Invited
Papers at Conferences
1.
"Scattering-Theoretic
Methods for Defects, Surfaces and Interfaces in Semiconductors," S.T.
Pantelides, J. Bernholc, J. Pollmann, and N.O. Lipari, Sanibel Symposium,
Palm Coast, Florida, March 1978.
2.
"Theory
of Point Defects in Semiconductors," J. Bernholc, S.T. Pantelides and
N.O. Lipari, Spring Meeting of the Electrochemical Society, Seattle,
Washington, May 1978.
3.
"Deep-Level
Calculations Using Green's Functions," N.O. Lipari, J. Bernholc and
S.T. Pantelides, Second "Lund" International Conference on
Deep-Level Impurities in Semiconductors, St. Maxime, France, May 1979.
4.
"Theory
of Electronic Structure of Point Defects," J. Bernholc, N.O. Lipari,
and S.T. Pantelides, Gordon Research Conference on Line and Point Defects
in Semiconductors, Meriden, New Hampshire, July 1979.
5.
"Theory
of Deep Impurities and Defects in Semiconductors," J. Bernholc, N.O.
Lipari, and S.T. Pantelides, APS March Meeting, New York, New York,
March 1980.
6.
"Theory
of Deep Impurities and Defects in Solids," S.T. Pantelides, J.
Bernholc and N.O. Lipari, Sanibel Symposium on Atomic, Molecular and Solid
State Theory, Palm Coast, Florida, March 1980.
7.
"Theory
of Deep Impurities and Defects in Semiconductors," S.T. Pantelides, J.
Bernholc and N.O. Lipari, The 15th Conference on the Physics of
Semiconductors, Kyoto, Japan, September 1980.
8.
"Theory
of Point Defects and Deep Impurities in Semiconductors," J. Bernholc,
N.O. Lipari and S.T. Pantelides, The 11th Conference on Defects and
Radiation Effects in Semiconductors, Tokyo, Japan, September 1980.
9.
"Identification
of Deep Centers in GaP," M. Scheffler, S.T. Pantelides, N.O. Lipari
and J. Bernholc, Third Lund International Conference on Deep-Level
Impurities in Semiconductors, Southbury, Connecticut, May 1981.
10.
"Pseudopotential
Calculations for Molecules," J. Bernholc, Second Workshop on Total Energy
Methods in Solid State Physics, Braunschweig, West Germany, December 1984.
11.
"Theory
of Cluster Aggregation in the Laser Vaporization Source: Formation and
Structure of Carbon Clusters," J. Bernholc and J.C. Phillips, ACS
Spring Meeting, New York,
New York, April 1986.
12.
"Mechanism
of Atomic Motion and the Energetics of Impurity Incorporation in Diamond,"
J. Bernholc and A. Antonelli, MRS Spring Meeting, San Diego, California,
April 1989.
13.
"Electronic
Structure Methods and Cluster Dynamics," J. Bernholc, Workshop on
Clusters, Telluride, Colorado,
July 1989.
14.
"Native
Defects and Doping in SiC and Diamond," J. Bernholc, A. Antonelli, S.
Kajihara, C. Wang, and R. F. Davis, APS March Meeting, Anaheim, California,
March 1990.
15.
"Cluster
Structures: Polyhedral to Lattice-Based," J. Bernholc, "Clusters
to Bulk" Workshop, Telluride, Colorado,
July 1990.
16.
"Theory
of Native Defects, Doping, and Diffusion in Diamond and SiC," J.
Bernholc, A. Antonelli, S. Kajihara, C. Wang, and R. F. Davis, Fall Meeting
of the European Materials Research Society, Strasbourg, November 1990.
17.
"Structure
and Dynamics of Metal Clusters," J. Bernholc, J.-Y. Yi, and D.
Sullivan, MRS Fall Meeting, Boston,
Massachusetts, November 1990.
18.
"Theory
of Impurities and Defects in Semiconductors," J. Bernholc, S. A.
Kajihara, C. Wang, Q.-M. Zhang, and A. Antonelli, 20th International School
on the Physics of Semiconducting Compounds, Jaszowiec, Poland,
May 1991.
19.
"Real-Space
Iterative Electronic Structure Calculations: A Multigrid-Based
Approach," D. J. Sullivan and J. Bernholc, The Third Annual Workshop
on Recent Developments in Electronic Structure Algorithms, Ithaca, New
York, June 1991.
20.
"N-Type
and P-Type Doping of Diamond - Past, Present, and Future," J.
Bernholc, S. A. Kajihara, and A. Antonelli, 5th Intern. Conf. on Surface
Modification Technologies, Birmingham,
England,
September 1991.
21.
"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, Intern. Symp. on the
Physics and Chemistry of Finite Systems - From Clusters to Crystals,
Richmond, Virginia, October 1991.
22.
"Theory
of Doping of Diamond," J. Bernholc, S. A. Kajihara, and A. Antonelli,
MRS Fall Meeting, Boston, Massachusetts, December 1991.
23.
"C60 Dynamics,
Isomerization, and Precursors", Q. Zhang, J.-Y. Yi, C. J. Brabec, S.
A. Kajihara, E. B. Anderson, B. N. Davidson, and J. Bernholc, The Fourth
Annual Workshop on Recent Developments in Electronic Structure Algorithms,
Raleigh, North Carolina, May 1992.
24.
"Formation,
Annealing, and Reactivity of C60 Fullerene Structures," J. Bernholc,
J.-Y. Yi, Q.-M. Zhang, C. J. Brabec, S. A. Kajihara, E. B. Anderson, and B.
N. Davidson, 181st Electrochemical Society Meeting, St. Louis, Missouri,
May 1992.
25.
"N-Type
Doping of Diamond," S. A. Kajihara, J. Bernholc, and A. Antonelli, 7th
Trieste Semiconductor Symposium on Wide-Band-Gap Semiconductors, Trieste,
Italy, June 1992.
26.
"Structure,
Dynamics, and Formation of Carbon and Aluminum Clusters," Q. Zhang,
J.-Y. Yi, and J. Bernholc, Adriatico Research Conference on Clusters and
Fullerenes, Trieste, Italy, June 1992.
27.
"Theory
of Impurity-Enhanced Interdiffusion in GaAs/AlAs Superlattices," Q.
