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Machine learning molecular dynamics for the simulation of infrared spectra

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects – typically neglected b...

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Detalles Bibliográficos
Autores principales: Gastegger, Michael, Behler, Jörg, Marquetand, Philipp
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5636952/
https://www.ncbi.nlm.nih.gov/pubmed/29147518
http://dx.doi.org/10.1039/c7sc02267k