JERZY (JERRY) BERNHOLC

 

Personal

U.S. citizen. Married, two children.

 

 

 

 

Education

B.S., major in both Physics and Mathematics, University of Lund, Sweden, with Highest Scholastic Honors, 1973.

 

 

Ph.D., Physics, University of Lund, Sweden, 1977.

 

 

 

 

Address

Center for High Performance Simulations, North Carolina State University, Raleigh, NC 27695-7518, phone (919) 515-3126; fax (919) 513-4804; email: bernholc@ncsu.edu.

 

 

 

 

Professional Experience

Drexel Professor of Physics and Director, Center for High Performance Simulation, 2004-present; Co-Director, Institute for Computational Science and Engineering, 2008-present, Drexel Professor of Physics, 2000-2004; Professor 1990 - 2000; Associate Professor, 1986-1990.

 

 

 

 

 

Senior Physicist, Corporate Research Science Laboratories, Exxon Research and Engineering Company, Clinton, NJ, 1980-1986.

 

 

 

 

 

Postdoc, International Business Machines (IBM), Inc. Research Division, Yorktown Heights, NY, 1978-1980.

 

 

 

 

Concurrent Positions

Visiting Distinguished Scientist, Oak Ridge National Laboratory, Oak Ridge, TN, 7/02 - present.

 

 

 

 

 

Consultant, The Dow Chemical Company, Corporate R & D, Midland, MI, 6/99 - 8/04.

 

 

 

 

 

Visiting Associate, Department of Chemistry, California Institute of Technology, Pasadena, CA, 2/82-3/82.

 

 

 

 

 

Visiting Scientist, Department of Theoretical Physics, University of Lund, Sweden, 9/78-12/78.

 

 

 

 

Research Interests

Theoretical condensed matter physics, materials science and chemistry; computational physics, computational biology, electronic structure theory, nanoscale science and technology, nano and molecular electronics, nanotubes, surfaces and interfaces, impurities in semiconductors, multiscale methods, parallel computation.

 

 

 

 

Honors and Awards

American Association for the Advancement of Science Fellow, 2011.

 

 

Materials Research Society Fellow, 2011.

 

 

Outstanding Referee, American Physical Society, 2011.

 

 

Jesse Beams Award for Outstanding Research, Southeastern Section of the American Physical Society, 2003.

 

 

Marquis Who's Who in the World, 2002-.

 

 

Chair, Division of Computational Physics, American Physical Society, 2003-4. (Vice Chair, 2001-2, Chair Elect, 2002-3, Past Chair, 2004-5.)

 

 

Marquis Who's Who in the World, 2002-.

 

 

Marquis Who's Who in America, 2001-.

 

 

Finalist, Computerworld Smithsonian Science Award, 1997.

 

 

Creativity extension for FY97 and 98, NSF, 1996.

 

 

Nominee for Computerworld Smithsonian Technology Leadership Award for Breakthrough Computational Science, 1993.

 

 

Alumni Outstanding Research Award, NCSU, 1992.

 

 

Fellow, American Physical Society, 1991.

 

 

American Men and Women of Science, 1982-

 

 

"Outstanding Innovation Award" for work on "Electronic Structure of Point Defects in Solids," IBM Research Division, 1979.

 

 

The King Oscar the IInd Award, Sweden, 1978.

 

 

Lund Mathematical Society Award, Sweden, 1972.

 

 

 

 

Boards and Panels

Board of Directors, Telluride Research Center, 1986-92.

 

 

Joint Peer Review Board for the Pittsburgh and Illinois Supercomputing Centers, 1988-91.

 

 

Technical Advisory Council of the North Carolina Supercomputing Center, 1990-92.

 

 

NSF Panel on High Performance Computing and Communications, Washington, DC, August 1992.

 

 

ONR Panel on Foreign Field Offices, Lansdowne, VA, August 1992.

 

 

NCSU representative, Academic Affiliates of the Pittsburgh Supercomputing Center, 1993-7.

 

 

Committee on Hardware Upgrades, NC Supercomputing Center, 1993-94.

 

 

Panel on massively parallel computing, Fifth Conference on Computational Research on Materials, Morgantown, West Virginia, May 1995.

 

 

Chair, North Carolina Committee on Partnerships for Advanced Computational Infrastructure, 1996-9.

 

 

NC Supercomputing Center Hardware Upgrade Committee 1997-2003.

 

 

NC Supercomputing Center's Advisory Group, 1998-2003.

 

 

Leader of Nanomaterials/Electronic Structure Team, National Computational Science Alliance (NCSA), 1998-2002.

 

 

Executive Committee, National Computational Science Alliance (NCSA), 1998-2002.

 

 

Specialist Editor in Computational Materials Science, Computer Physics Communications, Elsevier, 1998-2008.

 

 

Committee of Visitors, NSF, Supercomputing Centers and Computational Infrastructure Program, May 1999.

 

 

Oak Ridge National Laboratory's Review Committee for Advanced Scientific Computing, FY2001 Director's R&D Fund, August 2000.

 

 

Oak Ridge National Laboratory's Review Committee for Advanced Scientific Computing, FY2002 Director's R&D Fund, August 2001.

 

 

Testimony to NSF's Blue Ribbon Panel on Cyber Infrastructure, December 2001.

 

 

Chair, Fellowship Committee of the Division of Computational Physics of the APS, 2002.

 

 

Oak Ridge National Laboratory's Review Committee for Advanced Scientific Computing, FY2003 Director's R&D Fund, August 2002.

 

 

Scientific Advisory Committee of the Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, 2002 - 2005.

 

 

Steering Committee of the Nanomaterials Theory Institute, Oak Ridge National Laboratory, 2002 -2005.

 

 

Panel on Grand Challenges in Nanotechnology. Annual Meeting of American Institute of Chemical Engineers, Indianapolis , Indiana, November 2002.

 

 

Strategic Planning Workshop, Office of Science, Department of Energy, Washington, D.C., January 2003.

 

 

Advisory Committee, Division of Computer Science and Mathematics, Oak Ridge National Laboratory, 2003-2010.

 

 

Workshop on Grand Challenges in Nanomaterials: Panels on Virtual Materials and on Binary Logic, NSF, Arlington, VA, June 2003.

 

 

Workshop on the "Science Case for Large-Scale Simulation," Panel on Nanoscience, DOE, Arlington, VA, June 2003.

 

 

Oak Ridge National Laboratory's Review Committee for Advanced Scientific Computing, FY2004 Director's R&D Fund, August 2003.

 

 

Review panel of Materials Sciences Division of Lawrence Berkeley Laboratories, San Francisco, CA, August 2003.

 

 

Ad Hoc Committee on Condensed Matter Physics, APS, Washington, DC, September 2003.

 

 

Chair, Fellowship Committee of the Division of Computational Physics of the APS, 2004.

 

 

Testimony to DOE Basic Energy Sciences Advisory Committee, subcommittee on "Challenges and Opportunities in Theory and Computation," April 2004.

 

 

Chair, Committee on Government Relations, Division of Computational Physics of the APS, 2004-5.

 

 

Oak Ridge National Laboratory's Review Committee for Advanced Scientific Computing, FY2005 Director's R&D Fund, August 2004.

 

 

Member, Jesse Beams Award Committee, Southeastern Section of the American Physical Society, 2004.

 

 

Rahman Prize Committee, American Physical Society, Vice Chair, 2004, Chair 2005.

 

 

Workshop on "Basic Research Needs for Effective Solar Energy Utilization," Panel on "Crosscutting Areas: New Tools," DOE, Bethesda, Maryland, April 2005.

 

 

Chair, Scientific Advisory Committee of the Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, 2005 - 2007, past chair 2008.