Zhang, C. Wang, and J. Bernholc, Gordon Conference on Point Defects, Line
Defects and Interfaces in Semiconductors, Plymouth, NH, July 1992.
28.
"Quantum
Molecular Dynamics of Fullerenes and Buckytubes," J. Bernholc, J.-Y.
Yi, Q.-M. Zhang, C. J. Brabec, E.
B. Anderson, S. A. Kajihara, and B. N. Davidson, Annual Meeting of the
Southeastern Section of the APS, November 1992.
29.
"Theory
of Zn-Enhanced Disordering in GaAs/AlAs Superlattices," Q. Zhang, C.
Wang, and J. Bernholc, ASM-TMS Symposium on Diffusion in Semiconductors, Denver, Colorado,
February 1993.
30.
"Quantum
Molecular Dynamics of Fullerenes and Buckytubes," J. Bernholc, J.-Y.
Yi, Q.-M. Zhang, C. J. Brabec,
A. Maiti, E. B. Anderson, S. A. Kajihara, and B. N. Davidson, ACS Spring
Meeting, Denver, Colorado, April 1993.
31.
"Theoretical
Aspects of Fullerenes, Tubules, and Buckyonions," J. Bernholc (given
by J. L. Martins, due to knee injury), School on Organic Superconductors, Brasilia, Brazil, April 1993.
32.
"Quantum
Molecular Dynamics Simulations of Materials Properties," J. Bernholc,
Third Conference on Computational Research on Materials, Morgantown, West Virginia,
May 1993.
33.
"Structural
transformations, reactions, and electronic properties of fullerenes,
onions, and buckytubes," J. Bernholc, C. J. Brabec, A. Maiti, and
J.-Y. Yi, The First International Symposium on the Theory of Atomic and
Molecular Clusters, Oldenburg,
Germany,
June 1993.
34.
"Structure
of Si(001) surface with monoatomic steps," P. Boguslawski, Z. Zhang,
Q. Zhang, and J. Bernholc, European Research Conference on Electronic
Structure of Solids: Surfaces, Interfaces, and Localized Defects,
Thessaloniki, Greece, September 1993.
35.
"Structure,
energetics and shape of large fullerenes – implications for
buckyonions," A. Maiti, C. J. Brabec, and J. Bernholc, MRS Fall
Meeting, Boston, Massachusetts, November 1993.
36.
"Quantum
Molecular Dynamics Simulations of Materials," J. Bernholc, in Tutorial
NSF Supercomputer Centers: What do they offer, APS March Meeting, Pittsburgh, PA,
March 1994.
37.
"Theory
of Diffusion in GaAs/AlAs Superlattices," J. Bernholc, B. Chen, C.
Wang, and Q.-M. Zhang, APS March Meeting, Pittsburgh, Pennsylvania,
1994.
38.
"Ab initio and classical MD
simulations of diffusion and growth," J. Bernholc, P. Boguslawski, C.
J. Brabec, B. Chen, A. Maiti, C. Roland, Q. Zhang, and Z. Zhang, MRS Spring
Meeting, San Francisco, California, April 1994.
39.
"Calculated
Properties of Native Defects in Wurtzite GaN and AlN," P. Boguslawski,
E. L. Briggs, T. A. White, and J. Bernholc, Fifth Intern. Conf. on
Semi-Insulating III-V Compounds, Warsaw,
Poland,
June 1994.
40.
"Formation
Entropies of Defects in Semiconductors," S. A. Kajihara, D. Sullivan,
Q.-M. Zhang, and J. Bernholc, The Sixth Annual Workshop on Recent
Developments in Electronic Structure Algorithms, Santa Barbara, California,
June 1994.
41.
"Ab
Initio Molecular Dynamics on the Cray T3D," Q.M. Zhang, V. Shaffer, P.
Boguslawski, C.M. Roland, and J. Bernholc, The Sixth Annual Workshop on
Recent Developments in Electronic Structure Algorithms, Santa Barbara,
California, June 1994.
42.
"Structure
of steps on Si(100) surface and ad-atom diffusion," J. Bernholc, P.
Boguslawski, C. Roland, Q. Zhang, and Z. Zhang, Electronic Materials
Conference, Boulder, Colorado, June 1994.
43.
"Native
Defects and Impurities in Wide Gap Nitrides," P. Boguslawski, E.
Briggs, T. A. White, and J. Bernholc, Gordon Conference on Point Defects,
Line Defects and Interfaces in Semiconductors, Plymouth, NH, August 1994.
44.
"Theory
of Diffusion in Gaas/AlAs Superlattices,"
J. Bernholc, B. Chen, Q.-M. Zhang, C. Wang, S. K. Kajihara, and D.
Sullivan, 22nd Intern. Conf. on the Phys. of Semiconductors, Vancouver, Canada, August 1994.
45.
"Defects
- Overview," J. Bernholc, Second Workshop on Wide Bandgap Nitrides, St. Louis, MO,
October 1994.
46.
"Large
scale ab initio simulations of materials," J. Bernholc, P.
Boguslawski, E. L. Briggs, S. A. Kajihara, C. Roland, D. J. Sullivan, M.
Wensell, Q.-M. Zhang and Z. Zhang, Mardi Gras Conference on High
Performance Computing Technologies and Scientific Applications, Baton
Rouge, Louisiana, February, 1995.
47.
"Theory
of Native Defects and Doping in Wide Band Gap Nitrides," P. Boguslawski,
E. L. Briggs, M. Zochowski, and J. Bernholc, APS March Meeting, San Jose, California,
1995.
48.
"Large
scale electronic structure calculations using multigrid methods." E.
L. Briggs, D. J. Sullivan, and J. Bernholc, High Performance Computing
Symposium 95 at the Simulation Multi-Conference, Phoenix, Arizona, April
1995.
49.
"Native
defects in GaN," P. Boguslawski, E. L. Briggs, and J. Bernholc, 24th
International School on the Physics of Semiconducting Compounds, Jaszowiec,
Poland, May 1995.
50.
"Electronic
Structure Calculations on a Real Space Mesh with Multigrid
Acceleration," E. L. Briggs, D. J. Sullivan, C. J. Brabec, and J.
