Role of structure prediction in materials discovery and design
Materials informatics owes much to bioinformatics and the Materials Genome Initiative has been inspired by the Human Genome Project. But there is more to bioinformatics than genomes, and the same is true for materials informatics. Here we describe the rapidly expanding role of searching for structur...
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| Lingua: | inglese |
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American Institute of Physics
2019
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| Accesso online: | https://demo7.dspace.org/handle/123456789/455 |
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| _version_ | 1860822454947020800 |
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| author | Needs, Richard Pickard, Christopher |
| author2 | Chemistry |
| author_browse | Chemistry Needs, Richard Pickard, Christopher |
| author_facet | Chemistry Needs, Richard Pickard, Christopher |
| author_sort | Needs, Richard |
| collection | DSpace |
| description | Materials informatics owes much to bioinformatics and the Materials Genome Initiative has been inspired by the Human Genome Project. But there is more to bioinformatics than genomes, and the same is true for materials informatics. Here we describe the rapidly expanding role of searching for structures of materials using first-principles electronic-structure methods. Structure searching has played an important part in unraveling structures of dense hydrogen and in identifying the record-high-temperature superconducting component in hydrogen sulfide at high pressures. We suggest that first-principles structure searching has already demonstrated its ability to determine structures of a wide range of materials and that it will play a central and increasing part in materials discovery and design. |
| id | oai:localhost:123456789-455 |
| institution | DSPACE.FCHPT |
| language | English |
| publishDate | 2019 |
| publishDateRange | 2019 |
| publishDateSort | 2019 |
| publisher | American Institute of Physics |
| publisherStr | American Institute of Physics |
| record_format | dspace |
| spelling | oai:localhost:123456789-4552021-04-07T16:30:12Z Role of structure prediction in materials discovery and design Needs, Richard Pickard, Christopher Chemistry Law Materials informatics owes much to bioinformatics and the Materials Genome Initiative has been inspired by the Human Genome Project. But there is more to bioinformatics than genomes, and the same is true for materials informatics. Here we describe the rapidly expanding role of searching for structures of materials using first-principles electronic-structure methods. Structure searching has played an important part in unraveling structures of dense hydrogen and in identifying the record-high-temperature superconducting component in hydrogen sulfide at high pressures. We suggest that first-principles structure searching has already demonstrated its ability to determine structures of a wide range of materials and that it will play a central and increasing part in materials discovery and design. 2019-04-26T08:57:09Z 2019-04-26T08:57:09Z 13/05/16 https://demo7.dspace.org/handle/123456789/455 en American Institute of Physics |
| spellingShingle | Needs, Richard Pickard, Christopher Role of structure prediction in materials discovery and design |
| title | Role of structure prediction in materials discovery and design |
| title_full | Role of structure prediction in materials discovery and design |
| title_fullStr | Role of structure prediction in materials discovery and design |
| title_full_unstemmed | Role of structure prediction in materials discovery and design |
| title_short | Role of structure prediction in materials discovery and design |
| title_sort | role of structure prediction in materials discovery and design |
| url | https://demo7.dspace.org/handle/123456789/455 |
| work_keys_str_mv | AT needsrichard roleofstructurepredictioninmaterialsdiscoveryanddesign AT pickardchristopher roleofstructurepredictioninmaterialsdiscoveryanddesign |