Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water

[Image: see text] We present here the first application of the quantum chemical topology force field FFLUX to condensed matter simulations. FFLUX offers many-body potential energy surfaces learnt exclusively from ab initio data using Gaussian process regression. FFLUX also includes high-rank, polari...

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Detalles Bibliográficos
Autores principales: Symons, Benjamin C. B., Popelier, Paul L. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9476653/
https://www.ncbi.nlm.nih.gov/pubmed/35939826
http://dx.doi.org/10.1021/acs.jctc.2c00311

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9476653/
https://www.ncbi.nlm.nih.gov/pubmed/35939826
http://dx.doi.org/10.1021/acs.jctc.2c00311

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