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Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular Dynamics
[Image: see text] Molecular design requires systematic and broadly applicable methods to extract structure–property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an atomic representation originally develope...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10373487/ https://www.ncbi.nlm.nih.gov/pubmed/37395557 http://dx.doi.org/10.1021/acs.jctc.3c00201 |