 

 

NSF Review Panel of the Center of Integrated Nanomechanical Systems" (COINS) at UC Berkeley, May 2005.

 

 

Oak Ridge National Laboratory's Review Committee for Advanced Scientific Computing, FY2005 Director's R&D Fund, July 2005.

 

 

Chair, Users Group, National Center for Computational Sciences, Oak Ridge National Laboratory, 2005-2007, past Chair, 2008

 

 

Roundtable Panel on Nanotechnology for Energy and Environment, First NCSU Workshop on Nanotechnology for Energy and Environment, October 2005.

 

 

Advisory Committee, National Center for Computational Sciences, Oak Ridge National Laboratory, 2005-2008.

 

 

Member, Scientific Editorial Board, Computational Science and Discovery Journal, Institute of Physics, 2006-2012.

 

 

NSF Review Panel of the Network for Computation Nanotechnology at Purdue University, June 2006.

 

 

TeraGrid Planning Workshop, NSF, Chicago, IL, August 2007.

 

 

Workshop on Computational Research Needs in Alternative & Renewable Energy, Panel on Solar Energy, DOE, Rockville, MD, September 2007.

 

 

Workshop on Cyber-Enabled Discovery and Innovation, NSF, Arlington, VA, October 2007.

 

 

Advisory Committee, National Institute for Computational Sciences, University of Tennessee and Oak Ridge National Laboratory, 2008-2011.

 

 

Member, DOE PSAAP Review Panel at California Institute of Technology, Los Angeles, CA, October 2009.

 

 

Workshop on Cyberscience: Grand Challenges and Implications for Cyberinfrastructure, NSF, Arlington, Virginia, April 2010.

 

 

Member, DOE PSAAP Review Panel at California Institute of Technology, Los Angeles, CA, October 2010.

 

 

Advisory Committee, Division of Computer Science and Mathematics, Oak Ridge National Laboratory, 2010-.

 

 

Member, NSF’s XSEDE (eXtreme Science and Engineering Digital Environment) Technical Audit Service (TAS) Advisory Committee, 2010-.

 

 

Oak Ridge National Laboratory's Review Committee for Advanced Materials & Interfacial Processes, FY2011 Director's R&D Fund, August 2010.

 

 

Member, Computing and Computational Sciences Directorate Advisory Committee, ORNL, 2011-2013.

 

 

Oak Ridge National Laboratory's Review Committee for Distinctive Scientific Capabilities Focus Area, FY2012 Director's R&D Fund, June 2011.

 

 

Member, DOE PSAAP Review Panel at California Institute of Technology, Los Angeles, CA, October 2011.

 

 

Editorial Board Member, Nature Scientific Reports, 2013-present.

 

 

Chair, Computing and Computational Sciences Directorate Advisory Committee, ORNL, 2014-

 

 

Member, Oak Ridge National Laboratory's Review Committee for Computer Science and Math for Exascale Computing, FY2015 Director's R&D Fund.

 

 

Member, Oak Ridge National Laboratory's Science Advisory Board, 2014-

 

 

 

 

Program and Organi-zing Committees

Program Committee, Symposium on High Temperature Superconducting Materials, Chapel Hill, September 1987.

 

 

Co-Organizer, Symposium on "Impurities, Defects and Diffusion in Semiconductors: Bulk and Layered Structures," MRS Fall Meeting, November 1989.

 

 

Co-Organizer, Symposium on "Clusters and Cluster-Assembled Materials," MRS Fall Meeting, November 1990.

 

 

Co-Organizer, C60 Postdeadline Session, APS March Meeting, Cincinnati, Ohio, 1991.

 

 

Co-Organizer, C60 Focused Session, APS March Meeting, Indianapolis, Indiana, 1992.

 

 

Chairman, Organizing Committee, The Fourth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Raleigh, NC, May 1992.

 

 

Program Committee, 7th Trieste Semiconductor Symposium on Wide-Band-Gap Semiconductors, Trieste, Italy, June 1992.

 

 

Organizer, National Technological University course, "Buckyballs and Buckytubes: Novel Carbon-Based Nanomaterials," broadcast nationwide by satellite, June 1992.

 

 

Program Committee, Gordon Conference on Point Defects, Line Defects and Interfaces in Semiconductors, Plymouth, NH, July 1992.

 

 

Organizing Committee, 6th International Symposium on Small Particles and Inorganic Clusters, Chicago, September 1992.

 

 

Organizing Committee, The Fifth Annual Workshop on Recent Developments in Electronic Structure Algorithms, State College, PA, May 1993.

 

 

Organizing Committee, The Sixth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Santa Barbara, CA, June 1994.

 

 

Organizing Committee, The Seventh Annual Workshop on Recent Developments in Electronic Structure Algorithms, St. Mary's College, Maryland, May 1995.

 

 

Co-organizer, Symposium on Recent Progress in Computational Materials Science, IV Intern. Conf. on Advanced Materials, Cancun, Mexico, August 1995.

 

 

Program Committee, The Third Intern. Symp. on Atomically Controlled Surfaces and Interfaces, Raleigh, NC, October 1995.

 

 

Organizing Committee, The Seventh Annual Workshop on Recent Developments in Electronic Structure Algorithms, Minneapolis, Minnesota, June 1996.

 

 

Co-organizer, CECAM workshop on Grid, Multigrid and Wavelet Methods in Electronic Structure Calculations, Lyon, France, July 1996.

 

 

Discussion Leader, Gordon Conference on Point and Line Defects in Semiconductors, Andover, New Hampshire, August 1996.

 

 

Symposium on Wide-Gap Nitrides, APS March meeting, Kansas City, Missouri, 1997.

 

 

Organizing Committee, Symposium on Quantum Theory and Simulation of Bulk, Surface and Interface Phenomena, Raleigh, NC, June 1997.

 

 

Organizing Committee, The Ninth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Ithaca, New York, May 1997.

 

 

Organizing Committee, The Tenth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Philadelphia , Pennsylvania, May 1998.

 

 

Co-organizer, 1998 Division of Materials Physics Focused Session on III-V Nitride Semiconductors, APS March Meeting, Los Angeles, California (1998).

 

 

Organizing Committee, The Eleventh Annual Workshop on Recent Developments in Electronic Structure Algorithms, Urbana, Illinois, May 1999.

 

 

Co-chairman, NATO Research Workshop on Multiscale Computational Methods in Chemistry and Biology, Israel, April 2000.

 

 

Organizing Committee, The Twelve Annual Workshop on Recent Developments in Electronic Structure Algorithms, Atlanta, Georgia, May 2000.

 

 

Co-organizer, Division of Materials Physics Focused Session on Multiscale Modeling of Materials: From Atoms to Devices, APS March Meeting, Seattle, Washington (2001).

 

 

Organizing Committee, The Thirteenth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Princeton, New Jersey, June 2001.

 

 

Discussion Leader, ORNL Nanophase Materials Sciences Workshop, Oak Ridge, Tennessee, October 2001.

 

 

Discussion Leader, Workshop on Computational Modeling in Science and Engineering Education, Research Triangle Park, February 2002.

 

 

Symposium on "Computational Physics on the Nanoscale," APS March Meeting, 2002.

 

 

Organizing Committee, The Fourteenth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Berkeley, California, June 2002.

 

 

Discussion Leader, Second ORNL Nanophase Materials Sciences Workshop, Knoxville, Tennessee, June 2002.

 

 

Member, Program Committee, International Conference on Computational Physics, San Diego, California, September 2002.

 

 

Organizing Committee, The Fifteenth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Minneapolis, Minnesota, May 2003.

 

 

Chair, Program Committee, Division of Computational Physics of the APS, 2003.

 

 

Symposium on "Computational Physics on the Nanoscale," APS March Meeting, 2003.

