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Survey of published lattice energy minimisation studies

The tables in the following links are based on the journal article "Which organic crystal structures are predictable by lattice energy minimisation?", Beyer, T., Lewis, T., Price, S. L., CrystEngComm, 3(44), 178-212/b108135g (2001). They are updated as new studies are carried out (last search February 2005). This does not include studies of crystal structure prediction based on other methods. If there are any publications that you know of, which do not appear on this list, please email Louise with the details, so she may add them.

Acknowledgements and caveats

The survey table was originally part of Theresa Beyer's Ph.D. thesis, and we thank the EPSRC and CCDC for financial support of her studies. We would also like to thank many colleagues who have provided corrections and updates as this was prepared for publication. We apologise for the remaining errors and omissions, and must stress that in trying to keep the number of categories and volume of information manageable, many simplifications have been made. The reader should consult the original literature for more definitive information on the prediction methods, crystal structures, force-field dependence and the success of the studies.

References to survey

Many of the articles link to web references freely available at UCL Chemistry. You may find that they do not work as you or your institution are not subscribers to this journal. All the references are given below.

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  7. R. S. Payne, R. J. Roberts, R. C. Rowe and R. Docherty, Int. J. Pharm., 1999, 177, 231-245.
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    A. V. Dzyabchenko and M. V. Bazilevskii, J. Struct. Chem., 1985, 26, 558.
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  24. T. Shoda, K. Yamahara, K. Okazaki and D. E. Williams, J. Mol. Struct. (THEOCHEM), 1995, 333, 267-274.
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  27. A. M. Chaka, R. Zaniewski, W. Youngs, C. Tessier and G. Klopman, Acta Crystallogr., Sect. B, 1996, 52, 165-183.
  28. D. E. Williams, Acta Crystallogr., Sect. A, 1996, 52, 326-328.
  29. M. M. Thiéry and C. Rérat, J. Chem. Phys., 1996, 104, 9079-9089.
  30. B. P. van Eijck, A. L. Spek, W. T. M. Mooij and J. Kroon, Acta Crystallogr., Sect. B, 1998, 54, 291-299.
  31. R. J. Wawak, J. Pillardy, A. Liwo, K. D. Gibson and H. A. Scheraga, J. Phys. Chem. A, 1998, 102, 2904-2918.
  32. A. Gavezzotti, J. Am. Chem. Soc., 1991, 113, 4622-4629.
  33. R. J. Gdanitz, Chem. Phys. Lett., 1992, 190, 391-396. (abstract only online)
  34. M. U. Schmidt, Kristallberechnungen Metallorganischer Molekülverbindungen, Verlag Shaker, Technische Universität Aachen, Aachen, Germany, 1995.
  35. D. Gao and D. E. Williams, Acta Crystallogr., Sect. A, 1999, 55, 621-627.
  36. D. E. Williams, in Crystal Engineering: From Molecules to Crystals to Materials, ed. D. Braga, F. Grepioni and A. G. Orpen, Kluwer, Dordrecht, 1999, pp. 295–310.
  37. W. T. M. Mooij, B. P. van Eijck and J. Kroon, J. Phys. Chem. A, 1999, 103, 9883-9890.
  38. B. P. van Eijck and J. Kroon, Acta Crystallogr., Sect. B, 2000, 56, 535-542.
  39. B. P. van Eijck and J. Kroon, J. Comput. Chem., 1999, 20, 799-812.
  40. W. T. M. Mooij, B. P. van Eijck and J. Kroon, J. Am. Chem. Soc., 2000, 122, 3500-3505.
  41. B. P. van Eijck, W. T. M. Mooij and J. Kroon, J. Comput. Chem., 2001, 22, 805-815.
  42. B. P. van Eijck, J. Comput. Chem., 2001, 22, 816-826.
