Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework

[Image: see text] We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute–solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many existing continuum solvation mode...

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Detalles Bibliográficos
Autores principales: Gerez S, Gabriel A., Di Remigio Eikås, Roberto, Jensen, Stig Rune, Bjørgve, Magnar, Frediani, Luca
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10100532/
https://www.ncbi.nlm.nih.gov/pubmed/36933225
http://dx.doi.org/10.1021/acs.jctc.2c01098

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10100532/
https://www.ncbi.nlm.nih.gov/pubmed/36933225
http://dx.doi.org/10.1021/acs.jctc.2c01098

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