 

 

Symposium on "Computational Biophysics" APS March Meeting, 2003.

 

 

Member, Scientific Committee, 7th International Conference on Intermolecular and Magnetic Interactions in Matter, Miedzyzdroje, Poland, September 2003.

 

 

Symposium on "Computational Materials Science" APS March Meeting, 2004.

 

 

Member, Program Committee, Division of Computational Physics of the APS, 2004.

 

 

Member, Program Committee, Southeastern Section of the APS, 2003.

 

 

Member, Organizing Committee, The Sixteenth Annual Workshop on Recent Developments in Electronic Structure Algorithms, New Brunswick, New Jersey, May 2004.

 

 

Member, Scientific Committee, Workshop on Functional Materials, Athens, Greece, September 2004.

 

 

Member, Organizing Committee, Fall Creek Falls Workshop on High-End Computing in Science and Engineering, Fall Creek Falls, TN, October 2004.

 

 

Member, Scientific Committee, Workshop on Functional Materials, Athens, Greece, September 2005.

 

 

Member, Organizing Committee, The Seventeenth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Ithaca, New York, June 2005.

 

 

Member, Organizing Committee, Fall Creek Falls Workshop on High-End Computing in Science and Engineering, Fall Creek Falls, TN, October 2005.

 

 

Co-organizer, Workshop on Enabling Petascale Science and Engineering Applications, Atlanta, GA, December 2005.

 

 

Member, Organizing Committee, The Eighteenth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Columbus, Ohio, June 2006.

 

 

Member, Scientific Committee, Workshop on Functional Materials, Athens, Greece, September 2006.

 

 

Member, Organizing Committee, Fall Creek Falls Workshop on High-End Computing in Science and Engineering, Fall Creek Falls, TN, October 2006.

 

 

Organizing Committee, workshop on "Sustained Petaflops - Science Requirements, Application Design and Potential Breakthroughs," Oak Ridge National Laboratories, Tennessee, November 2006.

 

 

Chairman, Organizing Committee, The Nineteenth Annual Workshop on Recent Developments in Electronic Structure Methods, Raleigh, North Carolina, June 2007.

 

 

Organizing Committee, Conference on the Foundation of Molecular Modeling and Simulation, 2009.

 

 

Organizing Committee, Fall Creek Falls Workshop on High-End Computing in Science and Engineering, Nashville, TN, September 2007.

 

Organizing Committee, The Twentieth Annual Workshop on Recent Developments in Electronic Structure Methods, Urbana-Champaign, Illinois, June 2008.

 

 

Organizing Committee, Fall Creek Falls Workshop on High-End Computing in Science and Engineering, Nashville, TN, September 2008.

 

Co-organizer, Symposium on Recent Advances in Materials Physics, Nashville, TN, April 2009.

 

 

Organizing Committee, Fall Creek Falls Workshop on High-End Computing in Science and Engineering, Chattanooga, TN, September 2009.

 

 

Organizing Committee, The Twenty-First Annual Workshop on Recent Developments in Electronic Structure Methods, Davis, California, June 2009.

 

 

Program Committee, 2010 Gordon Research Conference on Defects in Semiconductors, New London, New Hampshire, August 2010.

 

 

Advisory Committee, Psi_k-2010 Conference, Berlin, Germany, September 2010.

 

 

Organizing Committee, The Twenty-Second Annual Workshop on Recent Developments in Electronic Structure Methods, Austin, Texas, June 2010.

 

 

Program Committee, The Second IASTED Intern. Conf. on Nanotechnology and Applications, NANA 2010, Cambridge, Massachusetts, November 2010.

 

 

Organizing Committee, The Twenty-Third Annual Workshop on Recent Developments in Electronic Structure Methods, Philadelphia, Pennsylvania, June 2011.

 

 

Scientific Committee, Joint Conference of Advanced Materials: FNMA11, IMIM11 and Auxetics11, Szczecin, Poland, September 2011.

 

 

Organizing Committee, The Twenty-Fourth Annual Workshop on Recent Developments in Electronic Structure Methods, Winston-Salem, North Carolina, June 2012.

 

 

Program Committee, 2012 Gordon Research Conference on Defects in Semiconductors, Biddeford, Maine, August 2012.

 

 

Organizing Committee, The Twenty-Fifth Annual Workshop on Recent Developments in Electronic Structure Methods, Williamsburg, Virginia, June 2013.

 

 

Organizing Committee, The Twenty-Six Annual Workshop on Recent Developments in Electronic Structure Methods, Denton, Texas, May 2014.

 

 

 

 

Special lectures

"Structure and Dynamics of Metal Clusters," Faraday Discussion in honor of 200th anniversary of Faraday's birth, Royal Institution, London, England, September 1991.

 

 

"Electronic Properties and Dynamics of solid C60," National Technological University satellite broadcast, June 1992.

 

 

"Quantum Molecular Dynamics Simulations of Fullerenes and Graphitic Microtubules," plenary lecture, 6th International Symposium on Small Particles and Inorganic Clusters, Chicago, September 1992.

 

 

"Diffusion in compound semiconductors and interdiffusion in superlattice structures," Sherman Fairchild lecture, Lehigh University, November 1993.

 

 

"Supercomputer Simulations of Advanced Materials," J. Bernholc, High Performance Computing -- Asia 95, Taipei, Taiwan, September 1995.

 

 

"Summer School in Computational Materials Science," four lectures, National Center for Supercomputing Applications (NCSA), Urbana, Illinois, August 1996.

 

 

"Large Scale Simulations of Materials," APCTP/ICTP Highlights in Condensed Matter Physics, Seul, Korea, June 1998.

 

 

"Simulation as a Tool for Materials Science," Royal Institution Bicentennial Symposium on "Scientific Computing for the Next Century," London, England, May 1999.

 

 

"Computational materials science," plenary lecture, Danish Physical Society, Nyborg, May 2000.

 

 

"Nanotubes: Their Properties and Applications," plenary lecture, Annual Meeting of American Institute of Chemical Engineers, Indianapolis, Indiana, November 2002.

 

 

"Large Scale Simulations of Novel Materials and Devices," plenary lecture, DoD High Performance Computing Meeting, Williamsburg, Virginia, June 2004.

 

 

"Atomic Scale Design of Nanostructures," plenary lecture, Nano and Giga Challenges in Microelectronics, Krakow, Poland, September 2004.

 

 

"Atomic Scale Design of Nanostructures," plenary lecture, Conference on the Foundation of Molecular Modeling and Simulation, Blaine, Washington, July 2006.

 

 

"Atomic Scale Design of Nanostructures," Masterworks lecture, SC06 - International Conference on High Performance Computing, Networking and Storage, Tampa, Florida, November 2006.

 

 

"Atomic Scale Design of Nanostructures," keynote lecture, ChinaNano2007 - International Conference on Nanoscience & Technology, Beijing, China, June 2007.

 

 

"Multiscale Simulations and Design of Nanomaterials and Devices," keynote lecture, CECAM Workshop on Computational approaches to semiconductor, carbon and magnetic nanostructures, Lyon, France, June 2008.

 

 

"Multiscale Simulations and Design of Nanomaterials and Biomolecules," keynote lecture, International Workshop on Multiscale Materials Modeling, Berlin, Germany, March 2009.

 

 

"Multiscale simulations of solvated biomolecules," keynote lecture, Workshop on Theory and Applications of Multi-Scale Modeling, Duke University, Durham, NC, September 2009.

 

 

"Multiscale simulations of solvated biomolecules," highlight seminar, Thomas Young Centre, London, England, July 2010.

 

 

"Hybrid Quantum Simulations of Biomolecules: the Role of Copper in Neurodegenerative Diseases," Breakthroughs Session, SciDAC 2010, Chattanooga, TN, July 2010.

