Addressing chemical diversity by employing the energy landscape concept

Acta Crystallographica Section A: Foundations of Crystallography

Volumn 66, Issue 5, 2010, Pages 518-534

  Jansen, Martin ^a   Doll, Klaus ^a   Schön, J Christian ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

energy landscape; rational synthesis planning; structure prediction

Indexed keywords

EID: 77955887619     PISSN: 01087673     EISSN: 16005724     Source Type: Journal    
DOI: 10.1107/S0108767310026371     Document Type: Article

References (156)

1. Abagyan, R. & Argos, P. (1992). J. Mol. Biol. 225, 519-532.
2. Amadei, A., Linssen, A. B. M. & Berendsen, H. J. C. (1993). Protein Struct. Funct. Genet. 17, 412-425.
3. Bach, A., Fischer, D. & Jansen, M. (2009). Z. Anorg. Allg. Chem., doi: 10.1002/zaac.200900357.
4. Beck, J. & Benz, S. (2009). Z. Anorg. Allg. Chem. 635, doi:10.1002/ zaac.200801408.
5. Becker, M. & Jansen, M. (2000). Solid State Sci. 2, 711-715.
6. Becker, O. M. (1997). Protein Struct. Funct. Genet. 27, 213-226.
7. Becker, O. M. & Karplus, M. (1997). J. Chem. Phys. 106, 1495-1517.
8. Beekman, M., Kaduk, J. A., Huang, Q.,Wong-Ng,W., Yang, Z.,Wang, D. & Nolas, G. S. (2007). Chem. Commun. pp. 837-839.
9. Belashchenko, D. K. (1994). Inorg. Mater. 30, 966-976.
10. Brese, N. E. & O'Keeffe, M. (1992). Structure and Bonding, p. 307. Heidelberg: Springer.
11. Brown, I. D. (1992). Acta Cryst. B48, 553-572.
12. Brown, I. D. & Shannon, R. D. (1973). Acta Cryst. A29, 266-282.
13. Čančarević, Ž., Schön, J. C., Fischer, D. & Jansen, M. (2005). Mater. Sci. Forum, 494, 61-66.
14. Čančarević, Ž., Schön, J. C. & Jansen, M. (2004). Mater. Sci. Forum, 453, 71-76.
15. Čančarević, Ž., Schön, J. C. & Jansen, M. (2006a). Z. Anorg. Allg. Chem. 632, 1437-1448.
16. Čančarević, Ž., Schön, J. C. & Jansen, M. (2006b). Phys. Rev. B, 73, 224114.
17. Čančarević, Ž., Schön, J. C. & Jansen, M. (2007). Chem. Eur. J. 13, 7330-7348.
18. Čančarević, Ž., Schön, J. C. & Jansen, M. (2008). Chem. Asian J. 3, 561-572.
19. Catlow, C. R. A., Bell, R. G. & Gale, J. D. (1994). J. Mater. Chem. 4, 781-792.
20. Catlow, C. R. A., DeLeeuw, N. H., Anwar, J., Davey, R. J., Roberts, K. J. & Unwin, P. R. (2007). Editors. Faraday Discussions 136: Crystal Growth and Nucleation. London: Royal Society of Chemistry.
21. Christian, J. B. &Whittingham, M. S. (2008). J. Solid State Chem. 181, 1782-1791.
22. Chung, S. J., Hahn, T. & Klee, W. E. (1984). Acta Cryst. A40, C212.
23. Civalleri, B., D'Arco, P., Orlando, R., Saunders, V. R. & Dovesi, R. (2001). Chem. Phys. Lett. 348, 131-138.
24. Claeyssens, F., Freeman, C. L., Allan, N. L., Sun, Y., Ashfold, M. N. R. & Harding, J. H. (2005). J. Mater. Chem. 15, 139-148.
25. Coelho, A. A. (2000). J. Appl. Cryst. 33, 899-908.
26. Crichton, W. A., Vaughan, G. B. M. & Mezouar, M. (2001). Z. Kristallogr. 216, 417-419.
27. Czerny, V. (1985). J. Optim. Theor. Appl. 45, 41-51.
28. Das, P., Moll, M., Stamati, H., Kavraki, L. E. & Clementi, C. (2006). Proc. Natl Acad. Sci. USA, 103, 9885-9890.
29. Delamarre, D. & Virot, B. (1998). RAIRO Rech. Oper. 32, 43-73.
30. Delgado-Friedrichs, O., Dress, A. W. M., Huson, D. H., Klinowski, J. & Mackay, A. L. (1999). Nature (London), 400, 644-647.