Bernholc, Seventh Annual Workshop on Recent Developments in Electronic
Structure Algorithms, St. Mary's City, Maryland, May 1995.
51.
"Theory
and simulations of nanotube growth," A. Maiti, C. J. Brabec, C.
Roland, and J. Bernholc, 187th Electrochemical Society Spring Meeting,
Reno, Nevada, May 1995.
52.
"Theory
of doping, electron affinity, and ALE growth of diamond," J. Bernholc,
S. A. Kajihara, M. G. Wensell, Z. Zhang, and A. Antonelli, Meeting of the
New England Section of the American Vacuum Society, Burlington,
Massachusetts, June 1995.
53.
"Ab
initio studies of the diffusion of Si ad-atoms over flat and stepped
Si(100) surfaces," C. Roland, Q.-M. Zhang, M. G. Wensell, P.
Boguslawski, and J. Bernholc, Fourth International Conference on Advanced
Materials, Cancun, Mexico, August 1995.
54.
"Ab
Initio Simulations of Materials," J. Bernholc, PATP Scientific
Conference, Pasadena, California, August 1995.
55.
"Ab Initio Simulations of
Materials," J. Bernholc, P. Boguslawski, C. Brabec, E. L. Briggs, A.
Maiti, C. Roland, D. J. Sullivan, M. Wensell, Q.-M. Zhang and Z. Zhang,
International Symposium on the Science and Technology of Atomically Engineered
Materials, Richmond, Virginia, November 1995.
56.
"Simulations
of crystal growth: Step flow and low-temperature growth," C. Roland,
G. H. Gilmer, Q.-M. Zhang, P. Boguslawski, and J. Bernholc, MRS Fall
Meeting, Boston, Massachusetts, December 1995.
57.
"Electronic
Structure Calculations on a Real Space Mesh with Multigrid
Acceleration," D. J. Sullivan,
E. L. Briggs, C. J. Brabec, and J. Bernholc, MRS Fall Meeting, Boston, Massachusetts,
December 1995.
58.
"Growth
Properties of Nanotubes," C. J. Brabec, A. Maiti, C. Roland,
and J. Bernholc, MRS Fall Meeting, Boston, Massachusetts, December 1995.
59.
"(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 Fall Meeting, Boston, Massachusetts, December 1995.
60.
"Real
space multigrid methods for large scale calculations," J. Bernholc, E.
L. Briggs, D. J. Sullivan and C. J. Brabec, Total Energy and Force
Workshop, Paris, France, January 1996.
61.
"Theory
of Nitrides," J. Bernholc, P. Boguslawski, E. L. Briggs, M. Buongiorno
Nardelli, B. Chen, K. Rapcewicz, B. Yakobson, and Z. Zhang, Third Workshop
on Wide Bandgap Nitrides, St. Louis, Missouri, March 1996.
62.
"Theory of Carbon Nanotube Growth and Bending," A.
Maiti, C. J. Brabec, C. Roland, and J. Bernholc, APS March Meeting, St. Louis, Missouri, 1996.
63.
"Multigrid Methods in Electronic Structure
Calculations," E. L. Briggs, D. J. Sullivan, and J. Bernholc, APS March
Meeting, St. Louis, Missouri, 1996.
64.
"Theory
of native defects, surfaces and interfaces of GaN, AlN, and SiC," J.
Bernholc, P. Boguslawski, E. L. Briggs, M. Buongiorno Nardelli, B. Chen, K.
Rapcewicz, and Z. Zhang, MRS Spring Meeting, San Francisco, California,
April 1996.
65.
"Theory
of Surfaces and Interfaces in Wide Gap Nitrides," K. Rapcewicz, B.
Chen, Z. Zhang, and J. Bernholc, Spring Meeting of the Electrochemical
Society, Los Angeles, California, May 1996.
66.
"Evaluation
of Surface Energies Along Low Symmetry Directions," K. Rapcewicz, B.
Chen, B. Yakobson, and J. Bernholc, Eight Annual Workshop on Recent
Developments in Electronic Structure Algorithms, Minneapolis, Minnesota,
June 1996.
67.
"Growth
and Elastic Properties of Nanotubes," A. Maiti, C. Brabec, C. Roland,
B. Yakobson, and J. Bernholc, Eight Annual Workshop on Recent Developments
in Electronic Structure Algorithms, Minneapolis, Minnesota, June 1996.
68.
"Real-Space
Multigrid Methods in Electronic Structure Calculations," E. L. Briggs,
D. J. Sullivan, and J. Bernholc, CECAM Workshop on Grid, Multigrid and
Wavelet Methods in Electronic Structure Calculations, Lyon, France, July
1996.
69.
"Ab
Initio Simulations of the Si (100) Surface: Step Flow and Melting," C.
Roland, M. Wensell, Q.M. Zhang, P. Boguslawski and J. Bernholc, Workshop on
Dynamics of Crystal Surfaces and Interfaces, Traverse City, Michigan,
August 1996.
70.
"DFT
Simulations Using a Real Space Grid," J. Bernholc, C. Brabec, E. L.
Briggs, M. Buongiorno Nardelli, K. Rapcewicz, C. Roland, D. J. Sullivan,
and M. Wensell, Eighth International Workshop on Computational Condensed
Matter Physics: Total Energy and Force Methods, Trieste, Italy, January
1997.
71.
"Theory
of Surfaces and Interfaces In Wide-Gap Nitrides," M. Buongiorno
Nardelli, K. Rapcewicz, and J. Bernholc, Workshop on Wide Band Gap
Semiconductors: Defects and Fundamental Parameters, Research Triangle Park, NC,
January 1997.
72.
"Development
and Applications of Real-Space Multigrid Methodology for Large-Scale
Electronic Structure Problems" (plenary), J. Bernholc, E. L. Briggs,
D. J. Sullivan, C. J. Brabec, M. Buongiorno Nardelli, K. Rapcewicz, C.
Roland and M. Wensell, 37th Sanibel Symposium, Quantum Theory Project, St.
Augustine, Florida, March 1997.
73.
"Real-Space
Multigrid Calculations for Surfaces, Interfaces, and Proteins," J.
Bernholc, C. Brabec, E. L. Briggs, M. Buongiorno Nardelli, K. Rapcewicz, C.
