## JERZY (JERRY) BERNHOLC
## Invited Presentations 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.
"C 24.
"Formation,
Annealing, and Reactivity of C 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 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.
" 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.
" 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 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 Al 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
B 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 B 95.
"Massively
Parallel Simulations of Surfaces and Nanotubes," 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, 5 105. "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. 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 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.
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 15 130. "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 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, 54 139. "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, 12th Mardigras Conference on 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, 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. "Hybrid DFT/DFT simulation
method for biological systems," M. Hodak, W. Lu and J. Bernholc, The
Nineteenth Annual Workshop on Recent Developments in Electronic Structure
Methods, Raleigh, North Carolina, June 2007. 173. "Atomic Scale Design of Nanostructures,"
J. Bernholc, Roberto Car 60th Birthday Symposium, Trieste, Italy, June 2007. 174. "Recent developments and
applications of the real-space multigrid (RMG) method," J. Bernholc, M.
Hodak, W. Lu, and F. Ribeiro, Workshop on linear-scaling ab initio
calculations: applications and future directions, CECAM, Lyon, France, September 2007. 175. "Hybrid DFT/orbital-free-DFT
simulations of biomolecules in solution," M. Hodak, W. Lu and J. Bernholc,
Spring MRS Meeting, San Francisco, California, April 2008. 176. "Multiscale Simulations and
Design of Nanostructures and Biomolecules," J. Bernholc, M. Hodak, W.
Lu, V. Meunier, F. Ribeiro, S. Wang, and X. Zheng, Conference on Molecular
Simulations in Biosystems and Material Science, Konstanz, Germany, April
2008. 177. "Multiscale Simulations and
Design of Nanostructures and Biomolecules," J. Bernholc, M. Hodak, W.
Lu, V. Meunier, F. Ribeiro, and X. Zheng, Workshop on Pseudopotentials and
the Quantum Theory of Materials, Austin, Texas, April 2008. 178. "Theory of interfacial
interdiffusion and electromigration: H and vacancies in GaN," P.
Boguslawski and J. Bernholc, Gordon Research Conference on Defects In
Semiconductors, New London, New Hampshire, August 2008. 179. "Materials Science," J.
Bernholc, W. Lu, S. Nakhmanson, V. Ranjan, M. Buongiorno Nardelli, Q. Zhao,
M. Hodak, F. Ribeiro, W. G. Schmidt, V. Meunier, P. Hahn, L. Yu, Summer
School on Electronic Structure Theory and Materials Design, Copenhagen,
Denmark, August 2008. 180.
"Hybrid quantum
simulations for solvated biomolecules," M. Hodak, W. Lu and J. Bernholc,
Supercomputing 2008: 181. "Quantum Simulations of
Solvated Biomolecules Using Hybrid Methods," M. Hodak, W. Lu, F. Rose
and J. Bernholc, APS March Meeting, Pittsburgh, PA, March 2009. 182. "Defects and Impurities: From
Semiconductors to Biology," J. Bernholc, M. Hodak, W. Lu, F. Rose,
Symposium on Recent Advances in Materials Physics,
Nashville, TN, April 2009. 183. "Multiscale
Simulations and Design of Nano Devices and Materials," W. Lu, J. Jiang, T. Abtew, K. Saha,
V. Meunier, and J. Bernholc, Nano and Giga Challenges in Electronics,
Photonics and Renewable Energy, Hamilton, Ontario, August 2009. 184. "Multiscale Simulations and
Design of Nano Materials and Devices," J. Bernholc, W. Lu, F. Ribeiro,
K. Saha, J. Jiang, V. Ranjan, L. Yu, V. Meunier, and M. Buongiorno Nardelli, XVIII
International Materials Research Congress, Cancun, Mexico, August 2009. 185. "Multiscale Simulations of
Nanomaterials and Biomolecules," J. Bernholc, M. Hodak, W. Lu, V.
Ranjan, F. Rose, L. Yu, and M. Buongiorno Nardelli, U.S.-Poland Workshop
onNanoscale Phenomena in Materials and at Interfaces, Krakow, Poland, June
2010. 186. "High Energy Density Storage in
Ferroelectric Polymers," V. Ranjan, L. Yu, M. Bungiorno Nardelli and J.
Bernholc, The Twenty-Second Annual Workshop on Recent Developments in
Electronic Structure Methods, Austin, Texas, June 2010. 187. "Hybrid quantum simulations of
biomolecules: the role of copper in neurodegenerative diseases," J.
Bernholc, M. Hodak, F. Rose, and W. Lu, XIX International Materials Research
Congress, Cancun, Mexico, August 2010. 188. “Hybrid DFT/DFT simulations of
biomolecules in solution,” M. Hodak, W. Lu, F. Rose, J. Bernholc, Psi_k-2010
Conference, Berlin, Germany, September 2010. 189. "Exascale Energy Storage
Research," J. Bernholc, Fall Creek Falls Workshop on High-End Computing
in Science and Engineering, Memphis, TN, October 2010. 190. "Explicit solvation in
ab-initio simulations and optical properties of water," J. Bernholc, M.
Hodak, W. Lu, F. Rose, W. G. Schmidt and P. Hahn, Workshop on the
"Structure and Dynamics of Water and Aqueous Solutions," Princeton,
NJ, December 2010. 191. "Multiscale Simulations of
Materials for Energy Applications," J. Bernholc, V. Ranjan, M. Hodak, W.
Lu, F. Rose, M. Buongiorno Nardelli and V. Meunier, USC-DOE Conference on
Materials for Energy Applications - Experiment, Modeling and Simulations,
Ranchos Palos Verdes, California, March 2011. 192. "Kinetics and Modeling of
Fracture," J. Bernholc, M. Buongiorno Nardelli, M. Hodak, W. Lu, Q.
Zhao, CECAM Workshop on Brittle Fracture at the Atomic Scale, Lausanne,
Switzerland, May 2011. 193. "Multiscale Simulations of
Materials," J. Bernholc, V. Ranjan, M. Hodak, W. Lu, F. Rose, M.
Buongiorno Nardelli and V. Meunier, Joint Conference of Advanced Materials:
FNMA11, IMIM11 and Auxetics11, Szczecin, Poland, September 2011. 194. "Multiscale Simulations of
Materials for Energy Applications," J. Bernholc, V. Ranjan, M. Hodak, W.
Lu, F. Rose, M. Buongiorno Nardelli and V. Meunier, "Materials by
Design" Workshop, Center for Nanophase Materials Sciences, Oak Ridge
National Laboratories, Oak Ridge, Tennessee, September 2011. 195. "Electronic Structure and
Electron Transport in Nanoscale Systems," J. Bernholc, W. Lu, F.
Ribeiro, K. Saha, and V. Meunier, CECAM Workshop on Simulation and Modeling
of Emerging Electronics, Hong Kong, China, December 2011. 196. "Multiscale Simulations of
Structural Transformations in Ferroelectric Polymers and Metal-Protein
Complexes," J. Bernholc, V. Ranjan, M. Hodak, F. Rose, M. Buongiorno
Nardelli, and W. Lu, Spring MRS Meeting, San Francisco, California, April
2012. 197. "Structural Transformations in
Ferroelectric Polymers and Metal-Protein Complexes, J. Bernholc, V. Ranjan,
M. Hodak, F. Rose, M. Buongiorno Nardelli and W. Lu, International Conference
"Dynamics of Systems on the Nanoscale", St. Petersburg, Russia,
October 2012. 198. "Efficient DFT simulations of
metal-protein complexes," J. Bernholc, M. Hodak, F. Rose and W. Lu,
Southeastern Regional Meeting of the American Chemical Society (SERMACS),
Raleigh, NC , November 2012. 199. “Phase Transitions as a Novel
Mechanism for High-Speed Energy Storage,” J. Bernholc, V. Ranjan, L. Yu, M.
