorno Nardelli, J. Bernholc, T. Zacharia, and C. Charlier, Appl. Phys. Lett. 83, 1676 (2003).

 

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. 92, 037201 (2004).

 

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 455/456, 764 (2004).

 

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. 234, 302 (2004).

 

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) 240, 91-98 (2003).

 

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. 92, 115504 (2004).

 

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 16, S4323 (2004).

 

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. 772, 1331 (2005).

 

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. 94, 037404 (2005), listed also in Virtual Journal of Biological Physics Research, February 1 (2005).

 

198.    "Carbon nanotube-metal cluster composites: a new road to chemical sensors?" Q. Zhao, M. Buongiorno Nardelli, W. Lu and J. Bernholc, Nano Letters 5, 847 (2005).

 

199.    "Non-equilibrium quantum transport properties of organic molecules on silicon," W. Lu, V. Meunier, and J. Bernholc, Phys. Rev. Lett. 95, 206805 (2005).

 

200.    "Fermi level effects on the electronic structure and magnetic couplings in (Ga,Mn)N," P. Bogusławski and J. Bernholc, Phys. Rev. B 72, 115208 (2005).

 

201.    "Properties of wurtzite w-MnN and of w-MnN inclusions in (Ga,Mn)N," P. Bogusławski and J. Bernholc, Appl. Phys. Lett. 88, 092502 (2006).

 

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. 94, 139702 (2005).

 

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 72, 115210 (2005).

 

206.    "Hydrogenation effects on the structural transition of C60," J.-Y. Yi and J. Bernholc, Chem. Phys. Lett. 403, 359 (2005).

 

207.    "Interfacial segregation and electrodiffusion of dopants in AlN/GaN superlattices," P. Boguslawski, N. Gonzalez Szwacki, and J. Bernholc, Phys. Rev. Lett. 96, 185501 (2006).

 

208.    "Density Functional Theory Studies of Quantum Transport in Molecular Systems," V. Meunier, W. Lu, B. G. Sumpter, J. Bernholc, Intern. J. Quantum Chem. 106, 3334 (2006).

 

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, 105, 147 (2007).

 

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 74, 195430 (2006). listed also in Virtual Journal of Nanoscale Science & Technology, December 4 (2006).

 

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, 76, 085108 (2007).

 

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, 99, 047801 (2007).

 

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. 128, 014101 (2008).

 

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. 128, 024708 (2008).

 

217.    "Doping-dependent negative differential resistance in hybrid organic/inorganic Si-porphyrin-Si junctions," F. J. Ribeiro, W. Lu, and J. Bernholc, ACS Nano 2, 1517 (2008).

 

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 77, 245102 (2008).

 

219.    "Recent developments and applications of the real-space multigrid method," J. Bernholc, M. Hodak, and W. Lu, J. Phys. Condens. Matter 20, 294205 (2008).

 

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. 106, 11576 (2009).

 

222.    "Edge states and optical transition energies in carbon nanoribbons," J. Jiang, W. Lu and J. Bernholc, Phys. Rev. Lett. 101, 246803 (2008).

 

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 80, 165432 (2009).

 

226.    "First-principles methodology for quantum transport in multiterminal junctions," K. K. Saha, W. Lu, J. Bernholc, V. Meunier, J. Chem. Phys. 131, 164105 (2009).

 

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.