Computationally Assisted Identification of Functional Inorganic Materials-Reference-Cited by-同舟云学术

Computationally Assisted Identification of Functional Inorganic Materials

Published:2013-05-17 Issue:6134 Volume:340 Page:847-852
ISSN:0036-8075
Container-title:Science
language:en
Short-container-title:Science

Author:

Dyer Matthew S.¹,Collins Christopher¹,Hodgeman Darren¹,Chater Philip A.¹,Demont Antoine¹,Romani Simon²,Sayers Ruth¹,Thomas Michael F.³,Claridge John B.¹,Darling George R.¹,Rosseinsky Matthew J.¹

Affiliation:

1. Department of Chemistry, University of Liverpool, Crown Street, Liverpool L69 7ZD, UK.

2. Centre for Materials and Structures, School of Engineering, The Quadrangle, University of Liverpool, Brownlow Hill, Liverpool L69 3GH, UK.

3. Department of Physics, University of Liverpool, Liverpool L69 7ZE, UK.

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.

Publisher

American Association for the Advancement of Science (AAAS)

Subject

Multidisciplinary

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