Accurate formation enthalpies of solids using reaction networks
Abstract Crystalline solids play a fundamental role in a host of materials and technologies, ranging from pharmaceuticals to renewable energy. The thermodynamic properties of these solids are crucial determinants of their stability and therefore their behavior. The advent of large density functional...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-10-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-024-01404-5 |