  43. B. P. van Eijck, W. T. M. Mooij and J. Kroon, Acta Crystallogr., Sect. B, 1995, 51, 99-103.
  44. H. R. Karfunkel and R. J. Gdanitz, J. Comput. Chem., 1992, 13, 1171.
  45. H. R. Karfunkel, F. J. J. Leusen and R. J. Gdanitz, J. Comput.-Aided Mater. Des., 1993, 1, 177.
  46. H. R. Karfunkel and F. J. J. Leusen, speedup, 1992, 6, 43.
  47. J. Perlstein, in Crystal Engineering: From Molecules to Crystals to Materials, ed. D. Braga, F. Grepioni and A. G. Orpen, Kluwer, Dordrecht, 1999, pp. 23–42.
  48. J. R. Holden, Z. Du and H. L. Ammon, J. Comput. Chem., 1993, 14, 422.
  49. H. L. Ammon, Z. Du, J. R. Holden and L. A. Paquette, Acta Crystallogr., Sect. B, 1994, 50, 216-220.
  50. T. Shoda and D. E. Williams, J. Mol. Struct. (THEOCHEM), 1995, 357, 1-8.
  51. T. Arikawa, N. Tajima, S. Tsuzuki, K. Tanabe and T. Hirano, J. Mol. Struct. (THEOCHEM), 1995, 339, 115-124.
  52. H. R. Karfunkel, Z. J. Wu, A. Burkhard, G. Rihs, D. Sinnreich, H. M. Bürger and J. Stanek, Acta Crystallogr., Sect. B, 1996, 52, 555-561.
  53. A. Gavezzotti, Acta Crystallogr., Sect. B, 1996, 52, 201-208.
  54. D. S. Coombes, G. K. Nagi and S. L. Price, Chem. Phys. Lett., 1997, 265, 532-537.
  55. A. Gavezzotti, Faraday Discuss., 1997, 106, 63-77.
  56. B. S. Potter, R. A. Palmer, R. Withnall, B. Z. Chowdhry and S. L. Price, J. Mol. Struct., 1999, 485–486, 349-361.
  57. C. B Aakeröy, M. Nieuwenhuyzen and S. L. Price, J. Am. Chem. Soc., 1998, 120, 8986-8993.
  58. G. Filippini, A. Gavezzotti and J. J. Novoa, Acta Crystallogr., Sect. B, 1999, 55, 543-553.
  59. D. N. Chin, G. T. R. Palmore and G. M. Whitesides, J. Am. Chem. Soc., 1999, 121, 2115-2122.
  60. R. Boese, M. T. Kirchener, J. D. Dunitz, G. Filippini and A. Gavezzotti, Helv. Chim. Acta, 2001, 84, 1561-1577.
  61. T. Hirano, S. Tsuzuki, K. Tanabe and N. Tajima, Chem. Lett., 1995, 1073-1074.
  62. D. E. Williams and D. Gao, Inorg. Chem., 1997, 36, 782-788.
  63. A. V. Dzyabchenko, V. Agafonov and V. A. Davydov, J. Phys. Chem. A, 1999, 103, 2812-2820.
  64. M. U. Schmidt and U. Englert, J. Chem. Soc., Dalton Trans., 1996, 2077.
  65. B. P. van Eijck, Phys. Chem. Chem. Phys., 2002, 4, 4789-4794.
  66. A. D. Bond, N. Feeder, S. J. Teat, W. Jones, Tetrahedron, 2000, 56, 6617-6624.
  67. H. L. Ammon, Z. Du, R. D. Gilardi, P. R. Dave, F. Forohar, T. Axenrod, Acta Cryst., 1996, B52, 352-356.
  68. B. P. van Eijck, W. T. M. Mooij and J. Kroon, J. Phys. Chem. B, 2001, 105, 10573-10578.
  69. A. Gavezzotti, CrystEngComm, 2003, 5(77), 439-446.
  70. J. Pillardy, Y. A. Arnautova, C. Czaplewski, K. D. Gibson, H. A. Scheraga, Proc. Nat. Acad. Sci. USA, 2001, 98, 12351-12356.
  71. A. Gavezzotti, Synlett, 2002, 201-214.
  72. P. Nimmanpipug, K. Tashiro, O. Rangsiman, J. Phys. Chem. B, 2003, 107, 8343-8350.
  73. M. Sacchetti, P. G. Varlashkin, S. T. Long, R. W. Lancaster, J. Pharm. Sci., 2001, 90, 1049-1055.
  74. A. T. Anghel, G. M. Day., S. L. Price, CrystEngComm, 2002, 4(62), 348-355.
  75. M.-M. Thiéry, C. Rérat, J. Chem. Phys., 1998, 109, 10940-10947.
  76. N. Blagden, W. I. Cross, R. J. Davey, M. Broderick, R. G.Pritchard, R. J. Roberts, R. C. Rowe, Phys. Chem. Chem. Phys., 2001, 3, 3819-3825.
  77. C. M. Freeman, J. M. Newsam, S. M. Levine, C. R. A. Catlow, J. Mater. Chem., 1993, 3, 531-535.
  78. J. Breu, H. Domel, P.-O. Norby, Eur. J. Inorg. Chem., 2000, 2409-2419.
  79. Day, G. M., Price, S. L., J. Am. Chem. Soc., 2003, 125, 16434-16443.
  80. S. Destri, M. Pasini, W. Porzio, A. Gavezzotti, G. Filippini, Cryst. Growth Des., 2003, 3, 257-262.
  81. T. C. Lewis, D. A. Tocher, G. M. Day, S. L. Price, CrystEngComm, 2003, 5(2), 3-9.
