Publications

2005

2004

  1. Bernholc, J., S. M. Nakhmanson, M. B. Nardelli and V. Meunier. "Understanding and enhancing polarization in complex materials." Computing in Science & Engineering 6 (2004).
  2. Beste, A. and R. J. Bartlett. "Independent particle theory with electron correlation." Journal of Chemical Physics 120(18): 8395-8404 (2004).
  3. Hathorn, B. C., Sumpter, B.G., Noid, D.W., Yang, C., Goddard, W.A. III. Normal and Multibody Modes of Structured Soft Matter Systems. Dekker Encylopedia of Nanoscience and Nanotechnology. New York, Dekker (2004).
  4. Hathorn, B. C., Sumpter, B.G., Noid, D.W. Theory of Unimolecular Reactions in Confined Spaces. ACS Symposium Series 882. Washington DC, ACS. 882: 205 - 215 (2004).
  5. Kumar, P., A. Mehta, S. M. Mahurin, S. Dai, M. D. Dadmun, B. G. Sumpter and M. D. Barnes. "Formation of oriented nanostructures from single molecules of conjugated polymers in microdroplets of solution: The role of solvent." Macromolecules 37(16): 6132-6140 (2004).
  6. Kumar, P., T. H. Lee, A. Mehta, B. G. Sumpter, R. M. Dickson and M. D. Barnes. "Photon antibunching from oriented semiconducting polymer nanostructures." Journal of the American Chemical Society 126(11): 3376-3377 (2004).
  7. J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. Nakhmanson and Q. Zhao. "Simulations of nanotube-based structures and devices." Proc. Conf. on Foundations of Nanoscience: Self-assembled Architectures and Devices, Science Technica in press (2004).
  8. Vincent Meunier, Sergei V. Kalinin, Junsoo Shin, Arthur P. Baddorf, and Robert J. Harrison. "Quantitative analysis of electronic properties of carbon nanotubes by scanning probe microscopy: from atomic to mesoscopic length scales." Phys. Rev. Lett., 93, 246801 (2004).
  9. Meunier, V. and P. Lambin. "Scanning tunnelling microscopy of carbon nanotubes." Philosophical Transactions of the Royal Society of London Series a-Mathematical Physical and Engineering Sciences 362(1823): 2187-2203 (2004).
  10. Noid, D. W., Sumpter, B.G., Tuzun, R.E. Dynamics of Nano-Mechanical Devices. ACS Symposium Series 882. Washington DC, ACS. 882: 97 - 122 (2004).
  11. Rocquefelte, X., G. M. Rignanese, V. Meunier, H. Terrones, M. Terrones and J. C. Charlier. "How to identify Haeckelite structures: A theoretical study of their electronic and vibrational properties." Nano Letters 4(5): 805-810 (2004).
  12. Shin, J., V. Meunier, A. P. Baddorf and S. V. Kalinin. "Nonlinear transport imaging by scanning impedance microscopy." Applied Physics Letters 85 (2004).
  13. Sumpter, B. G., Mays, J., Noid, D.W., Gido, S.P., Weidisch, R. "Experimental Design and Molecular Modeling of Novel Graft Copolymers." Polymer News 29: 302-310 (2004).
  14. Sumpter, B. G., Noid, D.W., Barnes, M.D., Otaigbe, J.U. Polymeric Nanoparticles. Encyclopedia of Nanoscience and Nanotechnology. H. S. Nalwa, American Scientific Publishers. 8: 873-903 (2004).
  15. Wells, J. C., D. W. Noid, B. G. Sumpter, R. F. Wood and Q. Zhang. "Multiscale simulations of cartoon nanotube nucleation and growth: Electronic structure calculations." Journal of Nanoscience and Nanotechnology 4(4): 414-422 (2004).
  16. Auer, G. B., D.E. Bernholdt, A. Bibireata, V. Choppella, D. Cociorva, X. Gao, R.J. Harrison, S. Krishanmoorthy, S, Krishnan, C, Lam, M, Nooijen, R, Pitzer, J. Ramanujam, P. Sadayappan, and A, Sibiryakov. "Automatic Code Generation for Many-Body Electronic Structure Methods: The Tensor Contraction Engine." Mol. Phys. In press. (2004).
  17. Fann, G., G. Beylkin, R. J. Harrison and K. E. Jordan. "Singular operators in multiwavelet bases." Ibm Journal of Research and Development 48(2): 161-171 (2004).
  18. G. Baumgartner, A. A., D.E. Bernholdt, A. Bibireata, V. Choppella, D. Cociorva, X. Gao, R.J. Harrison, S. Hirata, S. Krishanmoorthy, S. Krishnan, C. Lam, M. Nooijen, R. Pitzer, J. Ramanujam, P. Sadayappan, and A. Sibiryakov. "Synthesis of High-Performance Parallel Programs for a Class of Ab Initio Quantum Chemistry, Models,." Proc. IEEE In press. (2004).
  19. R.J. Harrison, G. I. F., T. Yanai, Z. Gan and G. Beylkin. "Multiresolution quantum chemistry: basic theory and initial applications." J. Chem. Phys. In press. (2004).
  20. T. Yanai, R. J. H. a. N. C. H. "Multiresolution quantum chemistry in multiwavelet bases: time-dependent density functional theory with asymptotically corrected potentials in local density and generalized gradient approximations." Mol. Phys. Accepted for publication (2004).
  21. Yanai, T., G. I. Fann, Z. T. Gan, R. J. Harrison and G. Beylkin. "Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange." Journal of Chemical Physics 121(14): 6680-6688 (2004).
  22. Yanai, T., G. I. Fann, Z. T. Gan, R. J. Harrison and G. Beylkin. "Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree-Fock and density functional theory." Journal of Chemical Physics 121(7): 2866-2876 (2004).

