Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning

[Image: see text] Computational modeling of atmospheric molecular clusters requires a comprehensive understanding of their complex configurational spaces, interaction patterns, stabilities against fragmentation, and even dynamic behaviors. To address these needs, we introduce the Jammy Key framework...

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Detalles Bibliográficos
Autores principales: Kubečka, Jakub, Besel, Vitus, Neefjes, Ivo, Knattrup, Yosef, Kurtén, Theo, Vehkamäki, Hanna, Elm, Jonas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688175/
https://www.ncbi.nlm.nih.gov/pubmed/38046354
http://dx.doi.org/10.1021/acsomega.3c07412

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688175/
https://www.ncbi.nlm.nih.gov/pubmed/38046354
http://dx.doi.org/10.1021/acsomega.3c07412

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