ArticleJournal of molecular modeling2024
New global minimum conformers for the Pt
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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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.
The trial behind it
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Who cites it
2 citing papers in PubMed.
- Size-dependent superhalogenicity and ring currents of tantalum doped platinum clusters TaPtRSC advances · 2026Article
- Platinum clusters PtRSC advances · 2025Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
contextThe study of platinum (Pt) clusters and nanoparticles is essential due to their extensive range of potential technological applications, particularly in catalysis. The electronic properties that yield optimal catalytic performance at the nanoscale are significantly influenced by the size and structure of Pt clusters. This research aimed to identify the lowest-energy conformers for Pt
methodsAn equivariant graph neural network interatomic potential (NequIP) within the Atomic Simulation Environment suite (ASE) was used to provide initial geometries of the aggregates under study. DFT calculations were performed with the ORCA 5 package, using functional approximations that included Generalized Gradient Approximation (PBE), meta-GGA (TPSS, M06-L), hybrid (PBE0, PBEh), meta-GGA hybrid (TPSSh), and range-separated hybrid (
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Registered trials
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