 

2003

  1. Barnes, M. D., Mehta, A., Kumar, P., Dadmun, M.D., Zheng, J., Dickson, R.M., Thundat, T., Sumpter, B.G., Noid, D.W. Oriented Polymer Nanorods: Inkjet Printed Single Molecules of Conducting Polymer with Novel Optical Properties. ANTEC 2003, Proc. Society of Plastics Engineers, ANTEC (2003).
  2. Bernholc, J., M. B. Nardelli, W. Lu, V. Meunier, W. G. Schmidt, S. Wang and Q. Zhao. Large-scale simulations of advanced materials and nanoscale devices. Proceedings. 2003 Users Groups Conference(2003).
  3. Hathorn, B. C., B. G. Sumpter, D. W. Noid, R. E. Tuzun and C. Yang. "Computational simulation of polymer particle structures: vibrational normal modes using the time averaged normal coordinate analysis method." Polymer 44(13): 3761-3767 (2003).
  4. Hernandez, E., V. Meunier, B. W. Smith, R. Rurali, H. Terrones, M. B. Nardelli, M. Terrones, D. E. Luzzi and J. C. Charlier. "Fullerene coalescence in nanopeapods: A path to novel tubular carbon." Nano Letters 3(8): 1037-1042 (2003).
  5. Hernandez, E., V. Meunier, B. W. Smith, R. Rurali, H. Terrones, M. B. Nardelli, M. Terrones, D. E. Luzzi and J.-C. Charlier. "Fullerene coalescence in nanopeapods: a path to novel tubular carbon." Nano Letters 3 (2003).
  6. Knudson, S. K., M. D. Barnes, B. G. Sumpter and D. W. Noid. "Motion of two electrons on a cylindrical nanoparticle." Abstracts of Papers of the American Chemical Society 225: U548-U548 (2003).
  7. Knudson, S. K., M. D. Barnes, D. W. Noid and B. G. Sumpter. "Motion of Two Electrons on a Cylindrical Nanoparticle." Polymer Preprint 44: 1108 (2003).
  8. Kumar, P., A. Mehta, M. D. Dadmun, J. Zheng, L. Peyser, A. P. Bartko, R. M. Dickson, T. Thundat, B. G. Sumpter, D. W. Noid and M. D. Barnes. "Narrow-bandwidth spontaneous luminescence from oriented semiconducting polymer nanostructures." Journal of Physical Chemistry B 107(26): 6252-6257 (2003).
  9. Lambin, P., G. I. Mark, V. Meunier and L. P. Biro. "Computation of STM images of carbon nanotubes." International Journal of Quantum Chemistry 95(4-5): 493-503 (2003).
  10. Lambin, P., G. I. Mark, V. Meunier and L. P. Biro. "Computation of STM images of carbon nanotubes." International Journal of Quantum Chemistry 95 (2003).
  11. Mehta, A., Kumar, P., Zheng, J., Dickson, R.M., Sumpter, B.G., Barnes, M.D. Oriented Luminescent nanostructures from Single Molecules of Conjugated Polymers. Material Research Society Symposium Proceedings, MRS. 771: 771 (2003).
  12. Mehta, A., P. Kumar, M. D. Dadmun, J. Zheng, R. M. Dickson, T. Thundat, B. G. Sumpter and M. D. Barnes. "Oriented nanostructures from single molecules of a semiconducting polymer: Polarization evidence for highly aligned intramolecular geometries." Nano Letters 3(5): 603-607 (2003).
  13. Meunier, V., M. B. Nardelli, J. Bernholc, T. Zacharia and J. C. Charlier. "Response to "Comment on 'Intrinsic electron transport properties of carbon nanotube Y junctions' " Appl. Phys. Lett. 83, 1674 (2003)." Applied Physics Letters 83(8): 1676-1677 (2003).
  14. Meunier, V., M. B. Nardelli, W. Shelton, C. Roland, J. Bernholc and T. Zacharia. Field emission properties of BN/C and BN@C hybrid nanotubes. Three-Dimensional Nanoengineered Assemblies. Symposium(2003).
