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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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| Опубликовано в: : | Chem Sci |
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| Главные авторы: | , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
Royal Society of Chemistry
2017
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| Предметы: | |
| Online-ссылка: | 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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