31. Delgado-Friedrichs, O., O'Keefe, M. & Yaghi, O. M. (2007). Phys. Chem. Chem. Phys. 9, 1035-1043.
32. Dinnebier, R. E., Hinrichsen, B., Lennie, A. & Jansen, M. (2009). Acta Cryst. B65, 1-10.
33. Doll, K. (2001). Comput. Phys. Commun. 137, 74-88.
34. Doll, K., Dovesi, R. & Orlando, R. (2004). Theor. Chem. Acc. 112, 394-402.
35. Doll, K., Dovesi, R. & Orlando, R. (2006). Theor. Chem. Acc. 115, 354-360.
36. Doll, K., Saunders, V. R. & Harrison, N. M. (2001). Int. J. Quant. Chem. 82, 1-13.
37. Doll, K., Schön, J. C. & Jansen, M. (2007). Phys. Chem. Chem. Phys. 9, 6128-6133.
38. Doll, K., Schön, J. C. & Jansen, M. (2008). Phys. Rev. B, 78, 144110.
39. Doll, K., Schön, J. C. & Jansen, M. (2010). J. Chem. Phys. 133, 024107.
40. Doornhof, D.,Wijk, H. V. & Hoonk, H. (1984). Thermochim. Acta, 76, 171-178.
41. Dovesi, R., Saunders, V. R., Roetti, C., Orlando, R., Zicovich-Wilson, C. M., Pascale, F., Civalleri, B., Doll, K., Harrison, N. M., Bush, I. J., D'Arco, P. & Llunell, M. (2006). CRYSTAL2006. University of Torino, Italy.
42. Duan, C. G., Mei, W. N., Smith, R. W., Liu, J., Ossowski, M. M. & Hardy, J. R. (2001). Phys. Rev. B, 63, 144105.
43. Dueck, G. (1993). J. Comput. Phys. 104, 86-92.
44. Dueck, G. & Scheuer, T. (1990). J. Comput. Phys. 90, 161-175.
45. Fischer, D., C ̌ančarević, Ž., Schön, J. C. & Jansen, M. (2004). Z. Anorg. Allg. Chem. 630, 156-160.
46. Fischer, D. & Jansen, M. (2002a). J. Am. Chem. Soc. 124, 3488-3489.
47. Fischer, D. & Jansen, M. (2002b). Angew. Chem. Int. Ed. 41, 1755-1756.
48. Fischer, D., Müller, A. & Jansen, M. (2004). Z. Anorg. Allg. Chem. 630, 2697-2700.
49. Foster, M. D., Simperler, A., Bell, R. G., Delgado-Friedrichs, O., Paz, F. A. & Klinowski, J. (2004). Nat. Mater. 3, 234-238.
50. Freeman, C. M., Newsam, J. M., Levine, S. M. & Catlow, C. R. A. (1993). J. Mater. Chem. 3, 531-535.
51. Geman, S. & Geman, D. (1984). IEEE Trans. Pattern Anal. 6, 721-741.
52. Goldstein, M. (1969). J. Chem. Phys. 51, 3728-3739.
53. Gower, J. C. (1966). Biometrika, 53, 325-338.
54. Grzechnik, A., Vegas, A., Syassen, K., Loa, I., Hanfland, M. & Jansen, M. (2000). J. Solid State Chem. 154, 603-611.
55. Haas, H. & Jansen, M. (1999). Angew. Chem. Int. Ed. Engl. 38, 1910-1911.
56. Hannemann, A., Hundt, R., Schön, J. C. & Jansen, M. (1998). J. Appl. Cryst. 31, 922-928.
57. Hannemann, A., Schön, J. C. & Jansen, M. (2005). J. Mater. Chem. 15, 1167-1178.
58. Hansen, S. (1993). J. Solid State Chem. 105, 247-254.
59. Heesch, H. (1934). Nachr. Ges. Wiss. Göttingen. pp. 35-42.
60. Heuer, A. (1997). Phys. Rev. Lett. 78, 4051-4054.
61. Hoffmann, K. & Schön, J. C. (2005). Found. Phys. Lett. 18, 171-182.
62. Hoffmann, K. H. & Sibani, P. (1988). Phys. Rev. A, 38, 4261-4270.
63. Hundt, R. (1979). KPLOT: A Program for Plotting and Investigation of Crystal Structures Version 9. University of Bonn, Germany.
