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Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, a...

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Detalles Bibliográficos
Autores principales:	Ruiz Pestana, Luis, Mardirossian, Narbe, Head-Gordon, Martin, Head-Gordon, Teresa
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Royal Society of Chemistry 2017
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6092720/ https://www.ncbi.nlm.nih.gov/pubmed/30155200 http://dx.doi.org/10.1039/c6sc04711d

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