Buongiorno Nardelli, R. Dong, S. Nakhmanson, APS March Meeting, Baltimore,
MD, March 2013. 200. “Electronic Structure and Electron
Transport in Nanoscale Systems,” J. Bernholc, W. Lu, F. Ribeiro, K. Saha, J.
Jiang, V. Meunier, C. Chen, M. Hodak, F. Rose, and W. Lu, 10th Pacific Rim
Conference on Ceramic and Glass Technology, San Diego, CA, June 2013. 201. “Electronic structure
calculations on Thousands of CPU's and GPU's,” E. Briggs, W. Lu, M. Hodak, and
J. Bernholc, The Twenty-Fifth Annual Workshop on Recent Developments in
Electronic Structure Methods, Williamsburg, June 2013. 202. “The role of water in DNA conduction
and biomolecular reactions,” J. Bernholc, B. Tan, F. Rose, Y. Li, M. Hodak
and W. Lu, The 3rd Workshop of the Computational Materials and Chemical
Sciences DOE Network, Davis, CA, June 2013. 203. “Novel mechanisms for high power
density energy storage in capacitor dielectrics,” J. Bernholc, V. Ranjan, R.
Dong, M. Buongiorno Nardelli, L. Yu, 246th ACS National Meeting,
Indianapolis, IN, September 2013. 204. “Electronic Structure and Electron
Transport in Carbon-Based Nanosystems”, J. Bernholc, J. Jiang, C. Han,
B. Tan, Y. Li, W. Lu, M. Hodak and P. Boguslawski, 6 205. “Electronic Structure and Electron
Transport in Carbon-Based Nanosystems”, J. Bernholc, Y. Li, B. Tan, J.
Jiang, C. Han, B. Tan, M. Hodak, W. Lu, and P. Boguslawski, Ninth
International Symposium on Computational Challenges and Tools for Nanotubes,
Los Angeles, California, June 2014. 206. “Electronic Structure and Electron
Transport in Carbon-Based Nanosystems”, J. Bernholc, J. Jiang, B. Tan,
Y. Li, W. Lu, M. Hodak and P. Boguslawski, Workshop on Modeling of Electronic
Devices and Materials at the Nanoscale, Copenhagen, July 2014. ## Publications
## A. Books edited
1.
"Impurities,
Defects and Diffusion in Semiconductors: Bulk and Layered Structures,"
edited by D. J. Wolford, J. Bernholc, and E. E. Haller, MRS Symposium
Proceedings, vol. 163 (1990). 2.
"Clusters and
Cluster-Assembled Materials," edited by R. S. Averback, J. Bernholc, and
D. L. Nelson, MRS Symposium Proceedings, vol 206 (1991). 3.
"Multiscale
Computational Methods in Chemistry and Physics," edited by A. Brandt, J.
Bernholc and K. Binder, NATO Science Series Vol. 177: Series III Computer and
Systems Sciences, IOS Press, Amsterdam (2001). ## B. Review articles and book
chapters
1.
"Nanotubes,"
J. Bernholc, C. Roland, and B. I. Yakobson, Current Opinion in Solid State
and Mat. Sci., 2, 706 (1997). 2.
"Theory of Growth
and Mechanical Properties of Nanotubes," J. Bernholc, C. Brabec, M.
Buongiorno Nardelli, A. Maiti, C. Roland, and B. I. Yakobson, Applied Physics
A 67, 39 (1998). 3.
"Computational
materials science: the era of applied quantum mechanics," J. Bernholc,
Physics Today, vol. 52, September p. 30 (1999); Japanese translation
published in the magazine of Japanese Physical Society "Parity,"
vol. 15, July p. 4 (2000). 4.
"Large-Scale Applications of Real-Space Multigrid
Methods to Surfaces, Nanotubes, and Quantum Transport," J. Bernholc, E.
L. Briggs, C. Bungaro, M. Buongiorno Nardelli, J.-L. Fattebert, K. Rapcewicz,
C. Roland, W. G. Schmidt and Q. Zhao, in "Atomistic Modeling of
Materials Properties and Phenomena," edited by P. Deak, M. Pederson, and
T. Frauenheim, Wiley-VCH (2000); Physica Status Solidi B 217, 685 (2000). 5.
"Point defects and
impurities in SiC and group III-nitrides," P. Boguslawski and J.
Bernholc, Encyclopedia of Materials: Science and Technology, Elsevier (2001). 6.
"Atomic
transformations, strength, plasticity and electron transport in strained
carbon nanotubes," J. Bernholc, M. Buongiorno Nardelli, D. Orlikowski,
C. Roland and Q. Zhao, in "Fiber Fracture," edited by M. Elices,
Elsevier, p. 357 (2002). 7.
"Large-scale, multilevel
solutions of Kohn-Sham equations: methodology and applications," J.
Bernholc, E. L. Briggs, M. Buongiorno Nardelli, J.-L. Fattebert, M.
Ramamoorthy, W. G. Schmidt and D. J. Sullivan, in "Multiscale
Computational Methods in Chemistry and Physics," edited by A. Brandt, J.
Bernholc and K. Binder, NATO Science Series Vol. 177: Series III Computer and
Systems Sciences, IOS Press, Amsterdam (2001). 8.
"Mechanical and Electrical Properties of Nanotubes," J.
Bernholc, D. Brenner, M. Buongiorno Nardelli, V. Meunier, and C. Roland,
Annual Rev. Mat. Sci. 32, 347-75 (2002). 9.
"Understanding and
enhancing polarization in complex materials," J. Bernholc, S. M.
Nakhmanson, M. Buongiorno Nardelli, and V. Meunier, Computing in Science and
Engineering (CISE) November/December 2004, p. 12. 10. "Theoretical approach to
polarization effects in semiconductors," P. Boguslawski and J. Bernholc,
in "Polarization Effects in Semiconductors: From Ab Initio Theory to
Device Application," edited by C. Wood and D. Jena, p. 1, Springer
(2007). ## C. Refereed Articles
1.
"Theory of
Photoionization Cross Sections of Impurities in Semiconductors," S. T.
Pantelides and J. Bernholc, Proc. Intern. Conf. On Radiation Effects in
Semiconductors, Dubrovnik, Yugoslavia, ed. by N.B. Urli and J.W. Corbett
(Institute of Physics Conf. Ser. No. 2.
"Theory of Binding
Energies of Acceptors in Semiconductors," J. Bernholc and S. T. Pantelides,
Phys. Rev. B 3.
"Scattering-Theoretic
Method for Defects in Semiconductors: I. Tight-Binding Description of
Vacancies in Si, Ge and GaAs," J. Bernholc and S. T. Pantelides, Phys.
Rev. B 4.
"Green's-Function
Scattering-Theoretic Methods for Point Defects, Surfaces and Interfaces in
Solids," S.T. Pantelides, J. Bernholc, J. Pollmann, and N. O. Lipari,
Int. J. Quantum Chem., Chem. Symposium 5.
"Self-Consistent
Method for Point Defects in Semiconductors - Application to the Vacancy in
Silicon," J. Bernholc, N. O. Lipari and S.T. Pantelides, Phys. Rev.
Lett. 6.
"The Electronic
Structure of Point Defects in Semiconductors - A Self-Consistent Scattering-Theoretic
Approach," J. Bernholc, S. T. Pantelides and N. O. Lipari, Proc. 14th
Intern. Conf. on the Phys. of Semiconductors, Inst. Phys. Conf. Ser. No. 7.
