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Ab initioresults obtained for the 2D-MoS2doped with 3d-series transition metals are presented to demonstrate the validity and applicability of the proposed computational schemes for obtainingJeffsp-d. The proposed methods can be utilized as useful tools in the search of new materials for spintronics and valleytronics applications.The U.S. EPA CompTox Chemicals Dashboard is a freely available web-based application providing access to chemistry, toxicity, and exposure data for ~900,000 chemicals. Data, search functionality, and predictio