Roland,and M. Wensell, APS March Meeting, Kansas City, Missouri, March
1997.
74.
"Theory
of Surfaces and Interfaces In Wide-Gap Nitrides," K. Rapcewicz, M.
Buongiorno Nardelli, and J. Bernholc, APS March Meeting, Kansas City, Missouri,
March 1997.
75.
"Simulations
of Materials at Multiple Length and Time Scales," J. Bernholc, C.
Brabec, E. L. Briggs, M. Buongiorno Nardelli, K. Rapcewicz, C. Roland, M.
Wensell, and B. I. Yakobson, Workshop on Dynamics of Microstructural
Evolutions, Ann Arbor, Michigan, April 1997.
76.
"Nanomechanics
of Carbon Tubules and Their Self-Assembled 3D Arrays," B .I. Yakobson,
M. P. Campbell, C. J. Brabec, and J. Bernholc, 213th National ACS Meeting,
San Francisco, April 1997.
77.
"Structural
Mechanics, Stiffness and Strength of Carbon Nanotubes," B. I.
Yakobson, M. Buongiorno Nardelli, M.-P. Campbell,
C. J. Brabec, and J. Bernholc, ECS 191st Meeting, Montreal, May 1997.
78.
"Theory
of Growth and Mechanical Properties of Carbon Nanotubes," J. Bernholc,
C. J. Brabec, M. Buongiorno Nardelli, M.-P. Campbell,
A. Maiti, C. Roland, and B. I. Yakobson, Workshop on Carbon Nanotubes -
Opportunities, Requirements and Challenges, Houston, May 1997.
79.
"Theory
of surfaces and interfaces in wide-gap nitrides," M. Buongiorno
Nardelli, K. Rapcewicz, and J. Bernholc, The Ninth Annual Workshop on
Recent Developments in Electronic Structure Algorithms, Ithaca, New York,
May 1997.
80.
"Real-Space
Multigrid Calculations for Surfaces, Interfaces, and Proteins," E. L.
Briggs, C. J. Brabec, D. J. Sullivan, M. G. Wensell, and J. Bernholc,
Symposium on Quantum Theory and Simulation of Bulk, Surface and Interface
Phenomena, Raleigh, NC, June 1997.
81.
"Theory
of Growth and Mechanical Properties of Carbon Nanotubes," J. Bernholc,
C. J. Brabec, M. Buongiorno Nardelli, M.-P. Campbell, A. Maiti, C. Roland,
and B. I. Yakobson, Workshop on the Science of Carbon Nanotubes, Lexington,
Kentucky, July 1997.
82.
"A
Real-Space Multigrid Approach to Large-Scale Electronic Structure
Calculations," J. Bernholc, E. L. Briggs, D. J. Sullivan, C. J. Brabec
and M. Wensell, SIAM Annual Meeting, Stanford, California, July 1997.
83.
"Surfaces
of Semiconductor Alloys by ab-initio calculations," First
International Symposium on Surface Spectroscopy and Related Methods, P.
Boguslawski and J. Bernholc, Poznan, Poland, July 1997.
84.
"Real-Space
Multigrid Calculations for Surfaces, Nanotubes and Proteins," J.
Bernholc, E. L. Briggs, C. Bungaro, M. Buongiorno Nardelli, M. Ramamoorthy,
K. Rapcewicz, C. Roland, M. G. Wensell, B. I. Yakobson, C. J. Brabec and D.
J. Sullivan, Workshop on Computational Materials Physics in the Southeast,
Nashville, Tennessee, November 1997.
85.
"Theory
of Surfaces, Adsorbates, Heterostructures, Defects and Ordering in Nitride
Semiconductors," K. Rapcewicz, P. Boguslawski, E. L. Briggs, C.
Bungaro, M. Buongiorno Nardelli and J. Bernholc, workshop on Surface
Morphology, Interfaces, and Growth of the III-Nitrides, Ringberg Castle, Germany,
January 1998.
86.
"Real-Space
Multigrid Calculations for Surfaces, Nanotubes and Proteins," J.
Bernholc, E. L. Briggs, C. Bungaro, M. Buongiorno Nardelli, M. Ramamoorthy,
K. Rapcewicz, C. Roland, M. G. Wensell, B. I. Yakobson, C. J. Brabec and D.
J. Sullivan, Symposium on Atomic-Level Simulation of Materials: New Methods
and Novel Applications,Annual ASM/TMS meeting, San Antonio, Texas, February
1998.
87.
"Donors,
Defects, and Surface Segregation in AlxGa1-xN
Alloys," P. Boguslawski, K. Rapcewicz, E. L. Briggs and J. Bernholc,
APS March Meeting, Los Angeles, California (1998).
88.
"Wide-gap
nitrides: from growth morphology to device behavior," M. Buongiorno
Nardelli, K. Rapcewicz, C. Bungaro, E. L. Briggs and J. Bernholc, APS March
Meeting, Los Angeles, California (1998).
89.
"Atomistic
simulations of carbon nanotube yield and fragmentation,". B. I.
Yakobson, M. Buongiorno Nardelli, C. J. Brabec, J. Bernholc,
Electrochemical Society Spring Meeting, San Diego, California, May 1998.
90.
"Growth,
Closure, and Breakage Mechanisms of Nanotubes," J. Bernholc, M.
Buongiorno Nardelli, C. J. Brabec, A. Maiti, C. Roland and B. I. Yakobson,
The Tenth Annual Workshop on Recent Developments in Electronic Structure
Algorithms, Philadelphia, Pennsylvania, May 1998.
91.
"Theory
of Growth and Mechanical Properties of Nanotubes," M. Buongiorno
Nardelli, C. Roland, B. I. Yakobson and J. Bernholc, XIV Congress of the
Italian Physical Society, Vicenza, Italy, May 1998.
92.
"Doping and segregation effects in AlGaN systems,"
P. Boguslawski and J. Bernholc, Tenth
International Conference on Semiconducting and Insulating Materials,
Berkeley, California, June 1998.
93.
"Growth
Mechanisms of Carbon Nanotubes," J. Bernholc, C. J. Brabec, M.
