Abstract
Computational methods are now used widely and successfully in modelling and predicting the structure of matter at the atomic level. This article describes their development over the last five decades and surveys the current status of their application to both inorganic and organic solids and nano-structures. We show how the methods have acquired a powerful predictive capacity, especially when used in conjunction with the experimental diffraction techniques pioneered by the Braggs.
Get full access to this article
View all access options for this article.
References
1.Al-Sunaidi AA, AA Sokol, CRA Catlow et al. 2008. Structures of zinc oxide nanoclusters: as found by revolutionary algorithm techniques. Journal of Physical Chemistry C 112: 18860–75.
2.Catlow, C.R.A., J.M. Thomas, S.C. Parker, et al. 1982. Simulating silicate structures and the structural chemistry of pyroxenoids. Nature 295: 658–62.
3.Catlow C.R.A., and G.D. Price. 1990. Computer modelling of solid-state inorganic materials. Nature 347: 243–48.
4.Catlow C.R.A., S.T. Bromley, S. Hamad, et al. 2010. Modelling nano-clusters and nucleation. Physical Chemistry Chemical Physics 12: 786–811.
5.Catlow C.R.A. 2013. Inorganic materials: intuition weaved into computation. Nature Chemistry 5: 648–9.
6.Dyer, Matthew S. Collins, D. Hodgeman. 2013. Computationally assisted identification of functional inorganic materials. Science 340: 847–52.
7.Foster M.D., A. Simperler, R.G. Bell, et al. 2004. Chemically feasible hypothetical crystalline networks. Nature Materials 3: 234–8.
8.Greaves G.N., A. Fontaine, P. Lagarde, et al. 1981. Local structure of silicate glasses. Nature 293: 611–16.
9.Hamad S., C. Moon, C.R.A. Catlow, et al. 2006. Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations. Journal Of Physical Chemistry B 110: 3323–9.
10.Hulme, A.T., S.L. Price, and D.A. Tocher. 2005. A new polymorph of 5-fluorouracil found following computational crystal structure predictions. J. Am. Chem. Soc. 127: 1116–7.
11.Jansen, M., and J.C. Schön. 1998. Structure candidates for the alkali metal nitrides. Z. Anorg. Allg. Chem 624: 533–40.
12.Lewis D.W., D.J. Willock, and C.R.A. Catlow. 1996. De novo design of structure-directing agents for the synthesis of microporous solids. Nature 382: 604–6.
13.Lewis D.W., G. Sankar, J.K. Wyles, et al. 1997. Synthesis of a small-pore microporous material using a computationally designed template. Angewandte Chemie-International Edition 36: 2675–7.
14.Maddox J. 1998. Crystals from first principles. Nature, 335: 201.
15.Mellot-Draznieks, C., S. Girard, and G.R. Férey. 2002. Novel inorganic frameworks constructed from double-four-ring (D4R) units: Computational design, structures, and lattice energies of silicate, aluminophosphate, and gallophosphate candidates. J. Am. Chem. Soc. 124: 15326–35.
16.Sanders M.J., C.R.A. Catlow, and J.V. Smith. 1984. Crystal energy calculations for strontium ions in zeolite A. J. Phys. Chem. 88: 2796–7.
17.Smith, J.V. 1977. Enumeration of 4-connected 3-dimensional nets and classification of framework silicates. 1. Perpendicular linkage from simple hexagonal net. Am. Mineral. 62: 703–9.
18.Vessal, B., G.N. Greaves, P.T. Marten, et al. 1992. Cation microsegration and ionic mobility in mixed alkali glasses. Nature 356: 504–6.
19.Wells, A.F. 1954. The geometrical basis of crystal chemistry. 1–4. Acta Crystallogr. 7: 535–54; 842–53.
20.Woodley S.M., C.R.A. Catlow, P.D. Battle, et al. 2004. The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach. Chemical Communications 1: 22–3.
21.Woodley S.M., and R. Catlow. 2008. Crystal structure prediction from first principles. Nature Materials 7: 937–46.