Accurate treatment of energetics and geometry of carbon and hydrocarbon compounds within tight-binding model

Journal of Chemical Theory and Computation

Volumn 2, Issue 4, 2006, Pages 1038-1044

  Voityuk, Alexander A ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33845311697     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct600064m     Document Type: Article

References (36)

1. Thiel, W. Adv. Chem. Phys. 1996, 93, 703.
2. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899.
3. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
4. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209.
5. Thiel, W.; Voityuk, A. A. J. Phys. Chem. 1996, 100, 616.
6. Repasky, M. P.; Chandrasekhar, J.; Jorgensen, W. L. J. Comput. Chem. 2002, 23, 1601.
7. Giese, T. J.; Sherer, E. C.; Cramer, C. J.; York, D. M. J. Chem. Theory Comput. 2005, 1, 1275.
8. Sattelmeyer, K. W.; Tubert-Brohman, I.; Jorgensen, W. L. J. Chem. Theory Comput. 2006, 2, 413.
9. Ohno, K.; Esfarjani, K.; Kawazoe, Y. Computational Material Science; Springer: Berlin, 1999.
10. Selvam, P.; Tsuboi, H.; Koyama, M.; Kubo, M.; Miyamoto, A. Catal. Today 2005, 100, 11.
11. Slater, J. C.; Koster, G. F. Phys. Rev. B 1954, 94, 1498.
12. Hoffman, R. J. Chem. Phys. 1963, 39, 1397.
13. Porezag, D.; Frauenheim, T.; Kohler, T.; Seifert, G.; Kaschner, R. Phys. Rev. B: Condens. Matter Mater. Phys. 1995, 51, 12947.
14. Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Phys. Rev. B: Condens. Matter Mater. Phys. 1998, 58, 7260.
15. Zheng, G. S.; Irle, S.; Elstner, M.; Morokuma, K. J. Phys. Chem. A 2004, 108, 3182.
16. Kruger, T.; Elstner, M.; Schiffels, P.; Frauenheim, T. J. Chem. Phys. 2005, 122, 114110.
17. Zheng, G. S.; Irle, S.; Morokuma, K. Chem. Phys. Lett. 2005, 412, 210.
18. Omata, Y.; Yamagami, Y.; Tadano, K.; Miyake, T.; Saito, S. Physica E 2005, 29, 454.
19. Xu, C. H.; Wang, C. Z.; Chan, C. T.; Ho, K. M. J. Phys. Condens. Matter 1992, 4, 6047.
20. Wang, C. Z.; Chan, C. T.; Ho, K. M. Phys. Rev. Lett. 1991, 66, 189.
21. Wang, Y.; Mak, C. H. Chem. Phys. Lett. 1995, 235, 37.
22. Horsfield, A. P.; Godwin, P. D.; Pettifor, D. G.; Sutton, A. P. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 15773.
23. Winn, M. D.; Rassinger, M.; Hafner, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1997, 55, 5364.
24. Pan, B. C. Phys. Rev. B: Condens. Matter Mater. Phys. 2001, 64, 155408.
25. Zhao, J. J.; Lu, J. P. Phys. Lett. A 2003, 319, 523.
26. Lu, J. P.; Wang, C. Z.; Ruedenberg, K.; Ho, K. M. Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 72, 205123.
27. NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; Mallard, W. G., Linstrom, P. J., Eds.; National Institute of Standards and Technology: Gaithersburg, MD. http://webbook.nist.gov (accessed Oct 2005).
28. Epiotis, N. D.; Yates, D. L. J. Am. Chem. Soc. 1976, 98, 461.
29. Kundu, T.; Goodman, L.; Leszczinski, J. J. Chem. Phys. 1995, 103, 1523.
30. Head-Gordon, M.; Pople, J. J. Phys. Chem. 1993, 97, 1147.
31. Rubio, M.; Merchán, M.; Ortí, E. Theor. Chim. Acta 1995, 91, 17.
32. Yu, J.; Sumathi, R.; Green, W. H. J. Am. Chem. Soc. 2004, 126, 12685.
33. Kolesov, V. P.; Pimenova, S. M.; Pavlovich, V. K.; Tamm, N. B.; Kurskaya, A. A. J. Chem. Thermodyn. 1996, 28, 1121.
34. Cioslowski, J.; Rao, N.; Moncrieff, D. J. Am. Chem. Soc. 2000, 122, 8265.
35. Hedberg, K.; Hedberg, L.; Bühl, M.; Bethune, D. S.; Brown, C. A.; Johnson, R. D. J. Am. Chem. Soc. 1997, 119, 5314.
36. NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database Number 101 Release 12; National Institute of Standards and Technology: Gaithersburg, MD, Aug 2005; Johnson, R. D., III, Ed. http://srdata.nist.gov/cccbdb (accessed Oct 2005).