"The Electronic
Structure of the Jahn-Teller Distorted Vacancy in Silicon," N.O. Lipari,
J. Bernholc, and S.T. Pantelides, Phys. Rev. Lett. 8.
"Scattering-Theoretic
Method for Defects in Semiconductors: II. Self-Consistent Formulation and
Application to the Vacancy in Silicon," J. Bernholc, N.O. Lipari and
S.T. Pantelides, Phys. Rev. B 9.
"Effective-Mass
Nature of Deep-Level Point Defects in Semiconductors," S.T. Pantelides,
N.O. Lipari and J. Bernholc, Solid State Comm. 10.
"The Electronic
Structure of Deep Acceptors in Semiconductors," J. Bernholc, N.O.
Lipari, S.T. Pantelides and A. Baldereschi, Solid State Comm. 11.
"Theory of Deep
Impurities and Defects in Semiconductors," S.T. Pantelides, J. Bernholc
and N.O. Lipari, Proc. of the 15th International Conference on the Physics of
Semiconductors, J. Phys. Soc. Japan 12.
"Theory of Point
Defects and Deep Impurities in Semiconductors," J. Bernholc, N.O.
Lipari, S.T. Pantelides and M. Scheffler, Proc. 11th International Conference
on Defects and Radiation Effects in Semiconductors, Inst. Phys. Conf. Ser. No
13.
"Hole Conductivity
Through Neighboring Si-H Bonds in Hydrogenated Silicon," in 14.
"Identification
and Properties of Native Defects in GaP," M. Scheffler, S.T. Pantelides,
N.O. Lipari and J. Bernholc, Phys. Rev. Lett. 15.
"The Electronic
Structure of a Model Defect in Hydrogenated Amorphous Silicon," D.P.
DiVincenzo, J.Bernholc and M.H. Brodsky, Proceedings of the 9th International
Conference on Amorphous and Liquid Semiconductors, J. de Physique 16.
"Electronic
Structure of Deep, sp-Bonded Substitutional Impurities in Silicon," J.
Bernholc, N.O. Lipari, S.T. Pantelides and M. Scheffler, Phys. Rev. B 17.
"Local Spin
Density Description of Multiple Metal-Metal Bonding: Mo 18.
"Localized States
and the Electronic Properties of a Hydrogenated Defect in Amorphous
Silicon," D.P. DiVincenzo, J. Bernholc and M.H. Brodsky, Phys. Rev. B 19.
"Electronic
Structure and Identification of Deep Defects in GaP," M. Scheffler,
J.Bernholc, N.O. Lipari and S.T. Pantelides, Phys. Rev. B. 20.
"Local Density
Pseudopotential Calculations for Molecules: O 21.
"The Electronic
Structure of MoS 22.
"Impurity Induced
States in Amorphous Hydrogenated Silicon," J. Bernholc, J. Electr. Mat. 23.
"Modeling of
Defects in Amorphous Semiconductors: Threefold Coordination in a-Si:H," J. Bernholc, J. Non-Cryst. Solids 24.
"Kinetics of
Aggregation of Carbon Clusters," J. Bernholc and J. C. Phillips, Rapid
Communications, Phys. Rev. B 25.
"Kinetics of
Cluster Formation in the Laser Vaporization Source: Carbon Clusters," J.
Bernholc and J.C. Phillips, J. Chem. Phys. 26.
"Comparison of the
Electronic Properties of Mo 27.
"The Electronic
Structures of Cluster Compounds MoS 28.
"Bronsted Acid
Sites in Transition Metal Oxide Catalysts: Modeling of Structure, Acid
Strengths and Support Effects," J. Bernholc and J.A. Horsley, J. Phys.
Chem. 29.
"Microclusters of
Carbon, Silicon and Germanium," J. Bernholc and J.C. Phillips, Proc.
18th Intern. Conf. on the Physics of Semiconductors, p. 1855, O. Engstrom,
ed, World Scientific (1987). 30.
"Annealing of Fine
Powders: Initial Shapes and the Disappearance of Grain Boundaries Between
Small Particles," J. Bernholc, P. Salamon and R.S. Berry, 31.
"Intrinsic
Localized Defect States in a-Se Associated with Dihedral Angle
Distortions," C.K. Wong, G. Lucovsky and J. Bernholc, J. Non-Cryst. Sol.
32.
"Mechanism of
Self-Diffusion in Diamond," J. Bernholc, A. Antonelli, T. M. Del Sole,
Y. Bar-Yam, and S. T. Pantelides, Phys. Rev. Lett. 33.
"Formation
Energies, Abundances, and the Electronic Structure of Native Defects in Cubic
SiC," C. Wang, J. Bernholc, and R. F. Davis, Rapid Communications, Phys.
Rev. B 34.
"Native Defects
and Self-Diffusion in Diamond and SiC," J. Bernholc, A. Antonelli, C.
Wang, and R. F. Davis, 35.
"The Shapes of
First-Stage Sinters," F. Amar, J. Bernholc, R. S. Berry, J. Jellinek and
P. Salamon, J. App. Phys. 36.
"Structural and
Electronic Properties of Arsenic Chalcogenide Molecules," D. Babic, S.
Rabii and J. Bernholc, Phys. Rev. B 37.
"Self-Diffusion
Mechanisms in Diamond, SiC, Si, and Ge," J. Bernholc, A. Antonelli, C.
Wang, and R. F. Davis, Materials Science Forum 38.
"Defect Abundances
and Diffusion Mechanisms in Diamond, SiC, Si, and Ge," J. Bernholc, A.
Antonelli, C. Wang, R. F. Davis, and S. T. Pantelides, in 39.
"Native Defects in
Diamond, SiC, and Si: Energetics and Self-Diffusion," A. Antonelli, C.
Wang, J. Bernholc, and R. F. Davis, in 40.
"A New Monte Carlo
Simulation Technique for the Study of Epitaxial Crystal Growth," D. A.
Faux, C. K. Hall, and J. Bernholc, Molecular Simulation 41.
"Pressure Effects
on Self-Diffusion in Silicon," A. Antonelli and J. Bernholc, Rapid
Communications, Phys. Rev. B 42.
"The Wetted Solid
- A Generalization of Plateau's Problem and Its Implications for Sintered
Materials," P. Salamon, J. Bernholc, R.S. Berry, M. Carerra, and B.
Andreson, J. Math. Phys., 43.
"Efficient
Techniques for Computer Simulations of Heteroepitaxial Growth," C. L.
Carson, J. Bernholc, D. A. Faux, and C. K. Hall, Appl. Phys. Lett. 44.
"Pressure and
Strain Effects on Diffusion," A. Antonelli and J. Bernholc, in 45.
"N-Type Doping and
Diffusion of Impurities in Diamond," S. Kajihara, A. Antonelli, and J.
Bernholc, in 46.
"Native Defects,
Diffusion, Self-Compensation and Boron Doping in Cubic Silicon Carbide,"
C. Wang, J. Bernholc, and R. F. Davis, in 47.
"The Disappearance
of Grain Boundaries in Sintering," R.S. Berry, J. Bernholc and P.
Salamon, Appl. Phys. Lett. 48.
"Computer
Simulation Studies of the Growth of Strained Layers by Molecular Beam
Epitaxy," D. A. Faux, G. Gaynor, C. L. Carson, C. K. Hall, and J.
Bernholc, Phys. Rev. B 49.
"Structure and
Dynamics of Metal Clusters," J. Bernholc, D. Oh, D. Sullivan, and J.-Y.
Yi, in 50.
