000230555 001__ 230555
000230555 005__ 20180913064448.0
000230555 0247_ $$2doi$$a10.1038/natrevmats.2017.37
000230555 022__ $$a2058-8437
000230555 02470 $$2ISI$$a000407547600009
000230555 037__ $$aARTICLE
000230555 245__ $$aComputational development of the nanoporous materials genome
000230555 260__ $$aLondon$$bNature Publishing Group$$c2017
000230555 269__ $$a2017
000230555 300__ $$a15
000230555 336__ $$aReviews
000230555 520__ $$aThere is currently a push towards big data and data mining in materials research to accelerate discovery. Zeolites, metal-organic frameworks and other related crystalline porous materials are not immune to this phenomenon, as evidenced by the proliferation of porous structure databases and computational gas-adsorption screening studies over the past decade. The endeavour to identify the best materials for various gas separation and storage applications has led not only to thousands of synthesized structures, but also to the development of algorithms for building hypothetical materials. The materials databases assembled with these algorithms contain a much wider range of complex pore structures than have been synthesized, with the reasoning being that we have discovered only a small fraction of realizable structures and expanding upon these will accelerate rational design. In this Review, we highlight the methods developed to build these databases, and some of the important outcomes from large-scale computational screening studies.
000230555 700__ $$0249537$$aBoyd, Peter G.$$g263518$$uEPFL, Inst Sci & Ingn Chim, Lab Mol Simulat, Rue Ind 17, CH-1951 Sion Valais, Switzerland
000230555 700__ $$0248882$$aLee, Yongjin$$g253836$$uEPFL, Inst Sci & Ingn Chim, Lab Mol Simulat, Rue Ind 17, CH-1951 Sion Valais, Switzerland
000230555 700__ $$0248290$$aSmit, Berend$$g242254$$uEPFL, Inst Sci & Ingn Chim, Lab Mol Simulat, Rue Ind 17, CH-1951 Sion Valais, Switzerland
000230555 773__ $$j2$$k8$$q17037$$tNature Reviews Materials
000230555 8564_ $$s13286163$$uhttps://infoscience.epfl.ch/record/230555/files/boy171_Manuscript_Rev1.pdf$$yPreprint$$zPreprint
000230555 909C0 $$0252509$$pLSMO$$xU12939
000230555 909CO $$ooai:infoscience.tind.io:230555$$preview$$pSB
000230555 917Z8 $$x242254
000230555 937__ $$aEPFL-REVIEW-230555
000230555 973__ $$aEPFL$$rREVIEWED$$sPUBLISHED
000230555 980__ $$aREVIEW