Registro:

Referencias:

• Threlfall, T.L., Analysis of Organic Polymorphs A Review (1995) Analyst, 120, p. 2435
• Dunitz, J. D.; Bernstein, J. Disapparing Polymorphs. Acc. Chem. Res. 1995, 28, 193; Erk, P., Hengelsberg, H., Haddow, M.F., Gelder, R.V., The Innovative Momentum of Crystal Engineering (2004) CrystEngComm, 6, p. 474
• Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Valle, R. G. D.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; Eijck, B. P. v.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P. A Third Blind Test of Crystal Structure Prediction. Acta Crystallogr., Sect. B 2005, 61, 511; Motherwell, W.D.S., Ammon, H.L., Dunitz, J.D., Dzyabchenko, A., Erk, P., Gavezzotti, A., Hofmann, D.W.M., Williams, D.E., Crystal Structure Prediction of Small Organic Molecules: A Second Blind Test (2002) Acta Crystallogr., Sect. B, 58, p. 647
• Lommerse, J. P. M.; Motherwell, W. D. S.; Ammon, H. L.; Dunitz, J. D.; Gavezzotti, A.; Hofmann, D. W. M.; Leusen, F. J. J.; Mooij, W. T. M.; Price, S. L.; Schweizer, B.; Schmidt, M. U.; Eijck, B. P. v.; Verwer, P.; Williams, D. E. A Test of Crystal Structure Prediction of Small Organic Molecules. Acta allogr., Sect. B 2000, 56, 697; Bazterra, V.E., Ferraro, M.B., Facelli, J.C., Modified Genetic Algorithm to Model Crystal Structures. I. Benzene, Naphthalene and Anthracene (2002) J. Chem. Phys, 116, p. 5984
• Bazterra, V.E., Ferraro, M.B., Facelli, J.C., Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation (2004) Int. J. Quantum Chem, 96, p. 312
• Gdanitz, R.J., Initio, A., Prediction of Possible Molecular Crystal Structures (1997) Theoretical Aspects and Computer Modeling of the Molecular Solid State, p. 185. , Gavezzotti, A, Ed, John Wiley and Sons: New York
• Gavezzotti, A., Ten Years of Experience in Polymorph Prediction: What Next? (2002) CrystEngComm, 4, p. 343
• Gavezzotti, A., Are Crystals Structures Predictable? (1994) Acc. Chem. Res, 27, p. 309
• Day, G.M., Chisholm, J., Shan, N., Motherwell, W.D.S., Jones, W., An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures (2004) Cryst. Growth Des, 4, p. 1327
• Apostolakis, J., Hofmann, D.W.M., Lengauer, T., Derivation of a Scoring Function for Crystal Structure Prediction (2001) Acta Crystallogr., Sect. A, 57, p. 442
• Dzyabchenko, A., Method of, V., Crystal-Structure Similarity Searching (1994) Acta Crystallogr., Sect. B, 50, p. 414
• Chisholm, J.A., Motherwell, W.D.S., COMPACK: A Program for Identifying Crystal Structure Similarity Using Distances (2005) J. Appl. Crystallogr, 38, p. 228
• (2005) PLATON, A Multipurpose Crystallographic Tool, , Utrecht University: Utrecht, The Netherlands
• (1997) Cerius2, , Accelrys: San Diego, CA
• Golberg, D.E., (1989) Genetic Algorithms in Search, Optimization and Machine Learning, , Addison-Wesley: New York
• Niesse, J.A., Mayne, H.R., Global Optimization of Atomic and Molecular Clusters Using the Space-Fixed Modified Genetic Algorithm Method (1997) J. Comput. Chem, 18, p. 1233
• White, R.P., Niesse, J.A., Mayne, H.R., A Study of Genetic Algorithm Approaches to Global Geometry Optimization of Aromatic Hydrocarbon Microclusters (1998) J. Chem. Phys, 108, p. 2208
• Brooks, B.R., Bruccoleri, R.E., Olafson, B.D., States, D.J., Swaminathan, S., Karplus, M., CHARMM: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations (1983) J. Comput. Chem, 4, p. 187