"Structural
Transitions in Aluminum Clusters," J.-Y. Yi, D. Oh, J. Bernholc, and R.
Car, Chem. Phys. Lett. 51.
"Shapes of Wetted
Solids and Sinters," P. Basa, J. C. Schon, R. S. Berry, J. Bernholc, J.
Jellinek, and P. Salamon, Phys. Rev. B 52.
"Donor Impurities,
N-type Doping, and Impurity Diffusion in Diamond," J. Bernholc, S. A.
Kajihara, and A. Antonelli, in 53.
"Simulated
Annealing Strategies for Molecular Dynamics," J.-Y. Yi, J. Bernholc, and
P. Salamon, Comp. Phys. Comm. 54.
"Nitrogen and
Potential N-type Dopants in Diamond," S. A. Kajihara, A. Antonelli, J.
Bernholc, and R. Car, Phys. Rev. Lett. 55.
"N-type Doping and
Donor Incorporation in Diamond," J. Bernholc, S. A. Kajihara, and A.
Antonelli, in 56.
"Theory of Native
Defects, Doping, and Diffusion in Diamond and SiC," J. Bernholc, S. A.
Kajihara, C. Wang, A. Antonelli, and R. F. Davis, in 57.
"Structure and
Dynamics of Metal Clusters," J. Bernholc, J.-Y. Yi, and D. Sullivan, in 58.
"Quantum Molecular
Dynamics of Solid C 59.
"Structure and
Dynamics of Solid C 60.
"Effect of the
Local Disorder in a-Si on the Electronic Density of States at the Band
Edges," B. N. Davidson, G. Lucovsky, and J. Bernholc, MRS Symp. Proc. 61.
"Structural
Distortions in Metal Clusters," J.-Y. Yi, D. J. Oh, and J. Bernholc,
Phys. Rev. Lett. 62.
"Structural
Transitions in Metal Clusters," J. Bernholc, J.-Y. Yi, and D. J.
Sullivan, Faraday Society Discussions 63.
"Theory of
Zn-enhanced Disordering in GaAs/AlAs Superlattices," Q.-M. Zhang, C.
Wang, and J. Bernholc, Materials Science Forum 64.
"Effect of the
Local Disorder in a-Si on the Electronic Density of States Near the Band
Edges," B. N. Davidson, G. Lucovsky, and J. Bernholc, J. Non-Cryst.
Solids 65.
"N-Type and P-Type
Doping of Diamond - Past, Present, and Future," J. Bernholc, S. A.
Kajihara, and A. Antonelli, in 66.
"Precursors to C 67.
"Quantum Molecular
Dynamics of Clusters," J. Bernholc, J.-Y. Yi, Q.-M. Zhang, D. J.
Sullivan, C. J. Brabec, S. A. Kajihara, E. B. Anderson, and B. N. Davidson,
Proc. Intern. Symp. on the Physics and Chemistry of
Finite Systems - From Clusters to Crystals, edited by P. Jena, S. N. Khanna,
and B. K. Rao, Kluver Academic, p. 287 (1992). 68.
"Atomic Structure
of Al-GaAs(110) Interfaces," J.-Y. Yi and J.
Bernholc, Phys. Rev. Lett. 69.
"Isomerization of
C 70.
"Theory of Doping
of Diamond," J. Bernholc, S. A. Kajihara, and A. Antonelli, in 71.
"Atomic Structure
and Doping of Microtubules," J.-Y. Yi and J. Bernholc, Rapid
Communications, Phys. Rev. B 72.
"Impurity
Incorporation and Doping of Diamond," S. A. Kajihara, A. Antonelli, and
J. Bernholc, Physica B 73.
"Structure,
Dynamics, and Formation of Carbon and Aluminum Clusters," Q.-M. Zhang,
J.-Y Yi, C. J. Brabec, E. B. Anderson, B. N. Davidson, S. A. Kajihara, and J.
Bernholc, in 74.
"Defect States and
Structural Disorder in a-Si," B. N. Davidson, G. Lucovsky and J.
Bernholc, in 75.
"Theory of
Zn-Enhanced Disordering in GaAs/AlAs Superlattices," C. Wang, Q.-M.
Zhang, and J. Bernholc, Phys. Rev. Lett. 76.
"As 77.
"Quantum Molecular
Dynamics Simulations of Fullerenes and Graphitic Microtubules," J.
Bernholc, J.-Y. Yi, Q.-M. Zhang, C. J. Brabec, E. B. Anderson, B. N. Davidson
and S. A. Kajihara, Z. Phys. D - Atoms, Molecules and Clusters 78.
"Reactivity,
stability, and formation of fullerenes," J-.Y. Yi and J. Bernholc, Rapid
Communications, Phys. Rev. B 79.
"Structure and
energetics of single and multilayer fullerene cages," A. Maiti, C. J.
Brabec, and J. Bernholc, Phys. Rev. Lett. 80.
"Structural
defects and the shape of large fullerenes," C. J. Brabec, A. Maiti and
J. Bernholc, Chem. Phys. Lett. 81.
"Impurity-enhanced
disordering in superlattices," J. Bernholc, B. Chen, Q. Zhang, C. Wang,
and B. Yakobson, Mat. Sci. Forum 82.
"Si diffusion in
GaAs and Si-induced interdiffusion in GaAs/AlAs superlattices," B. Chen,
Q.-M. Zhang, and J. Bernholc, Rapid Communications, Phys. Rev. B 83.
"Structural
transformations, reactions, and electronic properties of fullerenes, onions,
and buckytubes," J. Bernholc, C. J. Brabec, A. Maiti, and J.-Y. Yi,
Comp. Mat. Sci. 84.
"Negative Electron
Affinity Effects on the Diamond (100) Surface", J. van der Weide, Z.
Zhang, P.K. Baumann, M.G. Wensell, J. Bernholc and R.J. Nemanich, Rapid
Communications, Phys. Rev. B 85.
"Structure of
monoatomic steps on Si(100) surface", P.
Boguslawski, Z. Zhang, Q. Zhang, and J. Bernholc, Phys. Rev. Lett. 86.
"Structure of Si(001) surface with monoatomic steps", P.
Boguslawski, Z. Zhang, Q. Zhang, and J. Bernholc, MRS Symp. Proc. (1994). 87.
"Reconstructions at
Si- and C-terminated surfaces of 2H-SiC: an 88.
"Zero and finite
temperature study of single fullerene cages and carbon "onions" --
geometry and shape," A. Maiti, C. J. Brabec, and J. Bernholc, Mod. Phys.
Lett. B, 89.
"Growth energetics
of carbon nanotubes," A. Maiti, C. J. Brabec, C. M. Roland, and J.
Bernholc, Phys. Rev. Lett. 90.
"Native Defects in
wurtzite GaN and AlN," P. Boguslawski, E. Briggs, T. A. White, M. G.
Wensell, and J. Bernholc, in 91.
"Ab initio studies
of single-height Si(001) steps," P.
Boguslawski, Q.-M. Zhang, Z. Zhang, C. Roland, and J. Bernholc, Mat. Sci. and
Eng. (B): Solid State Materials for Adv. Techn. 92.
"Theory of Native
Defects and of Carbon Doping in Wurtzite GaN," P. Boguslawski, E.
Briggs, and J. Bernholc, Proc. 22nd Conf. Phys. Semicond., edited by D. J.
Lockwood, p. 2331 (World Scientific, 1995). 93.
"Ab Initio Studies
of Si (100) Steps of Monoatomic Height: Structure and Diffusion
Barriers," C. Roland, P. Boguslawski, Q.M. Zhang, Z. Zhang and J.
