DOI: 10.1126/science.1226558. Computationally Assisted Identification of Functional Inorganic Materials

Computationally Assisted Identification of Functional Inorganic Materials

10.1126/science.1226558

Crossref journal-article

American Association for the Advancement of Science (AAAS)

Science (221)

Abstract

Modules of Desire Using computational methods to design materials with specific properties has found some limited success. Dyer et al. (p. 847 , published online 11 April) have devised a method, based on extended module materials assembly, that combines chemical intuition and ab initio calculations starting from fragments or modules of structure types that show the desired functionality. The method was tested by identifying materials suitable for a solid oxide fuel cell cathode.

Bibliography

Dyer, M. S., Collins, C., Hodgeman, D., Chater, P. A., Demont, A., Romani, S., Sayers, R., Thomas, M. F., Claridge, J. B., Darling, G. R., & Rosseinsky, M. J. (2013). Computationally Assisted Identification of Functional Inorganic Materials. Science, 340(6134), 847â852.

Authors 11

Matthew S. Dyer (first)
Christopher Collins (additional)
Darren Hodgeman (additional)
Philip A. Chater (additional)
Antoine Demont (additional)
Simon Romani (additional)
Ruth Sayers (additional)
Michael F. Thomas (additional)
John B. Claridge (additional)
George R. Darling (additional)
Matthew J. Rosseinsky (additional)

References 52 Referenced 64

10.1002/anie.201101530
10.1107/S010876818400197X
10.1103/PhysRevLett.90.075503
10.1002/anie.200704247
10.2138/rmg.2010.71.13
10.1006/jssc.1997.7688
10.1039/a901227c
10.1038/23210
10.1107/S0021889805002384
10.1038/nmat1691
10.1021/ja9105623
10.1002/1521-3773(20000703)39:13<2270::AID-ANIE2270>3.0.CO;2-A
10.1103/PhysRevB.86.014109
10.1103/PhysRevLett.100.186403
10.1107/S0108767389008834
Thompson J. B., Biopyriboles and polysomatic series. Am. Mineral. 63, 239 (1978). / Am. Mineral. / Biopyriboles and polysomatic series by Thompson J. B. (1978)
Gladishevskii E. I., Zalutskii I. I., Tivanchuk G. T., Symmetry of superstructures in the series gold-copper-titanium-aluminum (AuCu3-TiAl3).. Visn. L'viv. Univ. Ser. Khim. 14, 9 (1972). / Visn. L'viv. Univ. Ser. Khim. / Symmetry of superstructures in the series gold-copper-titanium-aluminum (AuCu3-TiAl3). by Gladishevskii E. I. (1972)
10.1107/S0365110X66001208
G. Ferraris E. Makovicky S. Merlino Crystallography of Modular Materials (Oxford Univ. Press Oxford 2004).
10.1524/zkri.218.3.210.20747
R. H. Mitchell Perovskites: Ancient and Modern (Almaz Thunder Bay Canada 2002).
10.1039/jm9950500543
10.1107/S0108768107038104
10.1007/s10854-009-9923-2
10.1021/cm102475n
10.1016/0022-4596(90)90322-O
10.1080/01418610008212083
10.1016/j.ssi.2007.11.031
10.1016/j.jpowsour.2007.12.051
10.1016/S0167-2738(99)00108-3
J. Smit H. P. J. Wijn Eds. Ferrites (Wiley New York 1959).
10.1080/0892702031000104887
10.1103/PhysRev.112.90
10.1039/b002168g
10.1103/PhysRevB.38.11304
10.1039/jm9940400831
10.1039/b418567f
10.1021/jp710463x
10.1103/PhysRevB.54.11169
10.1103/PhysRevLett.77.3865
10.1103/PhysRevB.59.1758
10.1103/PhysRevB.57.1505
10.1103/PhysRevB.73.195107
10.1103/PhysRevB.80.224101
A. C. Larson R. B. Von Dreele "General Structure Analysis System (GSAS) " Los Alamos National Laboratory Report LAUR 86–748 (Los Alamos National Laboratory Los Alamos NM 2000).
Stokes H. T. Campbell B. J. Hatch D. M. FINDSYM (2007) stokes.byu.edu/isotropy.html.
10.1107/S0021889808012016
Kevorkov A. M., et al.., Y2O3 Single-crystals - growth, structure, and photoinduced effects. Kristallografiya 40, 28 (1995). / Kristallografiya / Y2O3 Single-crystals - growth, structure, and photoinduced effects by Kevorkov A. M. (1995)
10.1107/S0021889898006001
10.1016/S0921-4526(99)01722-6
C. T. Koch thesis Arizona State University Tempe AZ (2002).
10.1039/b002951n

Dates

Type	When
Created	12 years, 4 months ago (April 11, 2013, 11:50 p.m.)
Deposited	1 year, 7 months ago (Jan. 10, 2024, 9:46 a.m.)
Indexed	1 month ago (July 28, 2025, 6 p.m.)
Issued	12 years, 3 months ago (May 17, 2013)
Published	12 years, 3 months ago (May 17, 2013)
Published Print	12 years, 3 months ago (May 17, 2013)

Funders 0

None

BibTeX

@article{Dyer_2013, title={Computationally Assisted Identification of Functional Inorganic Materials}, volume={340}, ISSN={1095-9203}, url={http://dx.doi.org/10.1126/science.1226558}, DOI={10.1126/science.1226558}, number={6134}, journal={Science}, publisher={American Association for the Advancement of Science (AAAS)}, author={Dyer, Matthew S. and Collins, Christopher and Hodgeman, Darren and Chater, Philip A. and Demont, Antoine and Romani, Simon and Sayers, Ruth and Thomas, Michael F. and Claridge, John B. and Darling, George R. and Rosseinsky, Matthew J.}, year={2013}, month=may, pages={847–852} }

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