Buongiorno Nardelli, A. Maiti, and C. Roland, CECAM Workshop on Simulation
of Carbon and Composite BxCyNz Nanotubes,
Lyon, France, September 1998.
94.
"Plasticity,
Fracture and Mechanical Load in Carbon Nanotubes," M. Buongiorno
Nardelli, B. I. Yakobson and J. Bernholc, CECAM Workshop on Simulation of
Carbon and Composite BxCyNz Nanotubes,
Lyon, France, September 1998.
95.
"Massively
Parallel Simulations of Surfaces and Nanotubes," J. Bernholc, E.
L. Briggs, C. Bungaro, M. Buongiorno Nardelli, M. Ramamoorthy, K.
Rapcewicz, C. Roland, M. G. Wensell, and B. I. Yakobson. Southeastern
Regional Meeting of the American Chemical Society, Research Triangle
Park, November 1998.
96.
"Ab
initio molecular dynamics: real space approaches and methodology," C.
Roland, J. Bernholc, E.L. Briggs and D. Sullivan, Research school on
computational methods in condensed matter physics, Sjoekulla, Finland,
October 1998.
97.
"Kinetics
and growth of diverse material systems: Si (100) step flow and carbon
nanotubes," C. Roland, J. Bernholc, C. Brabec, E.L. Briggs, M.
Buongiorno Nardelli, A. Maiti and M.G. Wensell, Research school on
computational methods in condensed matter physics, Sjoekulla, Finland,
October 1998.
98.
"Mechanical
properties of carbon nanotubes," M. Buongiorno Nardelli, D.
Orlikowsky, C. Roland, B.Yakobson and J. Bernholc, Ninth International
Workshop on Computational Condensed Matter Physics: Total Energy and Force
Methods, Trieste, Italy, January 1999.
99.
"Theory
of growth and mechanical properties of nanotubes," J. Bernholc, M.
Buongiorno Nardelli, C. Roland and B. I. Yakobson, APS Centennial Meeting,
Atlanta, March 1999.
100. "Surface effects in impurity
incorporation, alloying and the formation of inversion domains in
GaN," K. Rapcewicz, P. Boguslawski, C. Bungaro and J. Bernholc, APS
Centennial Meeting, Atlanta, March 1999.
101. "Large-Scale Simulations and
Design of Nanoscale Materials and Devices: Structural, Mechanical and
Electrical Properties of Nanotubes," J. Bernholc, E. L. Briggs, M.
Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, and C. Roland,
Engineering Foundation Conference on Nanocomposite Materials: Design and
Applications, Girdwood,
Alaska, March 1999.
102. "Non-orthogonal Localized
Orbitals for Large-Scale Density-Functional Calculations with Multigrid
Acceleration," J.-L. Fattebert and J. Bernholc, The Eleventh Annual
Workshop on Recent Developments in Electronic Structure Algorithms, Urbana-Champaign, Illinois, May 1999.
103. "Electronic Transport from
Localized Orbital Hamiltonians: Application to Carbon Nanotubes," M.
Buongiorno Nardelli, J.-L. Fattebert and J. Bernholc, The Eleventh Annual
Workshop on Recent Developments in Electronic Structure Algorithms, Urbana-Champaign, Illinois, May 1999.
104. "Computational Materials Science
at NCSU: Towards Commodity Supercomputing," E. L. Briggs, M. Wensell
and J. Bernholc, 5th Annual LinuxExpo, 1st Annual
ExtremeLinux Track, Raleigh, North Carolina, May 1999.
105. "Mechanical Properties and
Transport in Carbon Nanotubes," J. Bernholc, M. Buongiorno Nardelli,
J.-L. Fattebert, D. Orlikowski, R. Roland and Q. Zhao, International
Workshop on the Science and Application of Nanotubes, East Lansing,
Michigan, July 1999.
106. "Mechanical properties of carbon
nanotubes," M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C.
Roland and J. Bernholc, Fullerenes 99, Castera Verduzan, France, August
1999.
107. "Atomic Transformations and
Quantum Transport in Carbon Nanotubes," J. Bernholc, M. Buongiorno
Nardelli, J.-L. Fattebert, D. Orlikowski, R. Roland and Q. Zhao, Workshop
on Nanotechnology in Carbon and Related Materials, Brighton, United
Kingdom, September 1999.
108. "Atomic Transformations and
Quantum Transport in Carbon Nanotubes," J. Bernholc, M. Buongiorno
Nardelli, J.-L. Fattebert, D. Orlikowski, R. Roland, F. Rose and Q. Zhao,
MRS Fall Meeting, Boston,
November 1999.
109. "Surface Optical Anisotropy From
Ab Initio Calculations," W. G. Schmidt, E. L. Briggs, J Bernholc and F
Bechstedt, MRS Fall Meeting, Boston, November 1999.
110. "Surface Optical Anisotropy From
Ab Initio Calculations," W. G. Schmidt, J Bernholc and F Bechstedt,
27th Conference on the Physics and Chemistry of Semiconductor Interfaces,
Salt Lake City, Utah, January 2000.
111. "Massively Parallel Ab Initio
Simulations for Surfaces and Nanotubes," J. Bernholc, E. L. Briggs, M.
Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland, W. G.
Schmidt, Q. Zhao, and F. Bechstedt, Mardi Gras Conference on Materials
Design: Experimental and Computational Challenges, Baton Rouge, Louisiana,
March 2000.
113.112.
"Ab
initio simulations of semiconductors and fullerenes," J. Bernholc, E.
L. Briggs, M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C.
Roland, W. G. Schmidt, Q. Zhao, and F. Bechstedt, workshop entitled
"Fifteen years of the Car-Parrinello method in Physics and Chemistry,"
Minneapolis, Minnesota, March 2000.
113. "Surface Optical Anisotropy From
Ab Initio Calculations," W. G. Schmidt, J Bernholc and F Bechstedt,
APS March Meeting, Minneapolis,
Minnesota, March 2000.
114. "Theory of electronic and
transport properties of carbon nanotubes," M. Buongiorno Nardelli,
J.-L. Fattebert, D. Orlikowski, C. Roland and J. Bernholc, APS March
Meeting, Minneapolis, Minnesota, March 2000.