Bernholc, Proc. 22nd Conf. Phys. Semicond., edited by D. J. Lockwood, p. 493
(World Scientific, 1995). 94.
"Theory Of Growth
Of Graphitic Nanotubes," A. Maiti, C. J. Brabec, C. M. Roland, and J.
Bernholc, Proc. 22nd Conf. Phys. Semicond., edited by D. J. Lockwood, p. 2065
(World Scientific, 1995). 95.
"Theory Of
Diffusion In Gaas/AlAs Superlattices," J. Bernholc, B. Chen, Q.-M.
Zhang, C. Wang, 96.
"Surface
Structures and Electron Affinities of Bare and Hydrogenated Diamond C(100) Surfaces," Z. Zhang, M. Wensell, and J.
Bernholc, Phys. Rev. B 97.
"Growth of Carbon
Nanotubes: A Molecular Dynamics Study," C. J. Brabec, A. Maiti, C.
Roland and J. Bernholc, Chem. Phys. Lett. 98.
"Ab Initio Studies
of the Diffusion Barriers of Single-Height Si (100) Steps," Q.-M. Zhang,
C. Roland, P. Boguslawski, and J. Bernholc, Phys. Rev. Lett. 99.
"Molecular
Dynamics Studies of Nanotube Growth in a Carbon Arc," C. J. Brabec, A.
Maiti, C. Roland, and J. Bernholc, MRS Symp. Proc., 100. "Large Scale Electronic
Structure Calculations Using Multigrid Methods, E. L. Briggs, D. J. Sullivan
and J. Bernholc, in High Performance Computing 1995, edited by A. Tentner, p.
153 (The Society for Computer Simulation, 1995). 101. "Native Defects in Gallium
Nitride," P. Boguslawski, E. L. Briggs, and J. Bernholc, Rapid
Communications, Phys. Rev. B 102. "Large Scale Electronic
Structure Calculations with Multigrid Acceleration," , E. L. Briggs, D.
J. Sullivan and J. Bernholc, Phys. Rev. B 103. "Flourine-based mechanisms for
ALE growth on diamond (110)," M. G. Wensell, Z. Zhang and J. Bernholc,
Phys. Rev. Lett. 104. "Towards the identification of
the dominant donor in GaN," P. Perlin, T. Suski, H. Teisseyre, M.
Leszczynski, I. Grzegory, J. Jun, S. Porowski, P. Boguslawski, J. Bernholc,
J. C. Chervin, A. Polian, and T. D. Moustakas, Phys. Rev. Lett. 105. "Structural flexibility of
carbon nanotubes," S. Iijima, C. J. Brabec, A. Maiti, and J. Bernholc,
J. Chem. Phys. 106. "Theory and simulations of
nanotube growth," A. Maiti, C. J. Brabec, C. Roland, and J. Bernholc,
Electrochem. Soc. Proc. 107. "Theory of carbon nanotube
growth," A. Maiti, C. J. Brabec, C. Roland, and J. Bernholc, Phys. Rev.
B 108. "Pi-Bonded Reconstructions at
Si- and C-terminated Surfaces of 2H-SiC: An 109. "Nanomechanics of Carbon Tubes:
Instabilities Beyond the Linear Response," B. I. Yakobson, C. J. Brabec,
and J. Bernholc, Phys. Rev. Lett. 110. "Simulations of crystal growth:
Step flow and low-temperature growth," C. Roland, Q.-M. Zhang, P.
Boguslawski, G. H. Gilmer and J. Bernholc, MRS Symposium Proc. 111. "Ab Initio Simulations of
Materials," J. Bernholc, P. Boguslawski, C. Brabec, E. L. Briggs, A.
Maiti, C. Roland, D. J. Sullivan, M. Wensell, B. Yakobson, Q.-M. Zhang and Z.
Zhang, Proc. of the Science and Technology of Atomically Engineered
Materials, edited by P. Jena, S. N. Khanna, and B. K. Rao, p. 193 (1996). 112. "Amphoteric properties of
substitutional carbon impurity in GaN and AlN," P. Boguslawski, E. L.
Briggs, and J. Bernholc, Apl. Phys. Lett. 113. "(Negative) Electron Affinity
of AlN and AlGaN alloys," R. J. Nemanich, M. C. Benjamin, S. P. Bozeman,
M. D. Bremser, S. W. King, B. L. Ward, R. F. Davis, B. Chen, Z. Zhang, and J.
Bernholc, MRS Symposium Proceedings, Gallium Nitride and Related Materials,
edited by F. A. Ponce, R. D. Dupuis, S. Nakamura and J. A. Edmond. (Mater.
Res. Soc. Symp. Proc. 395, Boston, MA, Fall 1995) p 777. 114. "Electronic Structure
Calculations on a Real Space Mesh with Multigrid Acceleration," D. J.
Sullivan, E. L. Briggs, C. J. Brabec, and J. Bernholc, MRS Symposium
Proceedings, edited by E. Kaxiras, J. Joannopoulos, P. Vashishta and R. R.
Kalia, vol. 408, p. 145 (1996). 115. "A Real-Space Multigrid-Based
Approach to Large-Scale Electronic Structure Calculations," E. L. Briggs,
D. J. Sullivan, and J. Bernholc, Phys. Rev. B 116. "Theory of Defects, Doping,
Surfaces, and Interfaces in Wide Gap Nitrides, J. Bernholc, P. Boguslawski,
E. L. Briggs, M. Buongiorno Nardelli, B. Chen, K. Rapcewicz, Z. Zhang, MRS
Symposium Proceedings 117. "Theory of Surfaces and
Interfaces in Wide-Gap Nitrides," K. Rapcewicz, M. Buongiorno Nardelli,
B. Chen, Z. Zhang, and J. Bernholc, Proceedings of the First Symposium on
III-V Nitride Materials and Processes. Electrochem. Soc, Pennington, NJ, USA;
p. 76 (1996). 118. "Strain Effects on the
Interface Properties of Nitride Semiconductors," M. Buongiorno Nardelli,
K. Rapcewicz, and J. Bernholc, Phys. Rev.B 119. "Kinetics of Metal-Catalyzed
Growth of Single-Walled Carbon Nanotubes," A. Maiti, C. J. Brabec, and
J. Bernholc, Phys. Rev. B 120. "Theory of C, Si, and Ge
Impurities in GaN and AlN," P. Boguslawski and J. Bernholc, Acta Physica
Polonica, 90, 735 (1996). 121. "Structural mechanics of carbon
nanotubes: From continuum elasticity to atomistic fracture," B. I.
Yakobson, C. J. Brabec, and J. Bernholc, J. Computer-Aided Materials Design 122. "Theory of Group-IV Impurities
in Wide Gap Nitrides," P. Boguslawski and J. Bernholc, Proc. 24th
Intern. Conf. on the Physics of Semiconductors, p. 2889, ed. M. Scheffler and
R. Zimmermann, World Scientific (1996). 123. "Theory of Interfaces in
Wide-Gap Nitrides," M. Buongiorno Nardelli, K. Rapcewicz, E. L. Briggs,
C. Bungaro and J. Bernholc, MRS Symp. Proc. Vol. 449, p. 465 (1997). 124. "A consistent methodology for
calculating surface and interface energies,'' K. Rapcewicz, B. Chen, B.
Yakobson and J. Bernholc, Phys. Rev. B 125. "Tensile Strength, Atomistics
of Fracture, and C-chain Unraveling in Carbon Nanotubes," B. I.
Yakobson, M. P. Campbell, C. J. Brabec, J. Bernholc, Comp. Mat. Sci. 126. "Ab initio simulations of the
Si (100) surface: steps and melting," C. Roland, M. G. Wensell, Q.-M.
