Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide

[Image: see text] In this work, we present the first application of the quantum chemical topology force field FFLUX to the solid state. FFLUX utilizes Gaussian process regression machine learning models trained on data from the interacting quantum atom partitioning scheme to predict atomic energies...

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Detalles Bibliográficos
Autores principales: Brown, Matthew L., Skelton, Jonathan M., Popelier, Paul L. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10653110/
https://www.ncbi.nlm.nih.gov/pubmed/37847867
http://dx.doi.org/10.1021/acs.jctc.3c00578

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10653110/
https://www.ncbi.nlm.nih.gov/pubmed/37847867
http://dx.doi.org/10.1021/acs.jctc.3c00578

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