64. Hundt, R., Schön, J. C., Hannemann, A. & Jansen, M. (1999). J. Appl. Cryst. 32, 413-416.
65. Hundt, R., Schön, J. C. & Jansen, M. (2006). J. Appl. Cryst. 39, 6-16.
66. Iwamatsu, M. & Okabe, Y. (2004). Chem. Phys. Lett. 399, 396-400.
67. Jansen, M. (2002). Angew. Chem. Int. Ed. 41, 3747-3766.
68. Jansen, M. (2008). Turning Points in Solid-State, Materials and Surface Science, edited by K. M. Harris & P. Edwards, p. 22. Cambridge: RSC Publishing.
69. Jansen, M. & Schön, J. C. (1998). Z. Anorg. Allg. Chem. 624, 533-540.
70. Jansen, M. & Schön, J. C. (2006). Angew. Chem. Int. Ed. 45, 3406-3412.
71. Kaplow, R., Rowe, T. A. & Averbach, B. L. (1968). Phys. Rev. 168, 1068-1079.
72. Kirkpatrick, S., Gelatt, C. D. Jr & Vecchi, M. P. (1983). Science, 220, 671-680.
73. Klee, W. E., Bader, M. & Thimm, G. (1997). Z. Kristallogr. 212, 553-558.
74. Komatsuzaki, T., Hoshino, K., Matsunaga, Y., Rylance, G. J., Johnston, R. L. & Wales, D. J. (2005). J. Chem. Phys. 122, 084714.
75. Krivov, S. V. & Karplus, M. (2002). J. Chem. Phys. 117, 10894-10903.
76. Kulkarni, A., Doll, K., Schön, J. C. & Jansen, M. (2010). J. Phys. Chem. B. Submitted.
77. Kunc, K., Loa, I., Grzechnik, A. & Syassen, K. (2005). Phys. Status Solidi. B, 242, 1857-1863.
78. Lanning, O. J., Habershon, S., Harris, K. D. M., Johnston, R. L., Kariuki, B. M., Tedesco, E. & Turner, G. W. (2000). Chem. Phys. Lett. 317, 296-303.
79. LeBail, A. (2000). Proc. EPDIC-7. Preprint.
80. Liebold-Ribeiro, Y., Fischer, D. & Jansen, M. (2008). Angew. Chem. Int. Ed. 47, 4428-4431.
81. McGreevy, R. L. (1997). Computer Modelling in Inorganic Crystallography, edited by C. R. A. Catlow. pp. 151-184. San Diego: Academic Press.
82. Mellergå rd, A. & McGreevy, R. L. (1999). Acta Cryst. A55, 783-789.
83. Mellot-Draznieks, C., Girard, S., Ferey, G., Schön, J. C.,C ̌ančarević, Ž.& Jansen, M. (2002). Chem. Eur. J. 8, 4102-4113.
84. Metropolis, N., Rosenbluth, A.W., Rosenbluth, M. N., Teller, A. H. & Teller, E. (1953). J. Chem. Phys. 21, 1087-1092.
85. Möbius, A., Hoffmann, K. & Schön, J. C. (2004). Complexity, Metastability and Nonextensivity, edited by C. Beck, G. Benedek, A. Rapisarda & C. Tsallis. 215-219. Singapore:World Scientific.
86. Möbius, A., Neklioudov, A., Diaz-Sanchez, A., Hoffmann, K. H., Fachat, A. & Schreiber, M. (1997). Phys. Rev. Lett. 79, 4297-4301.
87. Müller, U. (1992). Acta Cryst. B48, 172-178.
88. Müller, U. (1998). Z. Anorg. Allg. Chem. 624, 529-532.
89. O'Keeffe, M. & Hyde, B. G. (1984). Nature (London), 309, 411-414.
90. O'Keeffe, M. & Hyde, B. G. (1985). Struct. Bond. 61, 77.
91. Onoda-Yamamuro, N., Honda, H., Ikeda, R., Yamamuro, O., Matsuo, T., Oikawa, K., Kamiyama, T. & Izumi, F. (1998). J. Phys. Condens. Matter, 10, 3341-3351.