Zhang, P. Boguslawski and J. Bernholc, in Dynamics of Crystal Surfaces and
Interfaces, Series Editor, M. F. Thorpe, edited by P. M. Duxbury and T. J.
Pence, p. 135-145 (1997). 127. "Theory of interfaces and
surfaces in wide-gap nitrides," M. Buongiorno Nardelli, K. Rapcewicz and
J. Bernholc, J. Vac. Sci. Techn. B, 128. "Real-Space Multigrid Methods
for Large-Scale Electronic Structure Problems," J. Bernholc, E. L.
Briggs, D. J. Sullivan, C. J. Brabec, M. Buongiorno Nardelli, K. Rapcewicz,
C. Roland and M. Wensell, Int. J. Quant. Chem. 129. "Doping properties of C, Si,
and Ge impurities in GaN and AlN," P. Boguslawski and J. Bernholc, Phys.
Rev. B 130. "Polarization field effects on
the electron-hole recombination dynamics in In 131. "Modeling of Structural
Stability and Tensile Strength of Carbon Nanotubes," B. I. Yakobson, M.
Buongiorno Nardelli, M.-P. Campbell, C. J. Brabec, and J. Bernholc, in Recent
Advances in the Chemistry and Physics of Fullerenes and Related Materials,
edited by K.M. Kadish and R.S. Ruoff, vol. 4, p. 907, Electrochemical Society
(1997). 132. "Lip-lip interactions and the
growth of multiwalled carbon nanotubes," M. Buongiorno Nardelli, C. J.
Brabec, A. Maiti, C. Roland, and J. Bernholc, Phys. Rev. Lett. 133. "Theory of surface morphology
of wurtzite GaN (0001) surfaces," K. Rapcewicz, M. Buongiorno Nardelli,
and J. Bernholc, Phys. Rev. B 134. "Mechanism of Strain Release in
Carbon Nanotubes," M. Buongiorno Nardelli, B. I.
Yakobson and J. Bernholc, Phys. Rev. B 135. "Segregation effects at
vacancies in Al 136. "Theory Of Interfaces And
Surfaces Of Wide-Gap Nitrides," K. Rapcewicz, M. Buongiorno Nardelli, C.
Bungaro,E. L. Briggs, and J. Bernholc, in "Nitride Semiconductors",
edited by F. A. Ponce, S. P. DenBaars, B. K. Meyer, S. Nakamura, and S.
Strite, MRS. Symp. Proc. Vol. 482, p. 899 (1998). 137. "Chemical Trends in Impurity
Incorporation into Si(100)," M. Ramamoorthy, E.
L. Briggs, and J. Bernholc Phys. Rev. Lett. 138. "InP(001)(2x4): A new type of
dimer reconstruction," W. G. Schmidt, J. Bernholc and F. Bechstedt,
Proc. 24th Int. Conf. Phys. Semicond., World Scientific (1999). 139. "Structural fingerprints in the
reflectance anisotropy spectra of InP(001)(2x4) surfaces," W. G.
Schmidt, E. L. Briggs, J. Bernholc and F. Bechstedt, Phys. Rev. B 140. "Doping and segregation effects
in AlGaN systems," P. Boguslawski and J. Bernholc, 1998 IEEE
Semiconducting and Insulating Materials Conference, edited by Z.
Liliental-Weber and C. Miner, p. 233. (1999). 141. "Surface sensitivity of
impurity incorporation: Mg at GaN (0001) surfaces, " C. Bungaro, K.
Rapcewicz and J. Bernholc, Phys. Rev. 142. "Theoretical bounds for
multiwalled carbon nanotube growth," M. Buongiorno Nardelli, C. Roland
and J. Bernholc, Chem. Phys. Lett. 143. "Brittle and ductile behavior
in carbon nanotubes," M. Buongiorno Nardelli, B. I. Yakobson and J.
Bernholc, Phys. Rev. Lett. 144. "Interplay of Chemical and
Strain Effects at Boron-doped Si(100)," M.
Ramamoorthy, E. L. Briggs and J. Bernholc, Phys. Rev. B 145. "Defect Energetics and Impurity
Incorporation Mechanisms at the Arsenic-Passivated Si(100)
Surface," M. Ramamoorthy, E. L. Briggs and J. Bernholc, Phys. Rev. B 146. "2x4 GaP(100) surface: atomic
structure and optical anisotropy," A. M. Frisch, W. G. Schmidt, J.
Bernholc, M. Pristovsek, N. Esser and W. Richter, Phys. Rev. B 147. "Addimers on strained carbon
nanotubes: a new route for quantum dot formation?" D. Orlikowski, M.
Buongiorno Nardelli, J. Bernholc, and C. Roland, Phys. Rev. Lett. 148. "Mechanical Properties and
Electronic Transport in Carbon Nanotubes," J. Bernholc, M. Buongiorno
Nardelli, J.-L. Fattebert, D. Orlikowski, R. Roland and Q. Zhao, in
"Nanotubes," edited by D. Tomanek and R. J. Enbody, Kluwer Academic
Publishing (2000). 149. "Mechanical deformations and
coherent transport in carbon nanotubes," M. Buongiorno Nardelli and J.
Bernholc, Phys. Rev. B 150. "GaP(001) and InP(001):
Reflectance anisotropy and surface geometry, " N. Esser, W. G. Schmidt,
J. Bernholc, A. M. Frisch, P. Vogt, M. Zorn, M. Pristovsek, W. Richter, F.
Bechstedt, Th. Hannappel and S. Visbeck, J. Vac. Sci. Techn. B 151. "(001) surfaces of GaP and InP:
Structural motifs, electronic states and optical signatures," W. G.
Schmidt, J. Bernholc and F. Bechstedt, Appl. Surf. Sci. 152. "Self-energy effects in the
optical anisotropy of GaP(001),'' W.G. Schmidt, J.
L. Fattebert, J. Bernholc and F. Bechstedt, Surf. Rev. Lett. 153. "Angle resolved photoemission
spectroscopy of the InP(001) surface," A. M. Frisch, P. Vogt, S.
Visbeck, Th. Hannappel, F. Willig, W. Braun, W. Richter, J. Bernholc, W. G.
Schmidt and N. Esser Appl. Surf. Sci. 154. "Understanding reflectance
anisotropy: Surface-state signatures and bulk-related features in the optical
spectrum of InP(001)(2x4)," W. G. Schmidt, N. Esser, A. M. Frisch, P.
Vogt, J. Bernholc, F. Bechstedt, M. Zorn, Th. Hannappel, S. Visbeck, F.
Willig, W. Richter, Phys. Rev. B 155. "Towards
grid-based O(N) DFT methods: optimized
non-orthogonal orbitals and multigrid acceleration," J.-L. Fattebert and J. Bernholc,
Phys. Rev. B 156. "Step-induced optical
anisotropy of Si(111):H surfaces," W. G.
Schmidt and J. Bernholc, Phys. Rev. B, 157. "Ab initio phonon dispersions
of wurtzite AlN, GaN and InN," C. Bungaro, K. Rapcewicz and J. Bernholc,
Phys. Rev. B 158. "Mechanical properties, defects
and electronic behavior of carbon nanotubes," M. Buongiorno Nardelli,
J.-L. Fattebert, D. Orlikowski, C. Roland, Q. Zhao and J. Bernholc, Carbon 159. "Simulations of STM images and
quantum transport in defective carbon nanotubes," D. Orlikowski, M.