115. "Large-scale, massively parallel
quantum molecular dynamics simulations: applications to surfaces and
nanotubes," J. Bernholc, E. L. Briggs, M. Buongiorno Nardelli, W. G.
Schmidt, D. J. Sullivan, C. Roland
and M. Wensell, NATO Workshop on Multiscale Computational Methods in
Chemistry and Biology, Eilat, Israel, April 2000.
116. "Mechanical deformations and
electronic transport in carbon nanotubes," M. Buongiorno Nardelli,
J.-L. Fattebert, D. Orlikowski, C. Roland, B. Yakobson and J. Bernholc, MRS
Spring Meeting, San Francisco, California, April 2000.
117. "Multigrid methods
in ab initio simulations of
materials," J. Bernholc, E. L. Briggs, M. Buongiorno Nardelli, J.-L.
Fattebert, W. G. Schmidt, Q. Zhao, and F. Bechstedt, 3rd SIAM Conference on Mathematical
Aspects of Materials Science, Philadelphia, Pennsylvania, May 2000.
118. "Large-Scale Calculations in Condensed
Matter Physics: Methods and Examples," J. Bernholc, 39th International School
on the Physics of Semiconducting Compounds, Jaszowiec, Poland,
May 2000.
119.
"Theory
of electronic and transport properties of carbon nanotubes," M.
Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland and J.
Bernholc, Psi-k Conference, Schwäbisch Gmünd, Germany, August 2000.
120. "Polarization and strain effects at interfaces,"
J. Bernholc, P. Boguslawski, M.
Buongiorno Nardelli, and K. Rapcewicz, Workshop on Polarization
Effects on Semiconductors, Glacier Park, Montana, August 2000.
121. "Atomic transformations,
strength, plasticity and electron transport in strained carbon nanotubes,"
J. Bernholc, M. Buongiorno Nardelli, D. Orlikowski, C. Roland and Q. Zhao,
European Science Foundation Workshop on Fiber Fracture, Palma de Mallorca,
Spain, October 2000.
122. "Quantum Transport in
Nanotube-Based Structures," M.
Buongiorno Nardelli, J.-L. Fattebert, V. Meunier, and J. Bernholc, Mardi
Gras Conference on "Multiscale Simulation, Theoretical, and
Experimental Approaches to Deformation, Friction, Fatigue, and Fracture,
Baton Rouge, Louisiana, February 2001.
123.
"Theoretical
Studies of Carbon Nanotubes: Atomic Deformations and Quantum
Transport," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, V.
Meunier, D. Orlikowski, C. Roland, and Q. Zhao, APS March Meeting, Seattle,
March 2001.
124. "Realistic
calculations of surface optical properties: The influence of defects,
self-energy and excitonic effects," W. G. Schmidt, P. H. Hahn, F. Bechstedt,
W. Lu, E. L. Briggs, and J Bernholc, Thirteenth
Annual Workshop on Recent Developments in Electronic Structure Algorithms,
Princeton, New Jersey, June 2001.
125. "Theoretical
studies of quantum transport, pyro- and piezo-electric effects and lithium
intercalation," J. Bernholc, M. Buongiorno
Nardelli, J.-L. Fattebert, V. Meunier, C. Roland, and Q. Zhao, International
Workshop on the Science and Application of Nanotubes 'Nanotubes 01',
Potsdam, Germany, July 2001.
126. "Atomic transformations, strength,
plasticity and electron transport in carbon nanotubes," J. Bernholc,
M. Buongiorno Nardelli, V. Meunier, D. Orlikowski, C. Roland and Q. Zhao,
Symposium on Modeling and Simulation of Micro and Nano Systems, 6th U.S.
National Congress on Computational Mechanics, Dearborn, Michigan, August
2001.
127. "Theoretical investigations of
quantum transport, pyroelectric effects and Li intercalation in
nanotubes," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, V.
Meunier, C. Roland, and Q. Zhao, Workshop on Nanotechnology in Carbon and
Related Materials, Brighton, United Kingdom, September 2001.
128. "Grid-optimized localized
orbitals and nearly O(N) ab initio calculations of quantum conductance,"
J. Bernholc, M. Buongiorno Nardelli, and J.-L. Fattebert, CECAM Workshop on
local orbitals and linear-scaling ab initio calculations, Lyon, France,
September 2001.
129. "Nanotube Electronic and
Transport Properties," J. Bernholc, M. Buongiorno Nardelli, J.-L.
Fattebert, D. Orlikowski, C. Roland and Q. Zhao, IUVSTA 15th International
Vacuum Congress, San Francisco, October 2001.
130. "Atomic Transformations,
Electronic Properties and Quantum Transport in Nanotubes," J.
Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, V. Meunier, C. Roland
and Q. Zhao, 68th Annual Meeting of the Southeastern Section of the APS, Charlottesville, Virginia,
November 2001.
131. "Quantum transport in
nanotube-based structures," M. Buongiorno Nardelli, J.-L. Fattebert
and J. Bernholc, MRS Fall Meeting, Boston,
November 2001.
132. "Surface optical
properties calculated from first principles: The influence of defects,
self-energy and excitonic effects," W.G. Schmidt, P.H. Hahn, F. Bechstedt, W. Lu, J. Bernholc, APS
March Meeting, Indianapolis, Indiana, 2002.
133. "Multigrid DFT calculations, optimized
localized orbitals and nearly O(N) calculations
of quantum transport," J. Bernholc, E. L. Briggs, M. Buongiorno
Nardelli, J.-L. Fattebert, W. Lu, V. Meunier, S. Nakhmanson, W. G. Schmidt,
and Q. Zhao, Workshop on Linear Scaling Electronic Structure Methods,
Institute for Pure and Applied Mathematics, University of California Los
Angeles, April 2002.
134. "Mechanical
Transformations, Strength, Pyroelectricity, and Electron Transport in Nanotubes," J. Bernholc, M.
Buongiorno Nardelli, V. Meunier, S. Nakhmanson, D. Orlikowski, C. Roland and Q.
Zhao, 2002 International Conference on
Computational Nanoscience and Nanotechnology, San
Juan, Puerto Rico, April 2002.
135. "Quantum mechanics on the
nanoscale: from electronic structure to virtual materials," J.
Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, V. Meunier, S.
