Skip to main content

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 509.00
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Hardcover Book
USD 649.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. N. L. Allinger, in Physical Advances in Organic Chemistry, edited by V. Gold (Academic Press, London, 1976), Vol. 13, pp. 1-82.

    Google Scholar 

  2. P. M. Morse, Phys. Rev. 34, 57 (1929).

    Article  Google Scholar 

  3. J. P. Ryckaert and A. Bellemans, Faraday Discuss. Chem. Soc. 66, 95 (1978).

    Article  Google Scholar 

  4. J. P. Ryckaert and A. Bellemans, Chem. Phys. Lett. 30, 123 (1984).

    Article  Google Scholar 

  5. M. Waldman and A. T. Hagler, J. Comput. Chem. 14, 1077 (1993).

    Article  Google Scholar 

  6. A. Mackerell Jr., J. Comput. Chem. 25, 1584 (2004).

    Article  Google Scholar 

  7. G. D. Smith and O. Borodin, in Molecular Simulation Methods for Predicting Polymer Properties, edited by V. Galiatsatos, (Wiley-Inter-science, Hoboken, 2005), pp. 47-94.

    Google Scholar 

  8. T. A. Halgren and W. Damm, Curr. Opin. Struct. Biol. 11, 236 (2001).

    Article  Google Scholar 

  9. K. Chenoweth, S. Cheung, A. C. T. van Duin, et al. J. Am. Chem. Soc.127,7192 (2005).

    Article  Google Scholar 

  10. T. A. Halgren, J. Comput. Chem. 17, 490 (1996).

    Article  Google Scholar 

  11. S. L. Mayo, B. D. Olafson and W. A. Goddard III, J. Phys. Chem. 94, 8897 (1990).

    Article  Google Scholar 

  12. H. Sun, J. Phys. Chem. B 102, 7338 (1998).

    Google Scholar 

  13. R.-J. Roe, in Physical Properties of Polymers Handbook, edited by J. E. Mark, AIP Press, Woodbury, NY, 1996.

    Google Scholar 

  14. A. K. Rappe, C. J. Casewit, K. S. Colwell et al., J. Am. Chem. Soc. 114,10024 (1992).

    Article  Google Scholar 

  15. C. J. Casewit, K. S. Colwell and A. K. Rappe, J. Am. Chem. Soc. 114, 10047 (1992).

    Google Scholar 

  16. C. J. Casewit, K. S. Colwell and A. K. Rappe, J. Am. Chem. Soc. 114, 10035 (1992).

    Article  Google Scholar 

  17. J. R. Fried and D. K. Goyal, J. Polym. Sci., Part B: Polym. Phys. 36, 519 (1998).

    Article  Google Scholar 

  18. J. W. Ponder and D. A. Case, Adv. Protein Chem. 66, 27 (2003).

    Article  Google Scholar 

  19. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, et al., J. Comput. Chem. 4,187 (1983).

