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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Bibliographic Details
Main Authors: Jianjun Wang, Mohammad Mahdi Molla Jafari
Format: Article
Language:English
Published: Wiley 2022-01-01
Series:International Journal of Chemical Engineering
Online Access:http://dx.doi.org/10.1155/2022/8264297
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