 

 

 

 

Professional Societies

American Physical Society, Divisions of: Condensed Matter Physics, Materials Physics, Computational Physics, Chemical Physics, Biological Physics. Materials Research Society. Sigma Xi. American Association for the Advancement of Science.

 

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.        "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.

 

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, Schwabisch Gmund, 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, 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, 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.    "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: The Fourth International Workshop on High Performance Computing for Nanoscience and Technology, Austin, TX, November 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, 6th Nano and Giga Forum on Challenges in Electronics, Photonics and Renewable Energy, Phoenix, Arizona, March 2014.

 

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. 31), p. 465 (1976).

 

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

 

3.          "Scattering-Theoretic Method for Defects in Semiconductors: I. Tight-Binding Description of Vacancies in Si, Ge and GaAs," J. Bernholc and S. T. Pantelides, Phys. Rev. B 18, 1780 (1978).

 

4.          "Green's-Function Scattering-Theoretic Methods for Point Defects, Surfaces and Interfaces in Solids," S.T. Pantelides, J. Bernholc, J. Pollmann, and N. O. Lipari, Int. J. Quantum Chem., Chem. Symposium 12, 507 (1978).

 

5.          "Self-Consistent Method for Point Defects in Semiconductors - Application to the Vacancy in Silicon," J. Bernholc, N. O. Lipari and S.T. Pantelides, Phys. Rev. Lett. 41, 895 (1978).

 

6.          "The Electronic Structure of Point Defects in Semiconductors - A Self-Consistent Scattering-Theoretic Approach," J. Bernholc, S. T. Pantelides and N. O. Lipari, Proc. 14th Intern. Conf. on the Phys. of Semiconductors, Inst. Phys. Conf. Ser. No. 43, 429 (1979).

 

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

 

8.          "Scattering-Theoretic Method for Defects in Semiconductors: II. Self-Consistent Formulation and Application to the Vacancy in Silicon," J. Bernholc, N.O. Lipari and S.T. Pantelides, Phys. Rev. B 21, 3545 (1980).

 

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

 

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

 

11.       "Theory of Deep Impurities and Defects in Semiconductors," S.T. Pantelides, J. Bernholc and N.O. Lipari, Proc. of the 15th International Conference on the Physics of Semiconductors, J. Phys. Soc. Japan 49, Suppl. A, p. 235 (1981).

 

12.       "Theory of Point Defects and Deep Impurities in Semiconductors," J. Bernholc, N.O. Lipari, S.T. Pantelides and M. Scheffler, Proc. 11th International Conference on Defects and Radiation Effects in Semiconductors, Inst. Phys. Conf. Ser. No 59, p. 1 (1981).

 

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

 

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

 

15.       "The Electronic Structure of a Model Defect in Hydrogenated Amorphous Silicon," D.P. DiVincenzo, J.Bernholc and M.H. Brodsky, Proceedings of the 9th International Conference on Amorphous and Liquid Semiconductors, J. de Physique 42, 4-137 (1981).

 

16.       "Electronic Structure of Deep, sp-Bonded Substitutional Impurities in Silicon," J. Bernholc, N.O. Lipari, S.T. Pantelides and M. Scheffler, Phys. Rev. B 26, 5706 (1982).

 

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

 

18.       "Localized States and the Electronic Properties of a Hydrogenated Defect in Amorphous Silicon," D.P. DiVincenzo, J. Bernholc and M.H. Brodsky, Phys. Rev. B 28, 3246 (1983).

 

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

 

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

 

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

 

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

 

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

 

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

 

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

 

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

 

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

 

28.       "Bronsted Acid Sites in Transition Metal Oxide Catalysts: Modeling of Structure, Acid Strengths and Support Effects," J. Bernholc and J.A. Horsley, J. Phys. Chem. 91, 1526 (1987).

 

29.       "Microclusters of Carbon, Silicon and Germanium," J. Bernholc and J.C. Phillips, Proc. 18th Intern. Conf. on the Physics of Semiconductors, p. 1855, O. Engstrom, ed, World Scientific (1987).

 

30.       "Annealing of Fine Powders: Initial Shapes and the Disappearance of Grain Boundaries Between Small Particles," J. Bernholc, P. Salamon and R.S. Berry, The Physics and Chemistry of Small Clusters, P. Jena, B.K. Rao and S.N. Khanna, ed, Plenum, New York, p. 43 (1987).

 

31.       "Intrinsic Localized Defect States in a-Se Associated with Dihedral Angle Distortions," C.K. Wong, G. Lucovsky and J. Bernholc, J. Non-Cryst. Sol. 97&98, 1171 (1987).

 

32.       "Mechanism of Self-Diffusion in Diamond," J. Bernholc, A. Antonelli, T. M. Del Sole, Y. Bar-Yam, and S. T. Pantelides, Phys. Rev. Lett. 61, 2689 (1988).

 

33.       "Formation Energies, Abundances, and the Electronic Structure of Native Defects in Cubic SiC," C. Wang, J. Bernholc, and R. F. Davis, Rapid Communications, Phys. Rev. B 38, 12752 (1988).

 

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

 

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

 

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

 

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

 

38.       "Defect Abundances and Diffusion Mechanisms in Diamond, SiC, Si, and Ge," J. Bernholc, A. Antonelli, C. Wang, R. F. Davis, and S. T. Pantelides, in Atomistic Simulation of Materials, edited by D. Srolovitz and V. Vitek, Plenum, p. 33 (1989).

 

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

 

40.       "A New Monte Carlo Simulation Technique for the Study of Epitaxial Crystal Growth," D. A. Faux, C. K. Hall, and J. Bernholc, Molecular Simulation 4, 361 (1990).

 

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

 

42.       "The Wetted Solid - A Generalization of Plateau's Problem and Its Implications for Sintered Materials," P. Salamon, J. Bernholc, R.S. Berry, M. Carerra, and B. Andreson, J. Math. Phys., 31, 610 (1990).

 

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

 

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

 

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

 

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

 

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

 

48.       "Computer Simulation Studies of the Growth of Strained Layers by Molecular Beam Epitaxy," D. A. Faux, G. Gaynor, C. L. Carson, C. K. Hall, and J. Bernholc, Phys. Rev. B 42, 2914 (1990).

 

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

 

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

 

51.       "Shapes of Wetted Solids and Sinters," P. Basa, J. C. Schon, R. S. Berry, J. Bernholc, J. Jellinek, and P. Salamon, Phys. Rev. B 43, 8113 (1991).

 

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

 

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

 

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

 

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

 

56.       "Theory of Native Defects, Doping, and Diffusion in Diamond and SiC," J. Bernholc, S. A. Kajihara, C. Wang, A. Antonelli, and R. F. Davis, in Properties and Applications of SiC, Natural and Synthetic Diamond and Related Materials, Symp. Proc. of E-MRS, edited by A. A. Gippius, R. Helbig, and J. P. F. Sellschop, Mat. Sci. Eng. B11, 265 (1992).

 

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

 

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

 

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

 

60.       "Effect of the Local Disorder in a-Si on the Electronic Density of States at the Band Edges," B. N. Davidson, G. Lucovsky, and J. Bernholc, MRS Symp. Proc. 219, 581 (1992).

 

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

 

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

 

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

 

64.       "Effect of the Local Disorder in a-Si on the Electronic Density of States Near the Band Edges," B. N. Davidson, G. Lucovsky, and J. Bernholc, J. Non-Cryst. Solids 137 & 138, 307 (1991).

 

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

 

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

 

67.       "Quantum Molecular Dynamics of Clusters," J. Bernholc, J.-Y. Yi, Q.-M. Zhang, D. J. Sullivan, C. J. Brabec, S. A. Kajihara, E. B. Anderson, and B. N. Davidson, Proc. Intern. Symp. on the Physics and Chemistry of Finite Systems - From Clusters to Crystals, edited by P. Jena, S. N. Khanna, and B. K. Rao, Kluver Academic, p. 287 (1992).