  82. V. E. Bazterra, M. B. Ferraro, J. C. Facelli, Journal of Chemical Physics, 2002, 116, 5984 -5991.
  83. V. E. Bazterra, M. B. Ferraro, J. C. Facelli, Journal of Chemical Physics, 2002, 116, 5992 -5995.
  84. M.-M.Thiéry, C. Rérat, Journal of Chemical Physics, 2003, 118, 11100-11110.
  85. P. G. Karamertzanis, C. C. Pantelides, AI Chem Proceeding, Nov 2003.
  86. F. J. J. Leusen, Cryst. Growth. Des., 2003, 3, 189-192.
  87. J. D. Dunitz, G. Filippini, A. Gavezzotti, Helv. Chim. Acta, 2000, 83, 2317-2335.
  88. R. B. Hammond,K. J. Roberts, E. D. L. Smith, R. Docherty, J. Phys. Chem. B, 1999, 103, 7762-7770.
  89. K. Tashiro, P. Nimmanpipug, O. Rangsiman, J. Phys. Chem. B, 2002 106, 12884-12895.
  90. V. E. Bazterra, M. B. Ferraro, J. C. Facelli, Int. J. Quantum. Chem., 2004 96, 312-320.
  91. B. P. van Eijck, J. Comput. Chem., 2002 23, 456-462.
  92. G. M. Day, J. Chisholm, N. Shan, W. D. S. Motherwell, and W. Jones. Crystal Growth & Design 4 (6):1327-1340, 2004.
  93. B. M. Rice and D. C. Sorescu. Journal of Physical Chemistry B 108 (46):17730-17739, 2004.
  94. T. V. Timofeeva, T. Kinnibrugh, O. Y. Borbulevych, B. B. Averkiev, V. N. Nesterov, A. Sloan, and M. Y. Antipin. Crystal Growth & Design 4 (6):1265-1276, 2004.
  95. Y. A. Arnautova, A. Jagielska, J. Pillardy, and H. A. Scheraga. Journal of Physical Chemistry B 107 (29):7143-7154, 2003.
  96. T. C. Lewis, D. A. Tocher, and S. L. Price. Crystal Growth & Design 4 (5):979-987, 2004.
  97. Y. A. Arnautova, J. Pillardy, C. Czaplewski, and H. A. Scheraga. Journal of Physical Chemistry B 107 (3):712-723, 2003.
  98. G. M. Day, W. D. S. Motherwell, and W. Jones. Crystal Growth & Design 5 (3):1023-1033, 2005.
  99. M. Tremayne, L. Grice, J. C. Pyatt, C. C. Seaton, B. M. Kariuki, H. H. Y. Tsui, S. L. Price, and J. C. Cherryman. Journal of the American Chemical Society 126 (22):7071-7081, 2004.
  100. R. G. Della Valle, A. Brillante, E. Venuti, L. Farina, A. Girlando, and M. Masino. Organic Electronics 5 (1-3):1-6, 2004; R. G. Della Valle, E. Venuti, A. Brillante, and A. Girlando. Journal of Chemical Physics 118 (2):807-815, 2003.
  101. A. Jagielska, Y. A. Arnautova, and H. A. Scheraga. Journal of Physical Chemistry B 108 (32):12181-12196, 2004.
  102. M. U. Schmidt, M. Ermrich, and R. E. Dinnebier. Acta Crystallographica Section B-Structural Science 61:37-45, 2005.
  103. D. W. M. Hofmann, L. N. Kuleshova, and M. Y. Antipin. Crystal Growth & Design 4 (6):1395-1402, 2004.
  104. A. D. Bond and W. Jones. Acta Crystallographica Section B-Structural Science 58:233-243, 2002.
  105. T. C. Lewis, D. A. Tocher, and S. L. Price. Crystal Growth & Design 5 (3):983-993, 2005.
  106. A. T. Hulme, S. L. Price, and D. A. Tocher. Journal of the American Chemical Society 127:1116-1117, 2005.
  107. C. Ouvrard and S. L. Price. Crystal Growth & Design 4 (6):1119-1127, 2004.
  108. L. Carlucci and A. Gavezzotti. Chemistry-A European Journal 11 (1):271-279, 2004.
  109. S. M. Woodley, P. D. Battle, J. D. Gale, and C. R. A. Catlow. Physical Chemistry Chemical Physics 6 (8):1815-1822, 2004.
  110. R. J. Wawak, K. D. Gibson, A. Liwo, and H. A. Scheraga. Proceedings of the National Academy of Sciences of the United States of America 93 (5):1743-1746, 1996.
  111. B. B. Averkiev, M. Y. Antipin, A. B. Sheremetev, and T. V. Timofeeva. Crystal Growth & Design 5 (2):631-641, 2005.
  112. A. Rovira and J. J. Novoa. Journal of Physical Chemistry B 105:1710-1719, 2001.
  113. N. Tajima, S. Tsuzuki, K. Tanabe, K. Aoki, and T. Hirano. Electronic Journal of Theoretical Chemistry 2:139-148, 1997.