92. Pannetier, J., Bassas-Alsina, J., Rodriguez-Carvajal, J. & Caignaert, V. (1990). Nature (London), 346, 343-345.
93. Pentin, I. V., Schön, J. C. & Jansen, M. (2007). J. Chem. Phys. 126, 124508.
94. Pentin, I. V., Schön, J. C. & Jansen, M. (2008). Solid State Sci. 10, 804-813.
95. Polya, G. (1936). Z. Kristallogr. 93, 415.
96. Pompetzki, M. & Jansen, M. (2002). Z. Anorg. Allg. Chem. 628, 641-646.
97. Putz, H. (2000). Endeavour 1.0. Crystal Impact GbR, Bonn, Germany.
98. Putz, H., Schön, J. C. & Jansen, M. (1998). Comput. Mater. Sci. 11, 309-322.
99. Putz, H., Schön, J. C. & Jansen, M. (1999a). Z. Anorg. Allg. Chem. 625, 1624-1630.
100. Putz, H., Schön, J. C. & Jansen, M. (1999b). J. Appl. Cryst. 32, 864-870.
101. Quandt, A. (2008). Lect. Notes Phys. 739, 437-469.
102. Redlich, O. & Kister, A. T. (1948). Ind. Eng. Chem. 40, 345.
103. Ruppeiner, G., Pedersen, J. M. & Salamon, P. (1991). J. Phys. I, 1, 455-470.
104. Salamon, P., Nulton, J., Robinson, J., Pedersen, J. M., Ruppeiner, G. & Liao, L. (1988). Comput. Phys. Commun. 49, 423-428.
105. Salamon, P., Sibani, P. & Frost, R. (2002). Facts, Conjectures, and Improvements for Simulated Annealing. Philadelphia: SIAM Monographs.
106. Sangster, J. & Pelton, A. (1987). J. Phys. Chem. Ref. Data, 16, 509.
107. Santamaría-Pé rez, D., Haines, J., Amador, U., Morá n, E. & Vegas, A. (2006). Acta Cryst. B62, 1019-1024.
108. Santoro, M., Schön, J. C. & Jansen, M. (2007). Phys. Rev. E, 76, 061120.
109. Schön, J. C. (1996). J. Chem. Phys. 105, 10072-10083.
110. Schön, J. C. (1997). J. Phys. A, 30, 2367-2389.
111. Schön, J. C. (2004). Z. Anorg. Allg. Chem. 630, 2354-2366.
112. Schön, J. C. (2009). Z. Anorg. Allg. Chem. 635, 1794-1806.
113. Schön, J. C., C ̌ančarević, Ž. & Jansen, M. (2004). J. Chem. Phys. 121, 2289-2304.
114. Schön, J. C.,C ̌ančarević, Ž. P., Hannemann, A. & Jansen, M. (2008). J. Chem. Phys. 128, 194712.
115. Schön, J. C., Doll, K. & Jansen, M. (2010). Phys Status Solidi B, 247, 23-39.
116. Schön, J. C., Hannemann, A. & Jansen, M. (2004). J. Phys. Chem. B, 108, 2210-2217.
117. Schön, J. C. & Jansen, M. (1995). Comput. Mater. Sci. 4, 43-58.
118. Schön, J. C. & Jansen, M. (1996). Angew. Chem. Int. Ed. Engl. 35, 1286-1304.
119. Schön, J. C. & Jansen, M. (2001). Z. Kristallogr. 216, 307-325.
120. Schön, J. C. & Jansen, M. (2005). Proceedings of the Materials Research Society Symposium, Vol.848, Solid State Chemistry of Inorganic Materials V, edited by J. Li, N. E. Brese, M. G. Kanatzidis & M. Jansen, pp. 333-344. Warrendale: MRS.
