ArticleJournal of molecular modeling2025
Theoretical prediction of disulfide defects (S
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextDefects have a noticeable influence on many properties of two-dimensional materials. The controlled formation of defects can be used for fine-tuning the electronic and chemical properties of transition metal dichalcogenide monolayers. The formation of a new type of displacement defect on the molybdenum disulfide (MoS
methodsThe PBEsol density functional in the BAND2017 and VASP software packages was used for structural relaxation and NEB pathway calculations for the MoS
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