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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |