An on-the-fly deep neural network for simulating time-resolved spectroscopy: predicting the ultrafast ring opening dynamics of 1,2-dithiane

Autor:	Clelia Middleton, Conor D. Rankine, Thomas J. Penfold
Rok vydání:	2023
Předmět:	General Physics and Astronomy Physical and Theoretical Chemistry
Zdroj:	Physical Chemistry Chemical Physics. 25:13325-13334
ISSN:	1463-9084 1463-9076
DOI:	10.1039/d3cp00510k
Popis:	A deep neural network to convert excited-state molecular dynamics simulations into time-resolved spectroscopic signals is developed. Its potential is demonstrated by probing dynamics of the ring opening of 1,2-dithiane using sulphur K-edge X-ray absorption spectroscopy.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3dc304537fbdade823cf6f30cb76cb19 https://doi.org/10.1039/d3cp00510k Zobrazit plný text záznamu