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References
- ↑ G. R. Desiraju (2002). "Cryptic crystallography". Nature Materials . 1 (2): 77–79. doi:10.1038/nmat726. PMID 12618812. S2CID 6056119.
- ↑ S. M. Woodley, R. Catlow; Catlow (2008). "Crystal structure prediction from first principles". Nature Materials . 7 (12): 937–946. Bibcode:2008NatMa...7..937W. doi:10.1038/nmat2321. PMID 19029928.
- ↑ L. Pauling (1929). "The principles determining the structure of complex ionic crystals". Journal of the American Chemical Society . 51 (4): 1010–1026. doi:10.1021/ja01379a006.
- ↑ Martonak R., Laio A., Parrinello M. (2003). "Predicting crystal structures: The Parrinello-Rahman method revisited". Physical Review Letters . 90 (3): 75502. arXiv: cond-mat/0211551 . Bibcode:2003PhRvL..90g5503M. doi:10.1103/physrevlett.90.075503. PMID 12633242. S2CID 25238210.
{{cite journal}}: CS1 maint: multiple names: authors list (link) - ↑ Martonak R., Donadio D., Oganov A. R., Parrinello M.; Donadio; Oganov; Parrinello (2006). "Crystal structure transformations in SiO2 from classical and ab initio metadynamics". Nature Materials. 5 (8): 623–626. Bibcode:2006NatMa...5..623M. doi:10.1038/nmat1696. PMID 16845414. S2CID 30791206.
{{cite journal}}: CS1 maint: multiple names: authors list (link) - ↑ Oganov, A. R.; Glass, C. W. (2006). "Crystal structure prediction using ab initio evolutionary techniques: principles and applications". Journal of Chemical Physics . 124 (24): 244704. arXiv: 0911.3186 . Bibcode:2006JChPh.124x4704O. doi:10.1063/1.2210932. PMID 16821993. S2CID 9688132.
- ↑ Pickard, C. J.; Needs, R. J. (2006). "High-Pressure Phases of Silane". Physical Review Letters . 97 (4): 045504. arXiv: cond-mat/0604454 . Bibcode:2006PhRvL..97d5504P. doi:10.1103/PhysRevLett.97.045504. PMID 16907590. S2CID 36278251.
- ↑ Price, Sarah L. (2014-03-10). "Predicting crystal structures of organic compounds". Chemical Society Reviews. 43 (7): 2098–2111. doi: 10.1039/C3CS60279F . ISSN 1460-4744. PMID 24263977.
- ↑ Stone, Anthony (2013). The Theory of Intermolecular Forces. Oxford University Press.
- ↑ Nyman, Jonas; Day, Graeme M. (2015). "Static and lattice vibrational energy differences between polymorphs". CrystEngComm. 17 (28): 5154–5165. doi: 10.1039/C5CE00045A .
- ↑ K. Sanderson (2007). "Model predicts structure of crystals". Nature . 450 (7171): 771. Bibcode:2007Natur.450..771S. doi: 10.1038/450771a . PMID 18063962.
- ↑ Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; Boerrigter, Stephan X. M.; Tan, Jeffrey S.; Della Valle, Raffaele G.; Venuti, Elisabetta; Jose, Jovan; Gadre, Shridhar R.; Desiraju, Gautam R.; Thakur, Tejender S.; Van Eijck, Bouke P.; Facelli, Julio C.; Bazterra, Victor E.; Ferraro, Marta B.; Hofmann, Detlef W. M.; Neumann, Marcus A.; Leusen, Frank J. J.; Kendrick, John; Price, Sarah L.; Misquitta, Alston J.; Karamertzanis, Panagiotis G.; Welch, Gareth W. A.; Scheraga, Harold A.; Arnautova, Yelena A.; Schmidt, Martin U.; Van De Streek, Jacco; et al. (2009). "Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test" (PDF). Acta Crystallographica B . 65 (Pt 2): 107–125. doi: 10.1107/S0108768109004066 . PMID 19299868.
- ↑ M. A. Neumann, F. J. J. Leusen, J. Kendrick; Leusen; Kendrick (2008). "A Major Advance in Crystal Structure Prediction". Angewandte Chemie International Edition . 47 (13): 2427–2430. arXiv: 1506.05421 . doi:10.1002/anie.200704247. PMID 18288660.
{{cite journal}}: CS1 maint: multiple names: authors list (link) - ↑ Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.; Bhattacharya, Saswata; Boese, A. Daniel; Brandenburg, Jan Gerit; Bygrave, Peter J.; Bylsma, Rita; Campbell, Josh E.; Car, Roberto; Case, David H.; Chadha, Renu; Cole, Jason C.; Cosburn, Katherine; Cuppen, Herma M.; Curtis, Farren; Day, Graeme M.; DiStasio, Robert A.; Dzyabchenko, Alexander; Van Eijck, Bouke P.; Elking, Dennis M.; Van Den Ende, Joost A.; Facelli, Julio C.; Ferraro, Marta B.; Fusti-Molnar, Laszlo; Gatsiou, Christina Anna; Gee, Thomas S.; De Gelder, Rene; Ghiringhelli, Luca M.; et al. (2016). "Report on the sixth blind test of organic crystal structure prediction methods". Acta Crystallographica B . 72 (4): 439–459. doi:10.1107/S2052520616007447. PMC 4971545 . PMID 27484368.
- ↑ Dybeck, Eric C.; Abraham, Nathan S.; Schieber, Natalie P.; Shirts, Michael R. (2017). "Capturing Entropic Contributions to Temperature-Mediated Polymorphic Transformations Through Molecular Modeling". Journal of Chemical Theory and Computation . 17 (4): 1775–1787. doi:10.1021/acs.cgd.6b01762.