New algorithms for locating global minima of molecular clusters: A progress report and test applications to water clusters (H2O)n, n < 34

AIP Conference Proceedings

Volumn 1108, Issue , 2009, Pages 90-97

  Kazachenko, Sergey ^a   Thakkar, Ajit J ^a  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

Global minima; Minima hopping; TIP4P intermolecular potential; Topology optimization; Water clusters

Indexed keywords

EID: 65549133280     PISSN: 0094243X     EISSN: 15517616     Source Type: Conference Proceeding    
DOI: 10.1063/1.3117144     Document Type: Conference Paper

References (75)

1. R. Taylor, Lecture Notes on Fullerene Chemistry: A Handbook for Chemists. Imperial College, London, 1999.
2. A. Hirsch, The Chemistry of the Fullerenes. Wiley-VCH, New York, 2002.
3. E. Osawa, Perspectives of Fullerene Nanotechnology. Kluwer Academic, New York, 2002.
4. R. L. Johnston, Atomic and Molecular Clusters. CRC Press, Boca Raton, 2002.
5. A. J. Stone, The Theory of Intermolecular Forces. Oxford, New York, 1996.
6. A. J. Thakkar, "Intermolecular interactions, " in Encyclopedia of Chemical Physics and Physical Chemistry. edited by J. Moore, and N. Spencer, Institute of Physics Publishing, Bristol, 2001, vol. I. Fundamentals, chap. A1.5, pp. 161-186.
7. S. Scheiner, Hydrogen bonding: A theoretical perspective. Oxford, New York, 1997.
8. F. N. Keutsch, and R. J. Saykally, Proc. Nat. Acad. Sci. U. S.A. 98, 10533-10540 (2001).
9. F. N. Keutsch, J. D. Cruzan, and R. J. Saykally, Chem. Rev. 103, 2533-2577 (2003).
10. S. S. Xantheas, and T. H. Dunning, Jr., J. Chem. Phys. 99, 8774-8792 (1993).
11. S. S. Xantheas, and E. Aprà, J. Chem. Phys. 120, 823-828 (2004).
12. G. S. Fanourgakis, E. Aprà, and S. S. Xantheas, J. Chem. Phys. 121, 2655-2663 (2004).
13. S. Bulusu, S. Yoo, E. Aprà, S. Xantheas, and X. C. Zeng, J. Phys. Chem. A. 110, 11781-11784 (2006).
14. H. M. Lee, S. B. Suh, J. Y. Lee, P. Tarakeshwar, and K. S. Kim, J. Chem. Phys. 112, 9759-9772 (2000).
15. H. M. Lee, S. B. Suh, and K. S. Kim, J. Chem. Phys. 114, 10749-10756 (2001).
16. S. Maheshwary, N. Patel, N. Sathyamurthy, A. D. Kulkarni, and S. R. Gadre, J. Phys. Chem. A. 105, 10525-10537 (2001).
17. S. D. Belair, and J. S. Francisco, Phys. Rev. A. 67, 063206 (2003).
18. A. J. Thakkar, N. E.-B. Kassimi, and S. Hu, Chem. Phys. Lett. 387, 142-148 (2004).
19. A. K. Roy, J. R. Hart, and A. J. Thakkar, Chem. Phys. Lett. 434, 176-181 (2007).
20. S. A. Blair, and A. J. Thakkar, Chem. Phys. Lett. 450, 258-262 (2008).
21. A. K. Roy, and A. J. Thakkar, Chem. Phys. Lett. 386, 162-168 (2004).
22. A. K. Roy, and A. J. Thakkar, Chem. Phys. Lett. 393, 347-354 (2004).
23. A. K. Roy, and A. J. Thakkar, Chem. Phys. 312, 119-126 (2005).
24. A. Karpfen, and A. J. Thakkar, J. Chem. Phys. 124, 224313 (2006).
25. J. W. Ponder, Tinker: Software Tools for Molecular Design, version 4.2. Washington University School of Medicine, Saint Louis, MO, http://dasher.wustl. edu/tinker/, 2004.
26. J. W. Ponder, and F. M. Richards, J. Corn-put. Chem. 8, 1016-1024 (1987).
27. C. E. Kundrot, J. W. Ponder, and F. M. Richards, J. Comput. Chem. 12, 402-409 (1991).
28. R. V. Pappu, R. K. Hart, and J. W. Ponder, J. Phys. Chem. B. 102, 9725-9742 (1998).
29. P. Y. Ren, and J. W. Ponder, J. Comput. Chem. 23, 1497-1506 (2002).
30. D. J. Wales, Energy Landscapes. Cambridge University Press, New York, 2003.