121. Schön, J. C. & Jansen, M. (2009). Int. J. Mater. Res. 100, 135-152.
122. Schön, J. C., Pentin, I. V. & Jansen, M. (2006). Phys. Chem. Chem. Phys. 8, 1778-1784.
123. Schön, J. C., Pentin, I. V. & Jansen, M. (2007). J. Phys. Chem. B, 111, 3943.
124. Schön, J. C., Pentin, I. V. & Jansen, M. (2008). Solid State Sci. 10, 455-460.
125. Schön, J. C., Putz, H. & Jansen, M. (1996). J. Phys. Condens. Matter, 8, 143-156.
126. Schön, J. C., Salamon, P. & Jansen, M. (2010). In preparation.
127. Schön, J. C., Wevers, M. A. C. & Jansen, M. (2000). Solid State Sci. 2, 449-456.
128. Schön, J. C., Wevers, M. A. C. & Jansen, M. (2001a). J. Phys. A, 34, 4041-4052.
129. Schön, J. C., Wevers, M. A. C. & Jansen, M. (2001b). J. Mater. Chem. 11, 69-77.
130. Schön, J. C., Wevers, M. A. C. & Jansen, M. (2003). J. Phys. Condens. Matter, 15, 5479-5486.
131. Schreyer, M. & Jansen, M. (2001). Solid State Sci. 3, 25-30.
132. Schreyer, M. & Jansen, M. (2002). Angew. Chem. Int. Ed. 41, 643.
133. Sibani, P., van der Pas, R. & Schön, J. C. (1999). Comput. Phys. Commun. 116, 17-27.
134. Sibani, P., Schön, J. C., Salamon, P. & Andersson, J. O. (1993). Europhys. Lett. 22, 479-485.
135. Sibani, P. & Schriver, P. (1994). Phys. Rev. B, 49, 6667-6671.
136. Solbakk, J. K. & Stromme, K. O. (1969). Acta Chem. Scand. 23, 300.
137. Stillinger, F. & Weber, T. A. (1982). Phys. Rev. A, 25, 978-989.
138. Strong, R. T., Pickard, C. J., Milman, V., Thimm, G. & Winkler, B. (2004). Phys. Rev. B, 70, 045101.
139. Szu, H. & Hartley, R. (1987). Phys. Lett. A, 122, 157.
140. Thomas, J. M. & Klinowski, J. (2007). Angew. Chem. Int. Ed. 46, 7160.
141. Treacy, M. M. J., Randall, K. H., Rao, S., Perry, J. A. & Chadi, D. J. (1997). Z. Kristallogr. 212, 768-791.
142. Troyer, J. M. & Cohen, F. E. (1995). Protein Struct. Funct. Genet. 23, 97-110.
143. Tsallis, C. (1988). J. Stat. Phys. 52, 479-487.
144. Tsallis, C. & Stariolo, S. A. (1996). Physica A, 233, 395-406.
145. Vajenine, G. V., Wang, X., Efthimiopoulus, I., Karmakar, S., Syassen, K. & Hanfland, M. (2008). Z. Anorg. Allg. Chem. 634, 2015.
146. Vajenine, G. V., Wang, X., Efthimiopoulus, I., Karmakar, S., Syassen, K. & Hanfland, M. (2009). Phys. Rev. B, 79, 224107.
147. Vegas, A., Grzechnik, A., Hanfland, M., Mühle, C. & Jansen, M. (2002). Solid State Sci. 4, 1077-1081.
148. Vegas, A., Grzechnik, A., Syassen, K., Loa, I., Hanfland, M. & Jansen, M. (2001). Acta Cryst. B57, 151-156.
149. Voronin, G. (2003). Russ. J. Phys. Chem. 77, 1874.
150. Wales, D. J. (2003). Energy Landscapes with Applications to Clusters, Biomolecules and Glasses. Cambridge University Press.
151. Wales, D. J. & Doye, J. P. K. (1997). J. Phys. Chem. 101, 5111-5116.
152. Wales, D. J., Miller, M. A. & Walsh, T. R. (1998). Nature (London), 394, 758-760.
153. Watanabe, M. & Reinhardt, W. P. (1990). Phys. Rev. Lett. 65, 3301-3304.
154. Wevers, M. A. C., Schön, J. C. & Jansen, M. (1999). J. Phys. Condens. Matter, 11, 6487-6499.
155. Winkler, B., Pickard, C. J., Milman, V., Klee, W. E. & Thimm, G. (1999). Chem. Phys. Lett. 312, 536-541.
156. Zettlemoyer, A. C. (1969). Nucleation. New York: Dekker.