Nakhmanson, C. Roland, W. G. Schmidt, and Q.
Zhao, DOE Workshop on Theory
and Modeling in Nanoscience, San Francisco, California, May 2002.
136. "Electronic,
Structural, and Transport Properties of Nanotubes," J. Bernholc, M.
Buongiorno Nardelli, V. Meunier, S. Nakhmanson, C. Roland, and Q.
Zhao, Workshop on Computational Nanotechnology: Industrial Relevance and Applications, Washington, DC, May 2002.
137. "Polarization effects in
nanotube structures," M. Buongiorno Nardelli, J. Bernholc, A. Calzolari,
N. Marzari, V. Meunier, S. Nakhmanson, C. Roland, I. Souza, Fourteenth
Annual Workshop on Recent Developments in Electronic Structure Algorithms,
Berkeley, California, June 2002.
138. "Atomic Transformations,
Electronic Properties And Quantum Transport In Nanotubes, J. Bernholc, M.
Buongiorno Nardelli," V. Meunier, S. Nakhmanson, C. Roland and Q.
Zhao, 54th Southeast Regional Meeting of
the American Chemical Society, Charleston, South Carolina, November 2002.
139. “Identification of Surface Structures by Their
Optical Signatures: Calculations and Comparisons with Experiment,” J.
Bernholc, W. Lu, W. G. Schmidt, S. Wang, and P. Hahn, 30th Conference on
the Physics and Chemistry of Semiconductor Interfaces, Salt Lake City,
Utah, January 2003.
140. “Designing novel polar materials
through computer simulations,” S. Nakhmanson, M. Buongiorno-Nardelli and J.
Bernholc, Mardi Gras Physics Conference, Louisiana State University, Baton
Rouge, LA, February 2003.
141. "Large-Scale
Multigrid Simulations of Novel Materials and Nanoscale Devices," J.
Bernholc, E. L. Briggs, M. Buongiorno Nardelli, J.-L. Fattebert, W. Lu, V.
Meunier, S. Nakhmanson, W. G. Schmidt, and Q. Zhao, 225th ACS National Meeting, New
Orleans, Louisiana, March
2003.
142. “Quantum Transport Theory in Carbon
Nanostructures,” V. Meunier, W. Shelton,
T. Zacharia, J.-C. Charlier, C. Roland, J. Bernholc, M. Buongiorno
Nardelli, 2003 MRS Spring Meeting, San Francisco, California, April 2003.
143. "DFT-optimized localized orbitals and nearly
O(N) calculations of quantum transport," J. Bernholc, M. Buongiorno
Nardelli, J.-L. Fattebert, W. Lu, and Q. Zhao, CECAM-ESF/Psi-k Workshop on
Electronic Transport in Molecular Systems, Lyon, France,
June 2003.
144. "An
interdisciplinary multiscale education of today's science/engineering
students", C. Roland, C. Sagui, and J. Bernholc, International
Research Training Group: Self-Assembled Nanostructures Workshop, TU-Berlin, Germany, June 2003.
145. "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, 3rd International Conference on
Spectroscopic Ellipsometry- ICSE-3, Vienna, Austria, July 2003.
146. “Simulations of nanomaterials,” J.
Bernholc , Fall Creek Falls Workshop on High-End Computing in Science and
Engineering, Fall Creek Falls, TN, October 2003.
147. "Theory
and simulations of nanotubes, nanowires and complex surface structures, J.
Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, W. G. Schmidt, S. Wang
and Q. Zhao, Materials
and Modeling for Information Technology, Baton Rouge, LA, February 2004.
148. "Theory
and simulations of nanotubes, nanowires and ferroelectric polymers,"
J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. Nakhmanson, W.
G. Schmidt, S. Wang and Q. Zhao, Indo-US workshop on Nanoscale materials:
From Science to Technology, Puri, India, April 2004.
149. "Theory
and simulations of nanotubes, nanowires and ferroelectric polymers,"
J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. Nakhmanson, W.
G. Schmidt, S. Wang and Q. Zhao, MRS Spring Meeting, San Francisco, April
2004.
150.
"Simulations of nanotube-based
structures and devices," J. Bernholc, M. Buongiorno Nardelli, W. Lu,
V. Meunier, S.
Nakhmanson and Q. Zhao, Conference on
Foundations of Nanoscience: Self-assembled Architectures and Devices,"
Snowbird, Utah, April 2004.
151. "Mechanical and Polarization
Properties of Nanostructures," J. Bernholc, M. Buongiorno Nardelli, V.
Meunier, S. Nakhmanson, and Q. Zhang, 3rd International Conference on Computational
Modeling and Simulation of Materials, Special Symposium “Modeling and Simulating
Materials Nanoworld,” Acireale (CT), Sicily, Italy, June 2004.
152. "Atomic Scale Design of
Nanostructures," J. Bernholc, M. Buongiorno Nardelli, W. Lu, V.
Meunier, S. Nakhmanson, W. G. Schmidt, S. Wang, and Q. Zhao, Southeastern
Regional Meeting of the American Chemical Society, Research Triangle Park,
November 2004.
153. "Atomic
Scale Design of Nanostructures," J. Bernholc, M. Buongiorno Nardelli,
W. Lu, V. Meunier, S. Nakhmanson, W. G. Schmidt, S. Wang, and Q. Zhao, MRS
Fall Meeting, Boston, Massachusetts, November 2004.
154. "Multigrid Simulations of
Nanoscale Materials and Devices," J. Bernholc, E. L. Briggs, M.
Buongiorno Nardelli, J.-L. Fattebert, P. Hahn, W. Lu, V. Meunier, S.
Nakhmanson, W. G. Schmidt, and Q. Zhao, SIAM Conference on Computational
Science & Engineering, Orlando, Florida, February 2005.
155. "Multigrid Simulations of
Nanoscale Materials and Devices," J. Bernholc, W. Lu, M. Buongiorno
Nardelli, V. Meunier, S. Nakhmanson, P. Hahn, W. G. Schmidt, and Q. Zhao,
CECAM/ESF/PsiK Workshop on "State-of-the-art, developments and
perspectives of real-space electronic structure techniques in condensed
matter and molecular physics," Lyon, France, June 2005.