31. S. Goedecker, J. Chem. Phys. 120, 9911-9917 (2004).
32. S. Kirkpatrick, C. D. Gelatt, and M. P. Vecchi, Science. 220, 671-680 (1983).
33. V. Černý, J. Optim. Theory Appl. 45, 41-51 (1985).
34. P. Salomon, P. Sibani, and R. Frost, Facts, Conjectures and Improvements for Simulated Annealing. SIAM, Philadelphia, 2002.
35. D. J. Wales, and J. P. K. Doye, J. Phys. Chem. A. 101, 5111-5116 (1997).
36. D. J. Wales, and M. P. Hodges, Chem. Phys. Lett. 286, 65-72 (1998).
37. J. P. K. Doye, and D. J. Wales, Phys. Rev. Lett. 80, 1357-1360 (1998).
38. J. P. K. Doye, D. J. Wales, and M. A. Miller, J. Chem. Phys. 109, 8143-8153 (1998).
39. A. S. Fraser, Biometrics. 15, 158-159 (1959).
40. L. B. Booker, D. E. Goldberg, and J. H. Holland, Artif Intell. 40, 235-282 (1989).
41. D. Goldberg, Genetic Algorithms in Search, Optimization, and Machine Learning. Addison-Wesley, New York, 1989.
42. J. Nocedal, Math. Comp. 35, 773-782 (1980).
43. D. C. Liu, and J. Nocedal, Math. Prog. 45, 503-528 (1989).
44. W. C. Davidon, Math. Prog. 9, 1-30 (1975).
45. J. A. Niesse, and H. R. Mayne, J. Comput. Chem. 18, 1233-1244 (1997).
46. B. Hartke, J. Comput. Chem. 20, 1752-1759 (1999).
47. B. Hartke, Z. Phys. Chem. 214, 1251-1264 (2000).
48. B. Hartke, Eur. Phys. J. D. 24, 57-60 (2003).
49. H. Takeuchi, J. Chem. Inf. Model. 47, 104-109 (2007).
50. S. McDonald, L. Ojamäe, and S. J. Singer, J. Phys. Chem. A. 102, 2824-2832 (1998).
51. M. D. Tissandier, S. J. Singer, and J. V. Coe, J. Phys. Chem. A. 104, 752-757 (2000).
52. J.-L. Kuo, C. V. Ciobanu, L. Ojamäe, I. Shavitt, and S. J. Singer, J. Chem. Phys. 118, 3583-3588 (2003).
53. D. Vukicevic, T. Grubesa, and A. Graovac, Chem. Phys. Lett. 416, 212-214 (2005).
54. A. Lenz, and L. Ojamäe, Phys. Chem. Chem. Phys. 7, 1905-1911 (2005).
55. T. Miyake, and M. Aida, Chem. Phys. Lett. 363, 106-110 (2002).
56. P. V. Hobbs, Ice Physics. Oxford, New York, 1974.
57. D. J. Anick, J. Mol. Struct. (Theochem). 587, 97-110 (2002).
58. D. J. Anick, J. Chem. Phys. 119, 012442 (2003).
59. A. Khan, J. Mol. Struct. (Theochem). 850, 144-151 (2008).
60. S. Kazachenko, and A. J. Thakkar, To be published. (2009).
61. R. Barták, On-line Guide to Constraint Programming. Charles University, Prague, http://kti.mff.cuni.cz/ -bartak/constraints/, 1998.
62. R. Barták, "Constraint Programming: In Pursuit of the Holy Grail, " in Proceedings of the Week of Doctoral Students (WDS99). MatFyz Press, Prague, 1999, vol. IV, pp. 555-564.
63. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926-935 (1983).
64. J. D. Bernal, and R. H. Fowler, J. Chem. Phys. 1, 515-548 (1933).
65. H. Kabrede, and R. Hentschke, J. Phys. Chem. B. 107, 3914-3920 (2003).
66. J. K. Kazimirski, and V. Buch, J. Phys. Chem. A. 107, 9762-9775 (2003).
67. B. T. Thole, Chem. Phys. 59, 341-350 (1981).
68. C. J. Burnham, and S. S. Xantheas, J. Chem. Phys. 116, 5115-5124 (2002).
69. A. Lagutschenkov, G. S. Fanourgakis, and G. Niedner-Schatteburg, J. Chem. Phys. 122, 194310 (2005).
70. G. S. Fanourgakis, and S. S. Xantheas, J. Chem. Phys. 124, 174504 (2006).
71. G. S. Fanourgakis, and S. S. Xantheas, J. Chem. Phys. 128, 074506 (2008).
72. P. Y. Ren, and J. W. Ponder, J. Phys. Chem. B. 107, 5933-5947 (2003).
73. I.-I. Yang, Y. Wu, and D.-X. Zhao, J. Chem. Phys. 120, 2541-2557 (2004).
74. Y. Wu, and 1.-1. Yang, J. Phys. Chem. A. 108, 7563-7576 (2004).
75. B. Bandow, and B. Hartke, J. Phys. Chem. A. 110, 5809-5822 (2006).