Quantum-chemistry-based force field for simulations of dimethylnitramine

Journal of Physical Chemistry B

Volumn 103, Issue 4, 1999, Pages 705-713

  Smith, Grant D ^a   Bharadwaj, Rishikesh K ^a   Bedrov, Dmitry ^a   Ayyagari, Chakravarthy ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0005275001     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9834006     Document Type: Article

References (40)

1. (a) Jaffe, R. L.; Smith, G. D.; Yoon, D. Y. J. Phys. Chem. 1993, 97, 12745.
2. (b) Smith, G. D.; Jaffe, R. L.; Yoon, D. Y. J. Phys. Chem. 1993, 97, 12752.
3. (c) Smith, G. D.; Jaffe, R. L.; Yoon, D. Y. J. Am. Chem. Soc. 1995, 117, 530.
4. Smith, G. D.; Borodin, O.; Pekny, M.; Annis, B.; Londono, D.; Jaffe, R. L. Spectochim. Acta A 1997, 53, 1273.
5. Sorescu, D. C.; Rice, B. M.; Thompson, D. L. J. Phys. Chem. B 1997, 101, 798.
6. (a) Sewell, T. D. J. Appl. Phys. 1998, 83, 4142.
7. (b) Sewell, T. D. In Shock Compression of Condensed Matter, Proc. of 1997 American Physical Society Topical Conference on Shock Compression of Condensed Matter, University of Massachusetts, Amherst, MA., July 27-August 1, 1997; Schmidt, S., Ed.
8. Ritchie, J. P. J. Am. Chem. Soc. 1989, 111, 2517.
9. Sumpter, B. G.; Thompson, D. L. J. Chem. Phys. 1988, 88, 6889.
10. (a) Politzer, P.; Sukumar, N.; Jayasuriya, K.; Ranganathan, S. J. Am. Chem. Soc. 1988, 110, 3425.
11. (b) Habibollahzadeh, D.; Murray, J. S.; Redfern, P. C.; Politzer, P. J. Phys. Chem. 1991, 95, 7703.
12. Kohno, Y.; Maekawa, K.; Tsuchioka, T.; Hashizume, T.; Imamura, A. Chem. Phys. Lett. 1993, 214, 603.
13. Roszak, S. J. Mol. Struct. 1994, 304, 269.
14. (a) Khaikin, L. S.; Grikina, O. E.; Vilkov, L. V.; Palafox, A. M.; Boggs, J. E. J. Struct. Chem. 1993, 34, 2.
15. (b) Khaikin, L. S.; Grikina, O. E.; Vilkov, L. V.; Boggs, J. E. J. Struct. Chem. 1993, 34, 9.
16. Harris, J. N.; Lammertsma, K. J. Phys. Chem. A 1997, 101, 1370.
17. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94; Gaussian, Inc.: Pittsburgh, PA, 1995.
18. Lister, D. G.; Tyler, J. K. Chem. Commun. 1966, 152.
19. Tyler, J. K. J. Mol. Speclrosc. 1963, 11, 39.
20. Sadova, N. I.; Slepnev, G. E.; Tarasenko, N. A.; Zenkin, A. A.; Vilkov, L. V.; Shishkov, I. F.; Pankrushev, Y. A. Zh. Strukt. Khim. 1977, 18, 865.
21. Hunter, E. C.; Partington, J. R. J. Chem. Soc. 1933, 309.
22. Stolevik, R.; Rademacher, P. Acta Chem. Scand. 1969, 23, 672.
23. Krebs, B.; Mandt, J. Acta Crystallogr. 1979, B35, 402.
24. Filhol, A.; Bravic, G.; Rey-Lafon, M.; Thomas, M. Acta Crystallogr. 1980, B36, 575.
25. Kitzinger, J. P.; Lehn, J. M.; Williams, R. L. Mol. Phys. 1969, 17, 135.
26. Swalen, J. D.; Ibers, J. A. J. Chem. Phys. 1962, 36, 1914.
27. Tsuboi, M.; Hirakawa, A. Y.; Tamagake, K. J. Mol. Spectrosc. 1967, 22, 272.
28. The MOLBD3 force field is available in the POLYMER module of the SYBYL simulation software of the Tripos Co., St. Louis, MO.
29. Sorensen, R. A.; Liau, W. B.; Kesner, K.; Boyd, R. H. Macromolecules 1988, 21, 200.
30. Smith, G. D. In Computational Materials research, NASA Conference Publication 10190, Williamsburg, Virginia, January 4-5, 1996; Hinkley, J. A., Gates, T. S., Ed.
31. Van Gunsteren, W. F.; Berendsen, J. C. H. Mol. Phys. 1982, 45, 637.
32. (a) Rymer, T. B. Electron diffraction; Methuen: London, 1970.
33. (b) Hargittai, I. In Stereochemical Applications of Gas-Phase Electron Diffraction; Hargittai, I., Hargittai, M., Eds.; VCH Press: New York, 1988; Part A.
34. (a) Andersen, H. C. J. Chem. Phys. 1980, 72, 2384.
35. (b) Nose, S. J. Chem. Phys. 1984, 81, 511.
36. (c) Hoover, W. G. Phys. Rev. A 1985, 31, 1695.
37. Martyna, G. J.; Tuckerman, M. E.; Tobias, D. J.; Klien, M. L. Mol. Phys. 1996, 87, 1117.
38. CRC Handbook of Chemistry and Physics; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 1998.
39. Brandrup, J.; Immergut, E. H. Polymer Handbook, 3rd ed.; Wiley-Interscience: New York, 1989.
40. Truong, T. N., University of Utah, private communication.