ArticleJournal of molecular modeling2025
Theoretical study on the structures and properties of neutral and anionic molecular clusters Y
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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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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4 authors.
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Abstract
contextTransition metal (TM) doped sulfur clusters, because of their novel physicochemical properties, have significant applications in fields such as new energy and nanomaterials, and have thus received widespread attention from scientists. Theoretical studies on the structures and properties of TM doped sulfur clusters are essential for designing novel nanomaterials. Therefore, we deeply studied the ground state structures, evolutionary patterns, electronic and optical properties of molecular clusters Y
methodsThe ground state structures were studied using global search Artificial Bee Colony (ABC) algorithm combined with density functional theory (DFT) and implemented in Gaussian 09 software package. The photoelectron spectra as well as Infrared and Raman spectra were simulated using Multiwfn and Gaussian View software, respectively. The adaptive natural density partitioning (AdNDP) analysis was performed on the most stable configuration Y
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