  114. D. Braga, F. Grepioni, P. Sabatino, and A. Gavezzotti. Journal of the Chemical Society-Dalton Transactions (7):1185-1191, 1992.
  115. L. ' Smrcok, M. Durik, and D. Tunega. Zeitschrift fur Kristallographie 215 (4):254-259, 2000.
  116. I. D. H. Oswald, D. R. Allan, G. M. Day, W. D. S. Motherwell, and S. Parsons. Crystal Growth & Design 5 (3):1055-1071, 2005.
  117. A. Dey, M. T. Kirchner, V. R. Vangala, G. R. Desiraju, R. Mondal, J. A. K. Howard, J. Am. Chem. Soc., 2005, 127, 10545-10559.
  118. Gervais, C.; Coquerel, G. Simple Model Designed to Generate New Crystal Structures Derived From a Mother Phase; Application to Molecular Compounds. Acta Crystallographica Section B-Structural Science 2002, 58, 662-672.
  119. Barnett, S. A.; Broder, C. K.; Shankland, K.; David, W. I. F.; Ibberson, R. M.; Tocher, D. A. Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene, Acta Crystallographica Section B-Structural Science 2006, 62 287-295.
  120. Day, G. M.; Trask, A. V.; Motherwell, W. D. S.; Jones, W. Investigating the Latent Polymorphism of Maleic Acid. Chemical Communications 2006, 54-56.
  121. Arslantas, A.; Ermler, W. C.; Yazici, R.; Kalyon, D. M. Study of Polymorph Prediction for L-Ascorbic Acid. International Journal of Molecular Sciences 2005, 6, 291-302.
    Arslantas, A.; Ermler, W. C.; Yazici, R.; Kalyon, D. M. Study of Polymorph Prediction for L-Ascorbic Acid (Vol 6, Pg 291, 2005). International Journal of Molecular Sciences 2006, 7, 97.
  122. Della Valle, R. G.; Venuti, E.; Brillante, A.; Girlando, A. Inherent Structures of Crystalline Tetracene, Journal of Physical Chemistry A 2006, 110 10858-10862.
  123. Dzyabchenko, A. V.; DYachkov, P. N.; Agafonov, V. N.Potential-Energy Surface and Orientational Disorder in Solid Fullerene C-60 Russian Chemical Bulletin 1995, 44, 1408-1411.
  124. Huttner, D.; Breu, J.Chiral recognition among tris(diimine)-metal complexes. 9. Crystal structure prediction for the chiral molecular salt [Ru(bpy)(3)](PF6)(2) Zeitschrift fur Anorganische und Allgemeine Chemie 2004, 630, 2527-2531.
  125. Roy, S.; Banerjee, R.; Nangia, A.; Kruger, G. J.Conformational, concomitant polymorphs of 4,4-diphenyl-2,5-cyclohexadienone: Conformation and lattice energy compensation in the kinetic and thermodynamic forms Chemistry-A European Journal 2006, 12, 3777-3788.
  126. Cabeza, A. J. C.; Day, G. M.; Motherwell, W. D. S.; Jones, W.Amide pyramidalization in carbamazepine: A flexibility problem in crystal structure prediction? Crystal Growth & Design 2006, 6, 1858-1866.
  127. Nowell, H.; Price, S. L.Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam Acta Crystallographica Section B-Structural Science 2005, 61, 558-568.
  128. Karamertzanis, P. G.; Pantelides, C. C. Ab initio crystal structure prediction. II. Flexible molecules. Molecular Physics 2007, in press.
  129. Cabeza, A. J. C.; Day, G. M.; Motherwell, W. D. S.; Jones, W. Prediction and Observation of Isostructurality Induced by Solvent Incorporation in Multicomponent Crystals. Journal of the American Chemical Society 2006, 128, 14466-14467.
  130. Day, G. M.; van de Streek, J.; Bonnet, A.; Burley, J. C.; Jones, W.; Motherwell, W. D. S. Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs. Crystal Growth & Design 2006, 6, 2301-2307.
  131. Day, G. M.; Motherwell, W. D. S. An Experiment in Crystal Structure Prediction by Popular Vote. Crystal Growth & Design 2006, 6, 1985-1990.
  132. Karamertzanis, P. G.; Price, S. L. Challenges of crystal structure prediction of diastereomeric salt pairs. Journal of Physical Chemistry B 2005, 109, 17134-17150.

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