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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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| Publicado no: | Chem Sci |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Royal Society of Chemistry
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5636952/ https://ncbi.nlm.nih.gov/pubmed/29147518 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7sc02267k |
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