DesDesigning in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry
Recent transformative advances in computing power and algorithms have made computational chemistry central to the discovery and design of new molecules and materials. First-principles simulations are increasingly accurate and applicable to large systems with the speed needed for high-throughput comp...
| Main Authors: | , , , , , , |
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| Other Authors: | , , |
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society (ACS),
2021-04-27T20:54:53Z.
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| Subjects: | |
| Online Access: | Get fulltext |