Multifidelity Methods for Design of Transition MetalComplexes
The rational design of materials with tightly controlled properties is crucial to addressing future challenges in energy, electronics and catalysis. While improvements in computing power have made simulation with density functional theory (DFT) an essential tool in screening new materials, it remain...
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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/1721.1/157725 |