Deterministic global optimization of molecular structures using interval analysis

Journal of Computational Chemistry

Volumn 26, Issue 13, 2005, Pages 1413-1420

  Lin, Youdong ^a   Stadtherr, Mark A ^a  

^a University of Notre Dame   (United States)

Author keywords

Global optimization; Interval analysis; Molecular structure; Potential energy

Indexed keywords

CHEMICAL PROPERTIES;

COMPUTATIONAL METHODS; GLOBAL OPTIMIZATION; POTENTIAL ENERGY;

MOLECULAR STRUCTURE;

EID: 26844449529     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20285     Document Type: Article

References (34)

1. Brodmeier, T.; Pretsch, E. J Comput Chem 1994, 15, 588.
2. Moret, M. A.; Pascutti, P. G.; Bisch, P. M.; Mundim, K. C. J Comput Chem 1998, 19, 647.
3. Li, Z.; Scheraga, J. A. J Mol Struct 1988, 179, 333.
4. Piela, L.; Kostrowicki, J.; Scheraga, J. A. J Phys Chem 1989, 93, 3339.
5. Pillardy, J.; Piela, L. J Phys Chem 1995, 99, 11805.
6. Floudas, C. A. Deterministic Global Optimization: Theory, Methods and Applications; Kluwer Academic Publishers: Dordrecht, The Netherlands; 1999.
7. Maranas, C. D.; Floudas, C. A. J Global Optim 1994, 4, 135.
8. Klepeis, J. L.; Androulakis, I. P.; Ierapetritou, M. G.; Floudas, C. A. Comput Chem Eng 1998, 22, 765.
9. Lavor, C. Int J Quantum Chem 2003, 95, 336.
10. Leach, A. R. In Reviews in Computational Chemistry; VCH Publishers: Weinheim, 1991, p. 1, Vol. II.
11. Scheraga, H. A. In Reviews in Computational Chemistry; VCH Publishers: Weinheim, 1992, p. 73, Vol. III.
12. Neumaier, A. SIAM Rev 1997, 39, 407.
13. Floudas, C. A.; Klepeis, J. L.; Pardalos, P. M. In Roberts, F., Ed.; DIMACS Series in Discrete Mathematics and Theoretical Computer Science; Am Math Soc: Providence, RI, 1999, p. 141, Vol. 47.
14. Wales, D. J.; Scheraga, H. A. Science 1999, 285, 1368.
15. Adjiman, C. S.; Dallwig, S.; Gloudas, C. A.; Neumaier, A. Comput Chem Eng 1998, 22, 1137.
16. Adjiman, C. S.; Androulakis, I. P.; Floudas, C. A. Comput Chem Eng 1998, 22, 1159.
17. Jaulin, L.; Kieffer, M.; Didrit, O.; Walter, É. Applied Interval Analysis; Springer-Verlag: London, 2001.
18. Hansen, E.; Walster, G. W. Global Optimization Using Interval Analysis; Marcel Dekker: New York, 2004.
19. Kearfott, R. B. Rigorous Global Search Continuous Problems; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1996.
20. Neumaier, A. Interval Methods for Systems of Equations; Cambridge University Press: Cambridge, UK, 1990.
21. Byrd, R. H.; Lu, P.; Nocedal, J.; Zhu, C. SIAM J Sci Comput 1995, 16, 1190.
22. Rohn, J.; Kreinovich, V. SIAM J Matrix Anal 1995, 16, 415.
23. Gau, C. Y.; Stadtherr, M. A. Comput Chem Eng 2002, 26, 827.
24. Lin, Y.; Stadtherr, M. A. J Global Optim 2004, 29, 281.
25. Lin, Y.; Stadtherr, M. A. Ind Eng Chem Res 2004, 43, 3741.
26. Lavor, C. PhD thesis, Federal University of Rio de Janeiro, 2001.
27. Maginn, E. J.; Bell, A. T.; Theodorou, D. N. J Phys Chem 1995, 99, 2057.
28. van der Spoel, D.; Lindahl, E.; Hess, B.; van Buuren, A. R.; Apol, E.; Meulenhoff, P. J.; Tieleman, D. P.; Sijbers, A. L. T. M.; Feenstra, K. A.; van Drunen, R.; Berendsen, H. J. C. Gromacs User Manual version 3.2, www.gromacs.org, 2004.
29. Ryckaert, J. P.; Bellemans, A. Faraday Discuss Chem Soc 1978, 66, 95.
30. Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J Am Chem Soc 1984, 106, 6638.
31. MacKerell, A. D. J Comput Chem 2004, 25, 1584.
32. Thompson, H. B. J Chem Phys 1969, 47, 3407.
33. Lin, Y.; Stadtherr, M. A. J Chem Phys 2004, 121, 10159.
34. Gau, C. Y.; Stadtherr, M. A. AIChE J 2002, 48, 1191.