 

68.       "Atomic Structure of Al-GaAs(110) Interfaces," J.-Y. Yi and J. Bernholc, Phys. Rev. Lett. 69, 486 (1992).

 

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

 

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

 

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

 

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

 

73.       "Structure, Dynamics, and Formation of Carbon and Aluminum Clusters," Q.-M. Zhang, J.-Y Yi, C. J. Brabec, E. B. Anderson, B. N. Davidson, S. A. Kajihara, and J. Bernholc, in Clusters and Fullerenes, edited by V. Kumar, T. P. Martin, and E. Tosatti, (World Scientific, Singapore, 1993) p. 83.

 

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

 

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

 

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

 

77.       "Quantum Molecular Dynamics Simulations of Fullerenes and Graphitic Microtubules," J. Bernholc, J.-Y. Yi, Q.-M. Zhang, C. J. Brabec, E. B. Anderson, B. N. Davidson and S. A. Kajihara, Z. Phys. D - Atoms, Molecules and Clusters 26, 74 (1993).

 

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

 

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

 

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

 

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

 

82.       "Si diffusion in GaAs and Si-induced interdiffusion in GaAs/AlAs superlattices," B. Chen, Q.-M. Zhang, and J. Bernholc, Rapid Communications, Phys. Rev. B 49, 2985 (1994).

 

83.       "Structural transformations, reactions, and electronic properties of fullerenes, onions, and buckytubes," J. Bernholc, C. J. Brabec, A. Maiti, and J.-Y. Yi, Comp. Mat. Sci. 2, 547 (1994).

 

84.       "Negative Electron Affinity Effects on the Diamond (100) Surface", J. van der Weide, Z. Zhang, P.K. Baumann, M.G. Wensell, J. Bernholc and R.J. Nemanich, Rapid Communications, Phys. Rev. B 50, 5803 (1994).

 

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

 

86.       "Structure of Si(001) surface with monoatomic steps", P. Boguslawski, Z. Zhang, Q. Zhang, and J. Bernholc, MRS Symp. Proc. (1994).

 

87.       "Reconstructions at Si- and C-terminated surfaces of 2H-SiC: an ab initio molecular dynamics study", Y-G. Hwang, P. Boguslawski, and J. Bernholc, MRS Symp. Proc. 327, 293 (1994).

 

88.       "Zero and finite temperature study of single fullerene cages and carbon "onions" -- geometry and shape," A. Maiti, C. J. Brabec, and J. Bernholc, Mod. Phys. Lett. B, 7, 1883 (1993).

 

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

 

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

 

91.       "Ab initio studies of single-height Si(001) steps," P. Boguslawski, Q.-M. Zhang, Z. Zhang, C. Roland, and J. Bernholc, Mat. Sci. and Eng. (B): Solid State Materials for Adv. Techn. 30, 167(1995).

 

92.       "Theory of Native Defects and of Carbon Doping in Wurtzite GaN," P. Boguslawski, E. Briggs, and J. Bernholc, Proc. 22nd Conf. Phys. Semicond., edited by D. J. Lockwood, p. 2331 (World Scientific, 1995).

 

93.       "Ab Initio Studies of Si (100) Steps of Monoatomic Height: Structure and Diffusion Barriers," C. Roland, P. Boguslawski, Q.M. Zhang, Z. Zhang and J. Bernholc, Proc. 22nd Conf. Phys. Semicond., edited by D. J. Lockwood, p. 493 (World Scientific, 1995).

 

94.       "Theory Of Growth Of Graphitic Nanotubes," A. Maiti, C. J. Brabec, C. M. Roland, and J. Bernholc, Proc. 22nd Conf. Phys. Semicond., edited by D. J. Lockwood, p. 2065 (World Scientific, 1995).

 

95.       "Theory Of Diffusion In Gaas/AlAs Superlattices," J. Bernholc, B. Chen, Q.-M. Zhang, C. Wang, S. K. Kajihara, and D. Sullivan, Proc. 22nd Conf. Phys. Semicond., edited by D. J. Lockwood, p. 2259 (World Scientific, 1995).

 

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

 

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

 

98.       "Ab Initio Studies of the Diffusion Barriers of Single-Height Si (100) Steps," Q.-M. Zhang, C. Roland, P. Boguslawski, and J. Bernholc, Phys. Rev. Lett. 75, 101 (1995).

 

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

 

100.    "Large Scale Electronic Structure Calculations Using Multigrid Methods, E. L. Briggs, D. J. Sullivan and J. Bernholc, in High Performance Computing 1995, edited by A. Tentner, p. 153 (The Society for Computer Simulation, 1995).

 

101.    "Native Defects in Gallium Nitride," P. Boguslawski, E. L. Briggs, and J. Bernholc, Rapid Communications, Phys. Rev. B 51, 17255 (1995).

 

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

 

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

 

104.    "Towards the identification of the dominant donor in GaN," P. Perlin, T. Suski, H. Teisseyre, M. Leszczynski, I. Grzegory, J. Jun, S. Porowski, P. Boguslawski, J. Bernholc, J. C. Chervin, A. Polian, and T. D. Moustakas, Phys. Rev. Lett. 75, 296 (1995).

 

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

 

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

 

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

 

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

 

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

 

110.    "Simulations of crystal growth: Step flow and low-temperature growth," C. Roland, Q.-M. Zhang, P. Boguslawski, G. H. Gilmer and J. Bernholc, MRS Symposium Proc. 399, 511 (1996).

 

111.    "Ab Initio Simulations of Materials," J. Bernholc, P. Boguslawski, C. Brabec, E. L. Briggs, A. Maiti, C. Roland, D. J. Sullivan, M. Wensell, B. Yakobson, Q.-M. Zhang and Z. Zhang, Proc. of the Science and Technology of Atomically Engineered Materials, edited by P. Jena, S. N. Khanna, and B. K. Rao, p. 193 (1996).

 

112.    "Amphoteric properties of substitutional carbon impurity in GaN and AlN," P. Boguslawski, E. L. Briggs, and J. Bernholc, Apl. Phys. Lett. 69, 233 (1996).

 

113.    "(Negative) Electron Affinity of AlN and AlGaN alloys," R. J. Nemanich, M. C. Benjamin, S. P. Bozeman, M. D. Bremser, S. W. King, B. L. Ward, R. F. Davis, B. Chen, Z. Zhang, and J. Bernholc, MRS Symposium Proceedings, Gallium Nitride and Related Materials, edited by F. A. Ponce, R. D. Dupuis, S. Nakamura and J. A. Edmond. (Mater. Res. Soc. Symp. Proc. 395, Boston, MA, Fall 1995) p 777.

 

114.    "Electronic Structure Calculations on a Real Space Mesh with Multigrid Acceleration," D. J. Sullivan, E. L. Briggs, C. J. Brabec, and J. Bernholc, MRS Symposium Proceedings, edited by E. Kaxiras, J. Joannopoulos, P. Vashishta and R. R. Kalia, vol. 408, p. 145 (1996).

 

115.    "A Real-Space Multigrid-Based Approach to Large-Scale Electronic Structure Calculations," E. L. Briggs, D. J. Sullivan, and J. Bernholc, Phys. Rev. B 54, 14362 (1996).

 

116.    "Theory of Defects, Doping, Surfaces, and Interfaces in Wide Gap Nitrides, J. Bernholc, P. Boguslawski, E. L. Briggs, M. Buongiorno Nardelli, B. Chen, K. Rapcewicz, Z. Zhang, MRS Symposium Proceedings 423, 465 (1996).

