Learning to Model Atoms Across Scales
The understanding of atoms and how they interact forms the foundation of modern natural science, as well as material and drug discovery efforts. Computational chemistry methods such as density functional theory and molecular dynamics simulation can offer an unparalleled spatiotemporal resolution for...
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| Format: | Thesis |
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Massachusetts Institute of Technology
2024
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| Online Access: | https://hdl.handle.net/1721.1/156328 |