156. "Non-equilibrium
quantum transport in nanoscale devices: an efficient O(N) approach,"
W. Lu, V. Meunier, S. Wang, Q. Zhao, and J. Bernholc, Seventeenth
Annual Workshop on Recent Developments in Electronic Structure Algorithms,
Ithaca, New York, June 2005.
157. “Linear-scaling DFT calculations of
electronic structure and quantum transport,” W. Lu, V. Meunier, S. Wang, Q.
Zhao, and J. Bernholc, The Second National Leadership Computational
Facility Computational Chemistry Workshop, Oak Ridge, Tennessee, August
2005.
158. “Atomic
Scale Design of Nanostructures,” J.
Bernholc, W. Lu, S. Nakhmanson, M. Buongiorno Nardelli, V. Meunier, P.
Hahn, W. G. Schmidt, S. Wang, and Q. Zhao, Workshop on Functional
Materials, Athens, Greece, September 2005.
159. “Atomic
Scale Design of Nanostructures,” J.
Bernholc, W. Lu, S. Nakhmanson, M. Buongiorno Nardelli, V. Meunier, P.
Hahn, W. G. Schmidt, S. Wang, and Q. Zhao, Workshop on Multiscale Modeling
in Condensed Matter and Materials Sciences, Institute for Pure and Applied
Mathematics, University of California, Los Angeles, California, October
2005.
160. "Density
Functional Theory Studies of Quantum Transport in Molecular Systems, V. Meunier, W. Lu, B. G. Sumpter,
J. Bernholc, 46th Sanibel Symposium, St. Simons Island, Florida, February 2006.
161. "Molecular
Nanoelectronics : Simulating and Designing Devices on the Nanoscale,"
V. Meunier, B. Sumpter, W. Lu, and J. Bernholc, “2006: Frontiers in
Chemical Physics Workshop,” University
of Tennessee, Knoxville, February 2006.
162. "Quantum transport in
nanodevices," J. Bernholc, W. Lu, M. Buongiorno Nardelli, G. Kim, V.
Meunier, F. Ribeiro, S. Wang, and Q. Zhao, 3rd Annual Conference on Foundations of Nanoscience:
Self-assembled Architectures and Devices, Snowbird, Utah, April 2006.
163. "Modeling of Electronic and
Transport Properties," J. Bernholc, W. Lu, M. Buongiorno Nardelli, V.
Meunier, S. Nakhmanson, F. Ribeiro, W. G. Schmidt, S. Wang, and Q. Zhao,
Joint Nanomaterial Modeling Workshop of the Chemical Industry Vision 2020
and International Technology Roadmap for Semiconductors Working Groups, National
Institute for Standards and Technology, Gaithersburg, Maryland, May 2006.
164. “Theory, modeling, and simulation of
nanoelectronic devices,” V. Meunier, B. Sumpter, W. Lu, and J. Bernholc,
8th International Conference on Nanomaterials (Nano 2006), Bangalore,
India, August 2006.
165. “Atomic
Scale Design of Nanostructures,” J.
Bernholc, W. Lu, S. Nakhmanson, M. Buongiorno Nardelli, G. Kim, V. Meunier,
F. Ribeiro, P. Hahn, W. G. Schmidt, S. Wang, and Q. Zhao, 6th NSF-MEXT Joint US-Japan International
Symposium for Nanotechnology, Tokyo, Japan, October 2006.
166. “Atomic
Scale Design of Nanostructures,” J.
Bernholc, W. Lu, S. Nakhmanson, M. Buongiorno Nardelli, G. Kim, V. Meunier,
F. Ribeiro, P. Hahn, W. G. Schmidt, S. Wang, and Q. Zhao, U.S.-Taiwan Joint Workshop on Frontiers in Nanoscience,
Taipei, Taiwan, December 2006.
167. "Real
space with multigrid acceleration (RMG): parallelization, scaling and its
applications in electronic structure and quantum transport," W. Lu, V.
Meunier, M. Hodak, S. Wang, Q. Zhao, and J.
Bernholc, NWChem Meeting on Science Driven Petascale Computing and Capability
Development, Richland, WA, January 2007.
168. "First-principles
simulations of failure mechanisms, mechanical strength and electromechanical
response," J. Bernholc, M. Buongiorno Nardelli, W. Lu, S. Wang and Q.
Zhao, APS March Meeting, Denver, CO, 2007.
169. “Atomic
Scale Design of Nanostructures,” J.
Bernholc, W. Lu, S. Nakhmanson, M. Buongiorno Nardelli, G. Kim, V. Meunier,
F. Ribeiro, P. Hahn, W. G. Schmidt, S. Wang, and Q. Zhao, Spring American Chemical Society Meeting,
Chicago, Illinois, March 2007.
170. “Atomic
Scale Design of Nanostructures,” J.
Bernholc, W. Lu, S. Nakhmanson, M. Buongiorno Nardelli, G. Kim, V. Meunier,
F. Ribeiro, P. Hahn, W. G. Schmidt, S. Wang, and Q. Zhao, Spring MRS Meeting, San Francisco,
California, April 2007.
171. "Real-Space
Electronic Structure Method with Multigrid Acceleration (RMG)," J. Bernholc,
W. Lu, Q. Zhao, F. Ribeiro, S. Wang, M. Hodak, P. Hahn, M. Buongiorno
Nardelli, V. Meunier, and G. Schmidt, International Symposium on Theory of
Atomic and Molecular Clusters TAMC 5, Richmond, Virginia, May 2007.
172. "Atomic
Scale Design of Nanostructures," J. Bernholc, Roberto Car 60th
Birthday Symposium, Trieste,
Italy, June
2007.
173. "Real-space
multigrid method and its applications," J. Bernholc, W. Lu, M. Hodak.
S. Wang, F. Ribeiro, Workshop on linear-scaling ab initio calculations: applications
and future directions, Lyon,
France,
September 2007.
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.
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. Schön, 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
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126. "Ab
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127. "Theory
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128. "Real-Space
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129. "Doping
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130. "Polarization
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134.
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136.
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137.
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138.
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146.
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149.
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150.
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152.
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153.
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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.
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155. "Towards
grid-based O(N) DFT methods: optimized non-orthogonal orbitals and
multigrid acceleration,"
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156.
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157.
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