Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning

Vibrational Circular Dichroism (VCD) spectra often differ strongly from one conformer to another, even within the same absolute configuration of a molecule. Simulated molecular VCD spectra typically require expensive quantum chemical calculations for all conformers to generate a Boltzmann averaged t...

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Detalles Bibliográficos
Autores principales: Vermeyen, Tom, Cunha, Ana, Bultinck, Patrick, Herrebout, Wouter
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10338531/
https://www.ncbi.nlm.nih.gov/pubmed/37438485
http://dx.doi.org/10.1038/s42004-023-00944-z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10338531/
https://www.ncbi.nlm.nih.gov/pubmed/37438485
http://dx.doi.org/10.1038/s42004-023-00944-z

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