Machine learning molecular dynamics for the simulation of infrared spectra††Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02267k
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DOI: 10.1039/c7sc02267k
Abstract: Artificial neural networks are combined with molecular dynamics to simulate molecular infrared spectra including anharmonicities and temperature effects. read more here.
Keywords: machine learning; molecular dynamics; learning molecular; infrared spectra ... See more keywords