Buongiorno Nardelli, J. Bernholc and C. Roland, Phys. Rev. B 160. "Atomic Transformations and
Quantum Transport in Carbon Nanotubes," J. Bernholc, M. Buongiorno
Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland, F. Rose and Q. Zhao, MRS
Proc. vol. 593, edited by J. Robertson, J.P. Sullivan, O. Zhou, T.B. Allen,
and B.F. Coll (2000). 161. "Addimers on strained carbon
nanotubes: a new route for quantum dot formation," D. Orlikowski , M.
Buongiorno Nardelli, J. Bernholc and C. Roland, MRS Proc. vol. 593, edited by
J. Robertson, J.P. Sullivan, O. Zhou, T.B. Allen, and B. F. Coll (2000). 162. "Surface segregation and
interface stability of AlN/GaN, GaN/InN, and AlN/InN {0001} epitaxial
systems," P. Boguslawski, K. Rapcewicz, and J. Bernholc, Phys. Rev. B 163. "Understanding reflectance anisotropy: Surface-state signatures and
bulk-related features," W. G. Schmidt, F. Bechstedt, and J. Bernholc, J.
Vac. Sci. Tech. B 164. "Terrace and step contributions
to the surface optical anisotropy of Si(001),"
W.G. Schmidt, F. Bechstedt and J. Bernholc, Phys. Rev. B 165. "Terrace and step contributions
to the surface optical anisotropy of Si(001),"
W.G. Schmidt, F. Bechstedt and J. Bernholc, Proc. 25th Intern. Conf. Phys.
Semicond., Springer-Verlag, Berlin, 299 (2001). 166. "Optical anisotropy of the
SiC(001) (3x2) surface: evidence for the two-adlayer asymmetric-dimer
model," W. Lu, W. G. Schmidt, E. L. Briggs, and J. Bernholc, Phys. Rev.
Lett. 167. "Theoretical investigations of
carbon nanotube growth," C. Roland, J. Bernholc, C. Brabec, M.
Buongiorno Nardelli, and A. Maiti, Mol. Sim. 168. "An O(N)
real-space method for ab initio quantum transport calculations: application
to carbon nanotube-metal contacts," M. Buongiorno Nardelli, J.-L.
Fattebert, and J. Bernholc, Phys. Rev. B 169. "Structural and electronic
properties of tapered carbon nanotubes," V. Meunier, M. Buongiorno
Nardelli, C. Roland, and J. Bernholc, Phys. Rev. B 170.
"Ultimate strength of carbon nanotubes: a
theoretical study," Q. Zhao, M. Buongiorno Nardelli and J. Bernholc,
Phys. Rev. B 171. "GaAs(001)
Surface Reconstructions: Geometries, Chemical Bonding and Optical
Properties," W.G. Schmidt, F. Bechstedt, and J. Bernholc, Appl. Surf.
Sci. 190, 264 (2002). 172. "GaAs(001): Surface structure
and optical properties," W. G. Schmidt, F. Bechstedt, K. Fleischer, C.
Cobet, N. Esser, W. Richter, J. Bernholc, and G. Onida, Phys. Stat. Sol. 173. "Quantum Transport in
Nanotube-Based Structures," M. Buongiorno Nardelli, J.-L. Fattebert, and
J. Bernholc, Proc. Mat. Res. Soc. 174. "Li uptake in carbon nanotube
system: a first principles investigation," V. Meunier, J. Kephart, C.
Roland, and J. Bernholc, Mat. Res. Soc. Symp. Proc. 706, Z8.8 (2002). 175. "Structure and Energetics of
Ga-rich GaAs(001) Surfaces," K. Seino, W. G.
Schmidt, F. Bechstedt, and J. Bernholc, Surf. Sci. 176. "Ab initio investigations of
lithium diffusion in carbon nanotube systems," V. Meunier, C. Roland, J.
Bernholc, Phys. Rev. Lett. 177. "Surface Segregation of Ge at SiGe(001) by Concerted Exchange Pathways," P.
Boguslawski and J. Bernholc, Phys. Rev. Lett. 178. "Electronic and field emission
properties of BN/C nanotube superlattices," V. Meunier, C. Roland, J.
Bernholc, and M. Buongiorno Nardelli, Appl. Phys. Lett. 179. "Cycloaddition reaction vs
dimer cleavage at the Si(001): C 180. "Spontaneous polarization and
piezoelectricity in boron nitride nanotubes," S. M. Nakhmanson, V.
Meunier, J. Bernholc, M. Buongiorno Nardelli, Phys. Rev. B 181. "Interplay of surface
reconstruction and surface electric fields in the optical spectroscopy of
GaAs(001), W. G. Schmidt, F. Bechstedt, W. Lu and J. Bernholc, Phys. Rev. B 182. "Intrinsic electron transport
properties of carbon nanotube Y-junctions," V. Meunier, M. Buongiorno
Nardelli, J. Bernholc, T. Zacharia, and C. Charlier, Appl. Phys. Lett. 183. "First-Principles Study of
Molecular Springs under Shear Deformation," H. S. Kang and J. Bernholc,
J. Phys. Chem. 184. "Field Emission Properties of
BN/C and BN@C hybrids," V. Meunier, M. Buongiorno Nardelli, W. Shelton,
C. Roland, J. Bernholc, and T. Zacharia, Mat. Res. Soc. Symp. Proc. Vol. 739,
H5.7 (2003). 185. "Nanowire-induced optical
anisotropy of the Si(111)-In surface," S. Wang, W. Lu, W. G. Schmidt and
J. Bernholc, Phys. Rev. B 186. Response 187. "Mn Interstitial Diffusion in
GaMnAs," K.W. Edmonds, P. Bogusławski, B.L. Gallagher, R.P.
Campion, K.Y. Wang, N.R.S. Farley, C.T. Foxon, M. Sawicki, T. Dietl, M.
Buongiorno Nardelli, J. Bernholc, Phys. Rev. Lett. 188. "Calculation of surface optical
properties: From qualitative understanding to quantitative predictions,"
W. G. Schmidt, K. Seino, P. H. Hahn, F. Bechstedt, W. Lu, S. Wang, and J.
Bernholc, Thin Solid Films 189. "Atomic Indium nanowires on
Si(111): The (4x1)-(8x2)-phase transition studied with Reflectance Anisotropy
Spectroscopy," K. Fleischer, S. Chandola, N. Esser, W. Richter, J. F.
McGilp, F. Bechstedt, S. Wang, W. Lu, W.G. Schmidt, J. Bernholc, Appl. Surf.
Sci. 190. "Gallium-rich reconstructions
on GaAs(001)," M. Pristovsek, S. Tsukamoto, A. Ohtake, N. Koguchi, B. G.
Orr, W. G. Schmidt, and J. Bernholc, Phys. Stat. Sol. (b) 191. "Ab initio studies of
polarization and piezoelectricity in vinylidene fluoride and BN-based
polymers," S. M. Nakhmanson, M. Buongiorno Nardelli and J. Bernholc,
Phys. Rev. Lett. 192. "Simulations of nanotube-based
structures and devices," J. Bernholc, M. Buongiorno Nardelli, W. Lu, V.
Meunier, S. Nakhmanson and Q. Zhao, Proc. Conf. on Foundations of
Nanoscience: Self-assembled Architectures and Devices, Science Technica, 367
(2004). 193. "Large-scale
quantum-mechanical simulations of nanoscale devices and new materials,"
J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. M. Nakhmanson, and
Q. Zhao, Proceedings of DoD 2004 Users Group Conference, IEEE Computer
Society, 34 (2004). 194. "Oxidation- and
organic-molecule-induced changes of the Si surface optical anisotropy: ab
initio predictions, W. G. Schmidt, F. Fuchs, A. Hermann, K. Seino, F.
