The role of computational results databases in accelerating the discovery of catalysts

被引：65

作者：

Bo, Carles ^{[1
,2
]}

Maseras, Feliu ^{[1
,3
]}

Lopez, Nuria ^{[1
]}

机构：

[1] Barcelona Inst Sci & Technol, Inst Chem Res Catalonia, Tarragona, Spain

[2] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, Tarragona, Spain

[3] Univ Autonoma Barcelona, Dept Quim, Bellaterra, Spain

来源：

NATURE CATALYSIS | 2018年 / 1卷 / 11期

关键词：

NEURAL-NETWORKS; DATA FORMATS; CHEMISTRY; SCIENCE; PLATFORM; WEB;

D O I：

10.1038/s41929-018-0176-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Databases of computational results hold high promise for accelerating catalysis research. Still, many challenges remain and consensus on facets such as metadata, reliability and curation is crucial to transform the hype into an attractive technology.

引用

页码：809 / 810

页数：2

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