    Article  Google Scholar 

  20. C. J. Weiner, P. A. Kollman, D. A. Case, et al., J. Am. Chem. Soc. 106, 765 (1984).

    Article  Google Scholar 

  21. D. A. Perlman, D. A. Case, J. W. Caldwell, et al., Comput. Phys. Commun. 91, 1 (1995).

    Article  Google Scholar 

  22. J. Wang, R. M. Wolf, J. W. Caldwell, et al., J. Comput. Chem. 25, 1157 (2004).

    Article  Google Scholar 

  23. W. L. Jorgenson and J. Tirado-Reeves, J. Am. Chem. Soc. 110, 1657 (1988).

    Article  Google Scholar 

  24. W. L. Jorgensen, D. S. Maxwell and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225 (1996).

    Article  Google Scholar 

  25. N. A. McDonald and W. L. Jorgensen, J. Phys. Chem. B 102, 8049 (1998).

    Article  Google Scholar 

  26. M. Clark, R. D. Cramer III and N. van Opdenbosch, J. Comput. Chem. 10,982 (1989).

    Article  Google Scholar 

  27. H. J. C. Berendsen, D. van der Spoel and R. van Drunen, Comput. Phys. Commun. 91, 43 (1995).

    Article  Google Scholar 

  28. J. Hermans, H. J. C. Berendsen, W. F. van Gunsteren, et al., Biopoly- mers 23, 1513 (1984).

    Article  Google Scholar 

  29. W. R. P. Scott, P. H. Hunenberger, I. G. Tironi, et al., J. Phys. Chem. A 103, 3596 (1999).

    Article  Google Scholar 

  30. E. Lindahl, B. Hess and D. van der Spoel, J. Mol. Model. 7, 306 (2001).

    Google Scholar 

  31. P. Dauber-Osguthorpe, V. A. Roberts, D. J. Osguthorpe, et al., Pro- teins: Struct. Funct. Genet. 4, 31 (1988).

    Article  Google Scholar 

  32. K. Gundertofte, T. Liljefors, P.-O. Norrby, et al., J. Comput. Chem. 17, 429 (1996).

    Article  Google Scholar 

  33. S. Plimpton and B. Hendrickson, J. Comput. Chem. 17, 326 (1996).

    Article  Google Scholar 

  34. J. R. Maple, M.-J. Hwang, T. P. Stockfisch, et al., J. Comput. Chem. 15,162 (1994).

    Article  Google Scholar 

  35. M. J. Hwang, T. P. Stockfisch and A. T. Hagler, J. Am. Chem. Soc. 116,2515 (1994).

    Article  Google Scholar 

  36. H. Sun, S. J. Mumby, J. R. Maple, et al., J. Am. Chem. Soc. 2978 (1994).

    Google Scholar 

  37. H. Sun, J. Comput. Chem. 15, 752 (1994).

    Article  Google Scholar 

  38. H. Sun, Macromolecules 28, 701 (1995).

    Article  Google Scholar 

  39. D. Rigby, H. Sun and B. E. Eichinger, Polym. Int. 44, 331 (1997).

    Article  Google Scholar 

  40. H. Sun, P. Ren and J. R. Fried, Comput. Theor. Polym. Sci. 8, 229 (1998).

    Article  Google Scholar 

  41. C. L. Chen, C. L. Lee, H. L. Chen, et al., Macromolecules 27, 7872 (1994).

    Article  Google Scholar 

  42. J. Kendrick, E. Robson and M. Weave, J. Chem. Soc., Faraday Trans. 91,2609 (1995).

    Article  Google Scholar 

  43. S. G. Charati, R. Vetrivel, M. G. Kulkarni, et al., Macromolecules 25, 2215 (1992).

    Article  Google Scholar 

  44. J. Cho, J. Blackwell, S. N. Chvalun, et al., J. Polym. Sci., Part B: Polym. Phys. 42, 2576 (2004).

    Article  Google Scholar 

  45. V. J. Vasudevan and J. E. McGrath, Macromolecules 29,637 (1996).

    Article  Google Scholar 

  46. R. Dodge and W. L. Mattice, Macromolecules 24, 2709 (1991).

    Article  Google Scholar 

  47. C. F. Fan, T. Cagin, Z. M. Chen, et al., Macromolecules 27, 2383 (1994).

    Article  Google Scholar 

  48. S. Kim and J. Liu, Korean Polym. J. 9, 129 (2001).

    Google Scholar 

  49. J. H. Shih and C. L. Chen, Macromolecules 28, 4509 (1995).

    Article  Google Scholar 

  50. I. Bahar, I. Zuniga, R. Dodge, et al., Macromolecules 24, 2986 (1991).

    Article  Google Scholar 

  51. T. Shi and W. Jiang, Macromol. Theory Simul. 10, 232 (2001).

    Article  Google Scholar 

  52. D. W. Noid, B. G. Sumpter and B. Wunderlich, Macromolecules 24, 4148 (1991).

    Article  Google Scholar 

  53. P. V. K. Pant and R. H. Boyd, Macromolecules 26, 679 (1993).

    Article  Google Scholar 

  54. G. Zifferer and A. Kornherr, J. Chem. Phys. 122, 204906 (2005).

    Article  Google Scholar 

  55. G. D. Smith, R. L. Jaffe and D. Y. Yoon, J. Phys. Chem. 97, 12752 (1993).

    Article  Google Scholar 

  56. K. Tasaki, Macromolecules 29, 8922 (1996).

    Article  Google Scholar 