Bechstedt, R. Passmann, M.Wahl, M. Gensch, K. Hinrichs, N. Esser, S. Wang, W.
Lu and J. Bernholc, J. Phys.: Condens. Matter 195. "Atomic
Scale Design of Nanostructures," J. Bernholc, M. Buongiorno Nardelli, W.
Lu, V. Meunier, S. M. Nakhmanson, and Q. Zhao, Proc. Indo-US workshop on
Nanoscale Materials: From Science to Technology, edited by S. N. Sahu, R. K.
Choudhury, and P. Jena, Nova Science Publishers, (2006). 196. "Theory of Electronic Structure
and Magnetic Interactions in (Ga,Mn)N and
(Ga,Mn)As," P. Bogusławski, and J. Bernholc, AIP Conf. Proc. 197. "Optical Absorption of Water:
Coulomb Effects versus Hydrogen Bonding," P. H. Hahn, W. G. Schmidt, K.
Seino, M. Preuss, F. Bechstedt, and J. Bernholc, Phys. Rev. Lett. 198. "Carbon
nanotube-metal cluster composites: a new road to chemical sensors?" Q. Zhao, M. Buongiorno Nardelli, W. Lu and J. Bernholc, Nano
Letters 199. "Non-equilibrium quantum
transport properties of organic molecules on silicon," W. Lu, V. Meunier,
and J. Bernholc, Phys. Rev. Lett. 200. "Fermi level effects on the
electronic structure and magnetic couplings in (Ga,Mn)N,"
P. Bogusławski and J. Bernholc, Phys. Rev. B 201. "Properties
of wurtzite 202. "Electron transport in
molecular systems," V. Meunier, W. Lu, J. Bernholc, and B. G. Sumpter,
Journal of Physics: Conference Series 16, 283 (2005). 203. "Mn Interstitial Diffusion in
GaMnAs - Reply," K.W. Edmonds, P. Bogusławski, B.L. Gallagher, R.P.
Campion, K.Y. Wang, N.R.S. Farley, C.T. Foxon, M. Sawicki, T. Dietl, M.
Buongiorno Nardelli, J. Bernholc, Phys. Rev. Lett. 204. "Multiscale
simulations of quantum structures," J. Bernholc, W. Lu, S. M.
Nakhmanson, V. Meunier, and M. Buongiorno Nardelli, Proceedings of DoD 2005
Users Group Conference, IEEE Computer Society, 18 (2005). 205. "Collective
polarization effects in beta-polyvinylidene fluoride and its copolymers with
tri- and tetrafluoroethylene," S. M. Nakhmanson, M. Buongiorno Nardelli
and J. Bernholc, Phys.
Rev. B 206. "Hydrogenation effects on the
structural transition of C60," J.-Y. Yi and J. Bernholc, Chem. Phys.
Lett. 207. "Interfacial segregation and
electrodiffusion of dopants in AlN/GaN superlattices," P. Boguslawski,
N. Gonzalez Szwacki, and J. Bernholc, Phys. Rev. Lett. 208. "Density Functional Theory
Studies of Quantum Transport in Molecular Systems," V. Meunier, W. Lu,
B. G. Sumpter, 209. "Multiscale simulations of
quantum structures," J. Bernholc, M. Buongiorno Nardelli, W. Lu, V.
Ranjan, S. Wang, and L. Yu, Proceedings of DoD 2006 Users Group Conference,
IEEE Computer Society, 182 (2006). 210. "Atomic
Scale Design of Nanostructures," J. Bernholc, W. Lu, S. M. Nakhmanson,
P. H. Hahn, V. Meunier, M. Buongiorno Nardelli, and W. G. Schmidt, Molecular
Physics, 211. "Resonant
Coupling and Negative Differential Resistance in
Metal/Ferrocenyl-Alkanethiolate/STM structures," S. Wang, W. Lu, Q. Zhao, and J. Bernholc,
Phys. Rev. B 212. "Implementation
of ultrasoft pseudopotentials in large-scale, grid-based electronic structure
calculations," M. Hodak, S. Wang, W. Lu, and J. Bernholc, Phys. Rev. B, 213. "Multiscale simulations of high
performance capacitors and nanoelectronic devices," J. Bernholc, V.
Ranjan F. Ribeiro, W. Lu, L. Yu, and M. Buongiorno Nardelli, Proceedings of
DoD 2007 Users Group Conference, IEEE Computer Society, 194 (2007). 214. "Phase
Equilibria in High Energy Density PVDF-Based Polymers," V. Ranjan, L.
Yu, M. Buongiorno Nardelli and J. Bernholc, Phys. Rev. Lett, 215. "Hybrid
ab initio Kohn-Sham DFT/frozen-density orbital-free DFT simulation method
suitable for biological systems," M. Hodak, W. Lu, and J. Bernholc, J.
Chem. Phys. 216. "Effects of end group
functionalization and level alignment on electron transport in molecular
devices," G. Kim, S. Wang, W. Lu, M. Buongiorno Nardelli, and J.
Bernholc, J. Chem. Phys. 217. "Doping-dependent
negative differential resistance in hybrid organic/inorganic Si-porphyrin-Si
junctions," F. J. Ribeiro, W. Lu, and J. Bernholc, ACS Nano 218. "Equivalence of dipole
correction and Coulomb cutoff techniques in supercell calculation," L.
Yu, V. Ranjan, W. Lu, J. Bernholc and M. Buongiorno Nardelli, Phys. Rev. B 219. "Recent developments and
applications of the real-space multigrid method," J. Bernholc, M. Hodak,
and W. Lu, J. Phys. Condens. Matter 220. "Multiscale simulations of high
performance capacitors and nanoelectronic devices," J. Bernholc, J.
Jiang, V. Ranjan, L. Yu, M. Buongiorno Nardelli, and W. Lu, Proceedings of
DoD 2008 Users Group Conference, IEEE Computer Society (2008). 221. "Functional implications of
multistage copper binding to the prion protein," M. Hodak, R. Chisnell,
W. Lu, and J. Bernholc, Proc. Nat. Acad. Sci. 222. "Edge states and optical
transition energies in carbon nanoribbons," J. Jiang, W. Lu and J.
Bernholc, Phys. Rev. Lett. 223. "Performance evaluation for
petascale quantum simulation tools", S. Tomov, W. Lu, J. Bernholc, S.
Moore, and J. Dongarra, Proceedings of Cray User Group 2009 (CUG09): Compute
the Future (2009). 224. "Electronic Properties of
High-Performance Capacitor Materials and Nanoscale Multiterminal
Devices," J. Bernholc, L. Yu, K. Saha, V. Ranjan, M. Buongiorno
Nardelli, W. Lu, and V. Meunier, Proceedings of DoD 2009 Users Group
Conference, IEEE Computer Society, p. 313 (2009). 225. "First principles
investigations of dielectric properties of polypropylene/metal-oxide
interfaces," L. Yu, V. Ranjan, M. Buongiorno Nardelli, and J. Bernholc,
Phys. Rev. B 226. "First-principles methodology
for quantum transport in multiterminal junctions," K. K. Saha, W. Lu, J.
Bernholc, V. Meunier, J. Chem. Phys. 227. "Insights
into prion protein function from atomistic simulations," M. Hodak and J.
Bernholc, Prion 228. "Electron transport in multiterminal
molecular devices: A density functional theory study," K. K. Saha, W.
Lu, J. Bernholc, V. Meunier, Phys. Rev. B 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 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. 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. Saha, 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.
Turnbull, W. Lu, P. Boguslawski, and J. Bernholc, .J. Chem. Phys. 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 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. 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 Illinois
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 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 |