"Machine learning molecular dynamics for the simulation of infrared spectra† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02267k"

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Machine learning molecular dynamics for the simulation of infrared spectra† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02267k

Artificial neural networks are combined with molecular dynamics to simulate molecular infrared spectra including anharmonicities and temperature effects. Click to show full abstract

Artificial neural networks are combined with molecular dynamics to simulate molecular infrared spectra including anharmonicities and temperature effects.

Keywords: machine learning; molecular dynamics; learning molecular; infrared spectra; simulation infrared; dynamics simulation

Journal Title: Chemical Science
Year Published: 2017

Link to full text (if available)

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