Monte Carlo temperature basin paving with effective fragment potential: An efficient and fast method for finding low-energy structures of water clusters (H2O)20 and (H2O)25

Journal of Physical Chemistry A

Volumn 115, Issue 42, 2011, Pages 11866-11875

  Shanker, Sudhanshu ^a   Bandyopadhyay, Pradipta ^a  

^a JAWAHARLAL NEHRU UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BASIN-HOPPING METHODS; BOLTZMANN WEIGHTS; COMPLEX ENERGY LANDSCAPES; EFFECTIVE FRAGMENT POTENTIALS; FAST METHODS; GLOBAL MINIMA; GLOBAL MINIMUM STRUCTURE; HIGH ENERGY; ITS EFFICIENCIES; LOW ENERGIES; LOW ENERGY STRUCTURES; LOWER PROBABILITIES; MONTE CARLO; OPTIMIZATION ALGORITHMS; STATISTICAL EFFICIENCY; WATER CLUSTER;

ALGORITHMS; ENERGY EFFICIENCY; PAVEMENTS;

MONTE CARLO METHODS;

EID: 80054962843     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2073864     Document Type: Article

References (31)

1. Clark, G. N. I.; Cappa, C. D.; Smith, J. D.; Saykally, R. J; Head-Gordon, T. Mol. Phys. 2010, 108, 1415
2. Ohno, K.; Okimura, M.; Akaib, N.; Katsumotoa, Y. Phys. Chem. Chem. Phys. 2005, 7, 3005
3. Mizuse, K.; Mikami, N.; Fujii, A. Angew. Chem., Int. Ed. 2010, 49, 10119
4. Hamashima, T.; Mizuse, K.; Fujii, A. J. Phys. Chem. A 2011, 115, 620
5. Buch, V.; Bauerecker, S.; Devlin, J. P.; Buck, U.; Kazimirski, J. K. Int. Rev. Phys. Chem. 2004, 23, 375
6. Unger, R.; Moult, J. Bull. Math. Biol. 1993, 55, 1183
7. Wales, D. J.; Hodges, M. P. Chem. Phys. Lett. 1998, 286, 65
8. Tsai, C. J.; Jordan, K. D. J. Phys. Chem. 1993, 97, 5208
9. Day, P. N.; Pachter, R.; Gordon, M. S.; Merrill, G. N. J. Chem. Phys. 2000, 112, 2063
10. Kemp, D. D.; Gordon, M. S. J. Phys. Chem. A 2008, 112, 4885
11. Kazimirski, J. K.; Buch, V. J. Phys. Chem. A 2003, 107, 9762
12. Hartke, B. Z. Phys. Chem. 2000, 214, 1251
13. Kabrede, H. Chem. Phys. Lett. 2006, 430, 336
14. Kabrede, H.; Hentschke, R. J. Phys. Chem. B 2003, 107, 3914
15. Maheshwari, S.; Patel, N.; Sathyamurthy, N.; Kulkarni, A. D.; Gadre, S. R. J. Phys. Chem. A 2001, 105, 293
16. Su, J. T.; Goddard, W. A., III. J. Phys. Chem. A 2004, 108, 10518
17. Liu, X. J.; Lu, W. C.; Wang, C. Z.; Ho, K. M. Chem. Phys. Lett. 2011, 508, 270
18. Goedecker, S. J. Chem. Phys. 2004, 120, 9911
19. Kazachenko, S.; Thakkar, A. J. Chem. Phys. Lett. 2009, 476, 120
20. Takeuchi, H. J. Chem. Inf. Model 2008, 48, 2226
21. Bandyopadhyay, P. Chem. Phys. Lett. 2010, 487, 133
22. Gordon, M. S.; Freitag, M. A.; Bandyopadhyay, P.; Jensen, J. H.; Kairys, V.; Stevens, W. J. J. Phys. Chem. A 2001, 105, 293
23. Wales, D. J.; Doye, J. P. K. J. Phys. Chem. A. 1997, 101, 5111
24. Li, Z.; Scheraga, H. A. Proc. Natl. Acad. Sci. U.S.A. 1987, 84, 6611
25. Zhan, L.; Chen, J. Z.Y.; Liu, W. K. Phys. Rev. E 2006, 73, 015701(R)
26. Hansmann, U. H. E.; Wille, L. T. Phys. Rev. Lett. 2002, 88, 068105-1
27. Bandyopadhyay, P.; Kharerin, H. Chem. Phys. Lett. 2011, 502, 130
28. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L. J. Comput. Chem. 1993, 14, 1347
29. Kabsch, W. Acta Crystallogr. 1976, A32, 922
30. Fanourgakis, G. S.; Apra, E.; Xantheas, S. S. J. Chem. Phys. 2004, 121, 2655
31. Fanourgakis, G. S.; Apra, E.; De Jong, W. A.; Xantheas, S. S. J. Chem. Phys. 2005, 122, 134304