• MacKerell, A. D.; Brooks, J., B.; Brooks, C. L., III; Nilsson, L.; Roux, B.; Won, Y.; Karplus, M. CHARMM: The Energy Function and Its Parameterization with an Overview of the Program. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Schreiner, P. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P., Schaefer, H. F., III, Ed.; John Wiley & Sons: Chichester, U. K., 1998; p 271; Bazterra, V. E.; Cuma, M.; Ferraro, M. B.; Facelli, J. C. A General Framework to Understand Parallel Performance in Heterogeneous Clusters: Analysis of a New Adaptive Parallel Genetic Algorithm. J. Parallel Distrib. Comput. 2005, 65, 48; GNU, B.A.S.H., http://www.gnu.org/software/bash, accessed Oct 3, 2006; http://www-unix.mcs.anl.gov/mpi/mpich, MPICH, accessed Oct 3, 2006; Wall, M., (2006) GAlib, , http://lancet.mit.edu/ga, accessed Oct 10
• (2006) Xerces-C, , http://xml.apache.org/xerces-c, The Apache Project: Parser, accessed Oct 3
• W3C Extensible Markup Language (XML), , http://www.w3.org/XML, accessed Oct 3, 2006
• Wang, J. Antechamber, http://amber.scripps.edu/antechamber/antechamber. html (accessed Oct 3, 2006); Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., Case, D.A., Development and Testing of a General Amber Force Field (2004) J. Comput. Chem, 25, p. 1157
• Bayly, C. I.; Cieplak, P.; Cornell, W.; Kollman, P. A. A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Deriving Atomic Charges: The RESP Model. J. Phys. Chem. 1993, 97, 10269; Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Kiene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keit; Gelder, R. d.; Wehrens, R.; Hageman, J. A. A Generalized Expression for the Similarity of Spectra: Application to Powder Diffraction Pattern Classification. J. Comput. Chem. 2001, 22, 273; Karfunkel, H.R., Rohde, B., Leusen, F.J.J., Gdanitz, R.J., Rihs, G., Continuous Similarity Measure between Non-overlapping X-ray Powder Diagrams of Different Crystal Modifications (1993) J. Comput. Chem, 14, p. 1125
• Kabsch, W.A., Solution for the Best Rotation to Relate Two Sets of Vectors (1976) Acta Crystallogr., Sect. A, 32, p. 922
• Kabsch, W.A., Discussion of the Solution for the Best Rotation to Relate Two Sets of Vectors (1978) Acta Crystallogr., Sect. A, 34, p. 827
• Python Programming Language, , http://www.python.org, accessed Oct 3, 2006
• Computational Crystallography Toolbox CCTBX, , http://cctbx.sourceforge. net, accessed Oct 3, 2006
• Fielding, R.T.R., http://www.ics.uci.edu/∼fielding/pubs/ dissertation/top.htm, accessed Oct 3, 2006; Django, , http://www.djangoproject.com, accessed Oct 3, 2006
• W3C: HTTP. http://www.w3.org/Protocols/ (accessed Oct 3, 2006); Arches Metacluster, , http://www.chpc.utah.edu/docs/manuals/user_guides/ arches, accessed Oct 3, 2006
• NCSA TeraGrid IA-64 Linux Cluster, , http://www.ncsa.uiuc.edu/Userlnfo/ Resources/Hardware/TGIA64LinuxCluster, accessed Oct 3, 2006
• Eijck, B. P. v.; Mooij, W. T. M.; Kroon, J. Ab Initio Crystal Structure Predictions for Flexible Hydrogen-Bonded Molecules. Part II. Accurate Energy Minimization. J. Comput. Chem. 2001, 22, 805; Ouvrard, C., Price, S.L., Toward Crystal Structure Prediction for Conformationally Flexible Molecules: The Headaches Illustrated by Aspirin (2004) Cryst. Growth Des, 4, p. 1119

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