  57. J. Ennari, J. Hamara and F. Sundholm, Polymer 38, 3733 (1997).

    Article  Google Scholar 

  58. L. J. A. Siqueira and M. C. C. Ribeiro, J. Chem. Phys. 122, 194911 (2005).

    Article  Google Scholar 

  59. S. U. Boyd and R. H. Boyd, Macromolecules 34, 7219 (2001).

    Article  Google Scholar 

  60. D. Pavel and R. Shanks, Polymer 46, 6135 (2005).

    Article  Google Scholar 

  61. J. W. Kang, K. Choi, W. H. Jo, et al., Polymer 39, 7079 (1998).

    Article  Google Scholar 

  62. Y. Kitano, I. Usami, Y. Obata, et al., Polymer 36, (1995).

    Google Scholar 

  63. M. V. Brillhart, Y. Y. Cheng, P. Nagarkart, et al., Polymer 38, 3059 (1997).

    Article  Google Scholar 

  64. R. Zhang and W. L. Mattice, Macromolecules 26, 6100 (1993).

    Article  Google Scholar 

  65. U. Natarajan and W. L. Mattice, Macromol. Theory Simul. 6, 949 (1997).

    Article  Google Scholar 

  66. A. Shimazu, T. Miyazaki and K. Ikeda, J. Phys.: Condens. Matter 166, 113 (2000).

    Google Scholar 

  67. T.-M. Wu, S. Chvalum, J. Blackwell, et al., Polymer 36, 2123 (1995).

    Article  Google Scholar 

  68. F. Alvarez, A. Alegria, J. Colmenero, et al., Macromolecules 33, 8077 (2000).

    Article  Google Scholar 

  69. K.-Y. Jung, H.-I. Kim and J. Liu, Korean Polym. J. 8, 59 (2000).

    Google Scholar 

  70. A. Soldera, Polymer 43, 4269 (2002).

    Article  Google Scholar 

  71. T. M. Nicholson and G. R. Davies, Macromolecules 30, 5501 (1997).

    Article  Google Scholar 

  72. J. Liu and P. H. Geil, J. Polym. Sci., Part B: Polym. Phys. 35, 1575 (1997).

    Article  Google Scholar 

  73. S. Hill, I. Hamerton and B. J. Howlin, Polymer 43, 4103 (2002).

    Article  Google Scholar 

  74. K. C. Park, L. R. Dodd, K. Levon, et al., Macromolecules 29, 7149 (1996).

    Article  Google Scholar 

  75. M. Depner and B. L. Schurmann, Polymer 33, 398 (1992).

    Article  Google Scholar 

  76. R. Napolitano, B. Pirozzi and A. Salvione, Macromolecules 32, 7682 (1999).

    Article  Google Scholar 

  77. T. Launne, I. Neelov and F. Sundholm, Macromol. Theory Simul. 10, 1371 (2001).

    Article  Google Scholar 

  78. H. R. Allcock, M. E. Napierala, D. L. Olmeijer, et al., Macromolecules 32,732 (1999).

    Article  Google Scholar 

  79. B. Kuhn, M. Ehrig and R. Ahlrichs, Macromolecules 29,4051 (1996).

    Article  Google Scholar 

  80. P. Ahlstrom, O. Borodin, G. Wahnstrom, et al., J. Chem. Phys. 112, 10669 (2000).

    Article  Google Scholar 

  81. J. J. L. Cascales and T. F. Otero, J. Chem. Phys. 120, 1951 (2004).

    Article  Google Scholar 

  82. J. Pozuelo, F. Mendicuti and W. L. Mattice, Macromolecules 30, 3685 (1997).

    Article  Google Scholar 

  83. R. Khare, M. E. Paulaitus and S. R. Lustig, Macromolecules 26, 7203 (1993).

    Article  Google Scholar 

  84. R. Khare and M. E. Paulaitis, Macromolecules 28, 4495 (1995).

    Article  Google Scholar 

  85. M. Mondello, H.-J. Yang, H. Furuya, et al., Macromolecules 27, 3566 (1994).

    Article  Google Scholar 

  86. Y. Tamai and M. Fukuda, Polymer 44, 3279 (2003).

    Article  Google Scholar 

  87. H. Yang, Z.-s. Li, Z.-y. Lu, et al., Polymer 45, 6753 (2004).

    Google Scholar 

  88. G. D. Smith, R. L. Jaffe and D. Y. Yoon, Macromolecules 26, 298 (1993).

    Article  Google Scholar 

  89. R. J. Meier and L. C. E. Struik, Polymer 39, 31 (1998).

    Article  Google Scholar 

  90. C. Saelee, T. M. Nicholson and G. R. Davies, Macromolecules 33, 2258 (2000).

    Article  Google Scholar 

  91. N. Karasawa and W. A. Goddard III, Macromolecules 25, 7268 (1992).

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Editor information

Editors and Affiliations

Rights and permissions

Reprints and permissions

Copyright information

© 2007 Springer Science+Business Media, LLC

About this chapter

Cite this chapter

Fried, J.R. (2007). Computational Parameters. In: Mark, J.E. (eds) Physical Properties of Polymers Handbook. Springer, New York, NY. https://doi.org/10.1007/978-0-387-69002-5_4

Download citation

Publish with us

Policies and ethics