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A new topological descriptor for water network structure

Bulk water molecular dynamics simulations based on a series of atomistic water potentials (TIP3P, TIP4P/Ew, SPC/E and OPC) are compared using new techniques from the field of topological data analysis. The topological invariants (the different degrees of homology) derived from each simulation frame...

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Detalles Bibliográficos
Autores principales: Steinberg, Lee, Russo, John, Frey, Jeremy
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6617667/
https://www.ncbi.nlm.nih.gov/pubmed/31292766
http://dx.doi.org/10.1186/s13321-019-0369-0