 

117.    "Theory of Surfaces and Interfaces in Wide-Gap Nitrides," K. Rapcewicz, M. Buongiorno Nardelli, B. Chen, Z. Zhang, and J. Bernholc, Proceedings of the First Symposium on III-V Nitride Materials and Processes. Electrochem. Soc, Pennington, NJ, USA; p. 76 (1996).

 

118.    "Strain Effects on the Interface Properties of Nitride Semiconductors," M. Buongiorno Nardelli, K. Rapcewicz, and J. Bernholc, Phys. Rev.B 55, R7323 (1997).

 

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

 

120.    "Theory of C, Si, and Ge Impurities in GaN and AlN," P. Boguslawski and J. Bernholc, Acta Physica Polonica, 90, 735 (1996).

 

121.    "Structural mechanics of carbon nanotubes: From continuum elasticity to atomistic fracture," B. I. Yakobson, C. J. Brabec, and J. Bernholc, J. Computer-Aided Materials Design 3, 173 (1996).

 

122.    "Theory of Group-IV Impurities in Wide Gap Nitrides," P. Boguslawski and J. Bernholc, Proc. 24th Intern. Conf. on the Physics of Semiconductors, p. 2889, ed. M. Scheffler and R. Zimmermann, World Scientific (1996).

 

123.    "Theory of Interfaces in Wide-Gap Nitrides," M. Buongiorno Nardelli, K. Rapcewicz, E. L. Briggs, C. Bungaro and J. Bernholc, MRS Symp. Proc. Vol. 449, p. 465 (1997).

 

124.    "A consistent methodology for calculating surface and interface energies,'' K. Rapcewicz, B. Chen, B. Yakobson and J. Bernholc, Phys. Rev. B 57, 7281 (1998).

 

125.    "Tensile Strength, Atomistics of Fracture, and C-chain Unraveling in Carbon Nanotubes," B. I. Yakobson, M. P. Campbell, C. J. Brabec, J. Bernholc, Comp. Mat. Sci. 8, 341-348 (1997).

 

126.    "Ab initio simulations of the Si (100) surface: steps and melting," C. Roland, M. G. Wensell, Q.-M. Zhang, P. Boguslawski and J. Bernholc, in Dynamics of Crystal Surfaces and Interfaces, Series Editor, M. F. Thorpe, edited by P. M. Duxbury and T. J. Pence, p. 135-145 (1997).

 

127.    "Theory of interfaces and surfaces in wide-gap nitrides," M. Buongiorno Nardelli, K. Rapcewicz and J. Bernholc, J. Vac. Sci. Techn. B, 15, 1144 (1997).

 

128.    "Real-Space Multigrid Methods for Large-Scale Electronic Structure Problems," J. Bernholc, E. L. Briggs, D. J. Sullivan, C. J. Brabec, M. Buongiorno Nardelli, K. Rapcewicz, C. Roland and M. Wensell, Int. J. Quant. Chem. 65, 531 (1997).

 

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

 

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

 

131.    "Modeling of Structural Stability and Tensile Strength of Carbon Nanotubes," B. I. Yakobson, M. Buongiorno Nardelli, M.-P. Campbell, C. J. Brabec, and J. Bernholc, in Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, edited by K.M. Kadish and R.S. Ruoff, vol. 4, p. 907, Electrochemical Society (1997).

 

132.    "Lip-lip interactions and the growth of multiwalled carbon nanotubes," M. Buongiorno Nardelli, C. J. Brabec, A. Maiti, C. Roland, and J. Bernholc, Phys. Rev. Lett. 80, 313 (1998).

 

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

 

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

 

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

 

136.    "Theory Of Interfaces And Surfaces Of Wide-Gap Nitrides," K. Rapcewicz, M. Buongiorno Nardelli, C. Bungaro,E. L. Briggs, and J. Bernholc, in "Nitride Semiconductors", edited by F. A. Ponce, S. P. DenBaars, B. K. Meyer, S. Nakamura, and S. Strite, MRS. Symp. Proc. Vol. 482, p. 899 (1998).

 

137.    "Chemical Trends in Impurity Incorporation into Si(100)," M. Ramamoorthy, E. L. Briggs, and J. Bernholc  Phys. Rev. Lett. 81, 1642 (1998).

 

138.    "InP(001)(2x4): A new type of dimer reconstruction," W. G. Schmidt, J. Bernholc and F. Bechstedt, Proc. 24th Int. Conf. Phys. Semicond., World Scientific (1999).

 

139.    "Structural fingerprints in the reflectance anisotropy spectra of InP(001)(2x4) surfaces," W. G. Schmidt, E. L. Briggs, J. Bernholc and F. Bechstedt, Phys. Rev. B 59, 2234 (1999).

 

140.    "Doping and segregation effects in AlGaN systems," P. Boguslawski and J. Bernholc, 1998 IEEE Semiconducting and Insulating Materials Conference, edited by Z. Liliental-Weber and C. Miner, p. 233. (1999).

 

141.    "Surface sensitivity of impurity incorporation: Mg at GaN (0001) surfaces, " C. Bungaro, K. Rapcewicz and J. Bernholc, Phys. Rev. 59, 9771 (1999).

 

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

 

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

 

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

 

145.    "Defect Energetics and Impurity Incorporation Mechanisms at the Arsenic-Passivated Si(100) Surface," M. Ramamoorthy, E. L. Briggs and J. Bernholc, Phys. Rev. B 60, 8178 (1999).

 

146.    "2x4 GaP(100) surface: atomic structure and optical anisotropy," A. M. Frisch, W. G. Schmidt, J. Bernholc, M. Pristovsek, N. Esser and W. Richter, Phys. Rev. B 60, 2488 (1999).

 

147.    "Addimers on strained carbon nanotubes: a new route for quantum dot formation?" D. Orlikowski, M. Buongiorno Nardelli, J. Bernholc, and C. Roland, Phys. Rev. Lett. 83, 4132 (1999).

 

148.    "Mechanical Properties and Electronic Transport in Carbon Nanotubes," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, R. Roland and Q. Zhao, in "Nanotubes," edited by D. Tomanek and R. J. Enbody, Kluwer Academic Publishing (2000).

 

149.    "Mechanical deformations and coherent transport in carbon nanotubes," M. Buongiorno Nardelli and J. Bernholc, Phys. Rev. B 60, R16338 (1999).

 

150.    "GaP(001) and InP(001): Reflectance anisotropy and surface geometry, " N. Esser, W. G. Schmidt, J. Bernholc, A. M. Frisch, P. Vogt, M. Zorn, M. Pristovsek, W. Richter, F. Bechstedt, Th. Hannappel and S. Visbeck, J. Vac. Sci. Techn. B 17, 1691 (1999).

 

151.    "(001) surfaces of GaP and InP: Structural motifs, electronic states and optical signatures," W. G. Schmidt, J. Bernholc and F. Bechstedt, Appl. Surf. Sci. 166, 179 (2000).

 

152.    "Self-energy effects in the optical anisotropy of GaP(001),'' W.G. Schmidt, J. L. Fattebert, J. Bernholc and F. Bechstedt, Surf. Rev. Lett. 6, 1159 (1999).

 

153.    "Angle resolved photoemission spectroscopy of the InP(001) surface," A. M. Frisch, P. Vogt, S. Visbeck, Th. Hannappel, F. Willig, W. Braun, W. Richter, J. Bernholc, W. G. Schmidt and N. Esser Appl. Surf. Sci. 166, 224 (2000).

 

154.    "Understanding reflectance anisotropy: Surface-state signatures and bulk-related features in the optical spectrum of InP(001)(2x4)," W. G. Schmidt, N. Esser, A. M. Frisch, P. Vogt, J. Bernholc, F. Bechstedt, M. Zorn, Th. Hannappel, S. Visbeck, F. Willig, W. Richter, Phys. Rev. B 61, R16335 (2000).

