Simulating the ghost: quantum dynamics of the solvated electron

The nature of the bulk hydrated electron has been a challenge for both experiment and theory. Here the authors use a machine-learning model trained on MP2 data to achieve an accurate determination of the structure, diffusion mechanisms, and vibrational spectroscopy of the solvated electron.

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Autores principales:	Jingang Lan, Venkat Kapil, Piero Gasparotto, Michele Ceriotti, Marcella Iannuzzi, Vladimir V. Rybkin
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/dc51e1f199894fa881fd645ab3d5512d
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spelling	oai:doaj.org-article:dc51e1f199894fa881fd645ab3d5512d2021-12-02T10:44:12ZSimulating the ghost: quantum dynamics of the solvated electron10.1038/s41467-021-20914-02041-1723https://doaj.org/article/dc51e1f199894fa881fd645ab3d5512d2021-02-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-20914-0https://doaj.org/toc/2041-1723The nature of the bulk hydrated electron has been a challenge for both experiment and theory. Here the authors use a machine-learning model trained on MP2 data to achieve an accurate determination of the structure, diffusion mechanisms, and vibrational spectroscopy of the solvated electron.Jingang LanVenkat KapilPiero GasparottoMichele CeriottiMarcella IannuzziVladimir V. RybkinNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-6 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Jingang Lan Venkat Kapil Piero Gasparotto Michele Ceriotti Marcella Iannuzzi Vladimir V. Rybkin Simulating the ghost: quantum dynamics of the solvated electron
description	The nature of the bulk hydrated electron has been a challenge for both experiment and theory. Here the authors use a machine-learning model trained on MP2 data to achieve an accurate determination of the structure, diffusion mechanisms, and vibrational spectroscopy of the solvated electron.
format	article
author	Jingang Lan Venkat Kapil Piero Gasparotto Michele Ceriotti Marcella Iannuzzi Vladimir V. Rybkin
author_facet	Jingang Lan Venkat Kapil Piero Gasparotto Michele Ceriotti Marcella Iannuzzi Vladimir V. Rybkin
author_sort	Jingang Lan
title	Simulating the ghost: quantum dynamics of the solvated electron
title_short	Simulating the ghost: quantum dynamics of the solvated electron
title_full	Simulating the ghost: quantum dynamics of the solvated electron
title_fullStr	Simulating the ghost: quantum dynamics of the solvated electron
title_full_unstemmed	Simulating the ghost: quantum dynamics of the solvated electron
title_sort	simulating the ghost: quantum dynamics of the solvated electron
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/dc51e1f199894fa881fd645ab3d5512d
work_keys_str_mv	AT jinganglan simulatingtheghostquantumdynamicsofthesolvatedelectron AT venkatkapil simulatingtheghostquantumdynamicsofthesolvatedelectron AT pierogasparotto simulatingtheghostquantumdynamicsofthesolvatedelectron AT micheleceriotti simulatingtheghostquantumdynamicsofthesolvatedelectron AT marcellaiannuzzi simulatingtheghostquantumdynamicsofthesolvatedelectron AT vladimirvrybkin simulatingtheghostquantumdynamicsofthesolvatedelectron
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Simulating the ghost: quantum dynamics of the solvated electron

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