On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach
Materials discovery is usually done using high-throughput computational screening. The use of costly and complex direct density functional theory (DFT) simulation methods has been commonly used to determine subtle trends in spin-state ordering and inorganic bonding of inorganic materials and, in gen...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2022-01-01
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| Series: | International Journal of Chemical Engineering |
| Online Access: | http://dx.doi.org/10.1155/2022/8264297 |
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