Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

[Image: see text] We present a fully analytic approach to calculate infrared (IR) and Raman spectra of molecules embedded in complex molecular environments modeled using the fragment-based polarizable embedding (PE) model. We provide the theory for the calculation of analytic second-order geometric...

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Detalles Bibliográficos
Autores principales: Dundas, Karen Oda Hjorth Minde, Beerepoot, Maarten T. P., Ringholm, Magnus, Reine, Simen, Bast, Radovan, List, Nanna Holmgaard, Kongsted, Jacob, Ruud, Kenneth, Olsen, Jógvan Magnus Haugaard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8278393/
https://www.ncbi.nlm.nih.gov/pubmed/34009969
http://dx.doi.org/10.1021/acs.jctc.0c01323

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