 

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

 

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

 

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

 

158.    "Mechanical properties, defects and electronic behavior of carbon nanotubes," M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland, Q. Zhao and J. Bernholc, Carbon 38, 1703 (2000).

 

159.    "Simulations of STM images and quantum transport in defective carbon nanotubes," D. Orlikowski, M. Buongiorno Nardelli, J. Bernholc and C. Roland, Phys. Rev. B 61, 14194 (2000).

 

160.    "Atomic Transformations and Quantum Transport in Carbon Nanotubes," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland, F. Rose and Q. Zhao, MRS Proc. vol. 593, edited by J. Robertson, J.P. Sullivan, O. Zhou, T.B. Allen, and B.F. Coll (2000).

 

161.    "Addimers on strained carbon nanotubes: a new route for quantum dot formation," D. Orlikowski , M. Buongiorno Nardelli, J. Bernholc and C. Roland, MRS Proc. vol. 593, edited by J. Robertson, J.P. Sullivan, O. Zhou, T.B. Allen, and B. F. Coll (2000).

 

162.    "Surface segregation and interface stability of AlN/GaN, GaN/InN, and AlN/InN {0001} epitaxial systems," P. Boguslawski, K. Rapcewicz, and J. Bernholc, Phys. Rev. B 61, 10820 (2000).

 

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

 

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

 

165.    "Terrace and step contributions to the surface optical anisotropy of Si(001)," W.G. Schmidt, F. Bechstedt and J. Bernholc, Proc. 25th Intern. Conf. Phys. Semicond., Springer-Verlag, Berlin, 299 (2001).

 

166.    "Optical anisotropy of the SiC(001) (3x2) surface: evidence for the two-adlayer asymmetric-dimer model," W. Lu, W. G. Schmidt, E. L. Briggs, and J. Bernholc, Phys. Rev. Lett. 85, 4381 (2000).

 

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

 

168.    "An O(N) real-space method for ab initio quantum transport calculations: application to carbon nanotube-metal contacts," M. Buongiorno Nardelli, J.-L. Fattebert, and J. Bernholc, Phys. Rev. B 64, 245423 (2001).

 

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

 

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

 

171.    "GaAs(001) Surface Reconstructions: Geometries, Chemical Bonding and Optical Properties," W.G. Schmidt, F. Bechstedt, and J. Bernholc, Appl. Surf. Sci. 190, 264 (2002).

 

172.    "GaAs(001): Surface structure and optical properties," W. G. Schmidt, F. Bechstedt, K. Fleischer, C. Cobet, N. Esser, W. Richter, J. Bernholc, and G. Onida, Phys. Stat. Sol. 188, 1401 (2001).

 

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

 

174.    "Li uptake in carbon nanotube system: a first principles investigation," V. Meunier, J. Kephart, C. Roland, and J. Bernholc, Mat. Res. Soc. Symp. Proc. 706, Z8.8 (2002).

 

175.    "Structure and Energetics of Ga-rich GaAs(001) Surfaces," K. Seino, W. G. Schmidt, F. Bechstedt, and J. Bernholc, Surf. Sci. 507-510, 406 (2002).

 

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

 

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

 

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

 

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

 

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

 

181.    "Interplay of surface reconstruction and surface electric fields in the optical spectroscopy of GaAs(001), W. G. Schmidt, F. Bechstedt, W. Lu and J. Bernholc, Phys. Rev. B 66, 085334 (2002).

 

182.    "Intrinsic electron transport properties of carbon nanotube Y-junctions," V. Meunier, M. Buongiorno Nardelli, J. Bernholc, T. Zacharia, and C. Charlier, Appl. Phys. Lett. 81, 5234 (2002).

 

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

 

184.    "Field Emission Properties of BN/C and BN@C hybrids," V. Meunier, M. Buongiorno Nardelli, W. Shelton, C. Roland, J. Bernholc, and T. Zacharia, Mat. Res. Soc. Symp. Proc. Vol. 739, H5.7 (2003).

 

185.    "Nanowire-induced optical anisotropy of the Si(111)-In surface," S. Wang, W. Lu, W. G. Schmidt and J. Bernholc, Phys. Rev. B 68, 035329 (2003).

 

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

 

187.    "Mn Interstitial Diffusion in GaMnAs," K.W. Edmonds, P. Bogusławski, B.L. Gallagher, R.P. Campion, K.Y. Wang, N.R.S. Farley, C.T. Foxon, M. Sawicki, T. Dietl, M. Buongiorno Nardelli, J. Bernholc, Phys. Rev. Lett. 92, 037201 (2004).

 

188.    "Calculation of surface optical properties: From qualitative understanding to quantitative predictions," W. G. Schmidt, K. Seino, P. H. Hahn, F. Bechstedt, W. Lu, S. Wang, and J. Bernholc, Thin Solid Films 455/456, 764 (2004).

 

189.    "Atomic Indium nanowires on Si(111): The (4x1)-(8x2)-phase transition studied with Reflectance Anisotropy Spectroscopy," K. Fleischer, S. Chandola, N. Esser, W. Richter, J. F. McGilp, F. Bechstedt, S. Wang, W. Lu, W.G. Schmidt, J. Bernholc, Appl. Surf. Sci. 234, 302 (2004).

 

190.    "Gallium-rich reconstructions on GaAs(001)," M. Pristovsek, S. Tsukamoto, A. Ohtake, N. Koguchi, B. G. Orr, W. G. Schmidt, and J. Bernholc, Phys. Stat. Sol. (b) 240, 91-98 (2003).

 

191.    "Ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers," S. M. Nakhmanson, M. Buongiorno Nardelli and J. Bernholc, Phys. Rev. Lett. 92, 115504 (2004).

 

192.    "Simulations of nanotube-based structures and devices," J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. Nakhmanson and Q. Zhao, Proc. Conf. on Foundations of Nanoscience: Self-assembled Architectures and Devices, Science Technica, 367 (2004).

 

193.    "Large-scale quantum-mechanical simulations of nanoscale devices and new materials," J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. M. Nakhmanson, and Q. Zhao, Proceedings of DoD 2004 Users Group Conference, IEEE Computer Society, 34 (2004).

 

194.    "Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy: ab initio predictions, W. G. Schmidt, F. Fuchs, A. Hermann, K. Seino, F. Bechstedt, R. Passmann, M.Wahl, M. Gensch, K. Hinrichs, N. Esser, S. Wang, W. Lu and J. Bernholc, J. Phys.: Condens. Matter 16, S4323 (2004).

 

195.    "Atomic Scale Design of Nanostructures," J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. M. Nakhmanson, and Q. Zhao, Proc. Indo-US workshop on Nanoscale Materials: From Science to Technology, edited by S. N. Sahu, R. K. Choudhury, and P. Jena, Nova Science Publishers, (2006).

 

196.    "Theory of Electronic Structure and Magnetic Interactions in (Ga,Mn)N and (Ga,Mn)As," P. Bogusławski, and J. Bernholc, AIP Conf. Proc. 772, 1331 (2005).

 

197.    "Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding," P. H. Hahn, W. G. Schmidt, K. Seino, M. Preuss, F. Bechstedt, and J. Bernholc, Phys. Rev. Lett. 94, 037404 (2005), listed also in Virtual Journal of Biological Physics Research, February 1 (2005).

 

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

 

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

 

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

 

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

 

202.    "Electron transport in molecular systems," V. Meunier, W. Lu, J. Bernholc, and B. G. Sumpter, Journal of Physics: Conference Series 16, 283 (2005).