  15. Meunier, V., M. B. Nardelli, J. Bernholc, T. Zacharia and J.-C. Charlier. "Response to "Comment on `Intrinsic electron transport properties of carbon nanotube Y junctions'" [Appl. Phys. Lett. 83, 1674 (2003)]." Applied Physics Letters 83 (2003).
  16. Nakhmanson, S. M., A. Calzolari, V. Meunier, J. Bernholc and M. B. Nardelli. "Spontaneous polarization and piezoelectricity in boron nitride nanotubes." Physical Review B (Condensed Matter and Materials Physics) 67 (2003).
  17. Sumpter, B. G., D. W. Noid, B. C. Hathorn and W. A. Goddard. "Normal and multibody modes in structured soft matter systems." Abstracts of Papers of the American Chemical Society 225: U744-U744 (2003).
  18. Sumpter, B. G., D. W. Noid and J. W. Mays. "Molecular modeling of novel graft copolymers." Abstracts of Papers of the American Chemical Society 225: U693-U693 (2003).
  19. Sumpter, B. G., D. W. Noid and M. D. Barnes. "Recent developments in the formation, characterization, and simulation of micron and nano-scale droplets of amorphous polymer blends and semi-crystalline polymers." Polymer 44(16): 4389-4403 (2003).
  20. Sumpter, B. G., D. W. Noid and J. W. Mays. "Molecular Dynamics of Novel-Graft Copolymers." Polymeric Materials: Science & Engineering 88: 361 (2003).
  21. Bernholdt, D. E., A. Auer, G. Baumgartner, A. Bibireata, V. Choppella, D. Cociorva, X. Y. Gao, R. J. Harrison, S. Hirata, S. Krishnamoorthy, S. Krishnan, C. C. Lam, Q. D. Lu, M. Nooijen, R. M. Pitzer, J. Ramanujam, P. Sadayappan and A. Sibiryakov. "Synthesizing highly optimized code for correlated electronic structure calculations." Abstracts of Papers of the American Chemical Society 226: U426-U426 (2003).
  22. Harrison, R. J. "Multiresolution solution of an integral formulation of density functional theory." Abstracts of Papers of the American Chemical Society 225: U439-U439 (2003).
  23. Harrison, R. J. and G. Beylkin. "Multiresolution quantum chemistry in multiwavelet bases." Abstracts of Papers of the American Chemical Society 225: U464-U464 (2003).
  24. Harrison, R. J. H. and T. Yanai. "Excited states via linear response in DFT and HF free of basis set error." Abstracts of Papers of the American Chemical Society 226: U340-U340 (2003).
  25. Harrison, R. J., G. I. Fann, T. Yanai and G. Beylkin. Multiresolution quantum chemistry in multiwavelet bases. Computational Science - Iccs 2003, Pt Iv, Proceedings. 2660: 103-110 (2003).
  26. Nooijen, M., G. Baumgartner, D. E. Bernholdt, D. Cociorva, R. J. Harrison, S. Hirata, J. Ramanujam, P. Sadayappan, R. M. Pitzer and A. Auer. "Automatic synthesis of advanced electronic structure programs." Abstracts of Papers of the American Chemical Society 225: U702-U702 (2003).
  27. Sadayappan, P., A. Auer, G. Baumgartner, D. E. Bernholdt, A. Bibireata, D. Cociorva, V. Choppella, X. Y. Gao, R. J. Harrison, S. Hirata, S. Krishanmoorthy, S. Krishnan, C. C. Lam, Q. D. Lu, M. Nooijen, R. M. Pitzer, J. Ramanujam and A. Sibityakov. "Automatic synthesis of high-performance parallel programs for electronic structure methods." Abstracts of Papers of the American Chemical Society 226: U439-U439 (2003).





 | home | staff | projects | publications | highlights | downloads | sponsors | links |


disclaimer
WebMaster created by: wes alvaro wes.9f.com/me
URL http://www.csm.ornl.gov/ccsg/html/publications.html
Updated:Wednesday, 21-Jun-2006 16:53:14 EDT