 

203.    "Mn Interstitial Diffusion in GaMnAs - Reply," K.W. Edmonds, P. Bogusławski, B.L. Gallagher, R.P. Campion, K.Y. Wang, N.R.S. Farley, C.T. Foxon, M. Sawicki, T. Dietl, M. Buongiorno Nardelli, J. Bernholc, Phys. Rev. Lett. 94, 139702 (2005).

 

204.    "Multiscale simulations of quantum structures," J. Bernholc, W. Lu, S. M. Nakhmanson, V. Meunier, and M. Buongiorno Nardelli, Proceedings of DoD 2005 Users Group Conference, IEEE Computer Society, 18 (2005).

 

205.    "Collective polarization effects in beta-polyvinylidene fluoride and its copolymers with tri- and tetrafluoroethylene," S. M. Nakhmanson, M. Buongiorno Nardelli and J. Bernholc, Phys. Rev. B 72, 115210 (2005).

 

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

 

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

 

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

 

209.    "Multiscale simulations of quantum structures," J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Ranjan, S. Wang, and L. Yu, Proceedings of DoD 2006 Users Group Conference, IEEE Computer Society, 182 (2006).

 

210.    "Atomic Scale Design of Nanostructures," J. Bernholc, W. Lu, S. M. Nakhmanson, P. H. Hahn, V. Meunier, M. Buongiorno Nardelli, and W. G. Schmidt, Molecular Physics, 105, 147 (2007).

 

211.    "Resonant Coupling and Negative Differential Resistance in Metal/Ferrocenyl-Alkanethiolate/STM structures," S. Wang, W. Lu, Q. Zhao, and J. Bernholc, Phys. Rev. B 74, 195430 (2006). listed also in Virtual Journal of Nanoscale Science & Technology, December 4 (2006).

 

212.    "Implementation of ultrasoft pseudopotentials in large-scale, grid-based electronic structure calculations," M. Hodak, S. Wang, W. Lu, and J. Bernholc, Phys. Rev. B, 76, 085108 (2007).

 

213.    "Multiscale simulations of high performance capacitors and nanoelectronic devices," J. Bernholc, V. Ranjan F. Ribeiro, W. Lu, L. Yu, and M. Buongiorno Nardelli, Proceedings of DoD 2007 Users Group Conference, IEEE Computer Society, 194 (2007).

 

214.    "Phase Equilibria in High Energy Density PVDF-Based Polymers," V. Ranjan, L. Yu, M. Buongiorno Nardelli and J. Bernholc, Phys. Rev. Lett, 99, 047801 (2007).

 

215.    "Hybrid ab initio Kohn-Sham DFT/frozen-density orbital-free DFT simulation method suitable for biological systems," M. Hodak, W. Lu, and J. Bernholc, J. Chem. Phys. 128, 014101 (2008).

 

216.    "Effects of end group functionalization and level alignment on electron transport in molecular devices," G. Kim, S. Wang, W. Lu, M. Buongiorno Nardelli, and J. Bernholc, J. Chem. Phys. 128, 024708 (2008).

 

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

 

218.    "Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculation," L. Yu, V. Ranjan, W. Lu, J. Bernholc and M. Buongiorno Nardelli, Phys. Rev. B 77, 245102 (2008).

 

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

 

220.    "Multiscale simulations of high performance capacitors and nanoelectronic devices," J. Bernholc, J. Jiang, V. Ranjan, L. Yu, M. Buongiorno Nardelli, and W. Lu, Proceedings of DoD 2008 Users Group Conference, IEEE Computer Society (2008).

 

221.    "Functional implications of multistage copper binding to the prion protein," M. Hodak, R. Chisnell, W. Lu, and J. Bernholc, Proc. Nat. Acad. Sci. 106, 11576 (2009).

 

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

 

223.    "Performance evaluation for petascale quantum simulation tools", S. Tomov, W. Lu, J. Bernholc, S. Moore, and J. Dongarra, Proceedings of Cray User Group 2009 (CUG09): Compute the Future (2009).

 

224.    "Electronic Properties of High-Performance Capacitor Materials and Nanoscale Multiterminal Devices," J. Bernholc, L. Yu, K. Saha, V. Ranjan, M. Buongiorno Nardelli, W. Lu, and V. Meunier, Proceedings of DoD 2009 Users Group Conference, IEEE Computer Society, 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 80, 165432 (2009).

 

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

 

227.    "Insights into prion protein function from atomistic simulations," M. Hodak and J. Bernholc, Prion 4, 13 (2010).

 

228.    "Electron transport in multiterminal molecular devices: A density functional theory study," K. K. Saha, W. Lu, J. Bernholc, V. Meunier, Phys. Rev. B 81, 125420 (2010).

 

229.    "Polarization effects and phase equilibria in high-energy-density polyvinylidene-fluoride-based polymers," V. Ranjan, L. Yu, S. Nakhmanson, J. Bernholc and M. Buongiorno Nardelli, Acta Cryst. A 66, 553 (2010).

 

230.    "Band gap control of small bundles of carbon nanotubes using applied electric fields: A density functional theory study," G. Kim, J. Bernholc, and Y.-K. Kwon, Appl. Phys. Lett. 97, 063113 (2010).

 

231.    "Properties of High-Performance Capacitor Materials and Nanoscale Electronic Devices," J. Bernholc, V. Ranjan, X. H. Zheng, J. Jiang, W. Lu, T. A. Abtew, P. Boguslawski, M. Buongiorno Nardelli, and V. Meunier, Proceedings of DoD 2010 Users Group Conference, IEEE Computer Society, p. 195 (2011).

 

232.    "Negative Differential Resistance in C60-Based Electronic Devices," X. Zheng, W. Lu, T. A. Abtew, V. Meunier, and J. Bernholc, ACS Nano 4, 7205 (2010).

 

233.    "Quantum-Interference-Controlled Three-Terminal Molecular Transistors Based on a Single Ring-Shaped Molecule Connected to Graphene Nanoribbon Electrodes," K. K. 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. 136, 014702 (2012).

 

237.    "Properties of High-Performance Capacitor Materials and Nanoscale Electronic Devices," J. Bernholc, V. Ranjan, C. Han, W. Lu, and M. Buongiorno Nardelli, Proceedings of DoD 2011 Users Group Conference, IEEE Computer Society, 303 (2012).

 

238.    "Supramolecular Self-Assembly of π-Conjugated Hydrocarbons via 2D Cooperative CH/π Interaction," Q. Li, C. Han, S. Horton, M. Fuentes-Cabrera, B. Sumpter, W. Lu, J. Bernholc, P. Maksymovych, M. Pan, ACS Nano 6, 566 (2012).

 

239.    "Electric Field Induced Phase Transitions in Polymers: a Novel Mechanism for High Speed Energy Storage," V. Ranjan, M. Buongiorno Nardelli and J. Bernholc, Phys. Rev. Lett. 108, 087802 (2012).

 

240.    "High Power Density Energy Storage and Bio-Inspired Devices," J. Bernholc, V. Ranjan, B. Tan, M. Hodak, W. Lu and M. Buongiorno Nardelli, Proc. DOD Users Group Conf., IEEE Comp. Soc. (2012).

 

241.    "Scaling the RMG Quantum Mechanics Code," S. Moore, E. Briggs, M. Hodak, W. Lu, J. Bernholc, C. W. Lee, Proc. Extreme Scaling Workshop (BW-XSEDE '12). University of 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 6, 9267 (2012).

 

243.    “Self-Organized and Cu-Coordinated Surface Linear Polymerization,” Q. Li, J. R. Owens, C. Han, B. G. Sumpter, W. Lu, J. Bernholc, V. Meunier, P. Maksymovych, M. Fuentes-Cabrera, M. Pan, Nature Scientific Reports 3, 2102 (2013), doi:10.1038/srep02102.