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Encapsulation of a Water Molecule inside C(60) Fullerene: The Impact of Confinement on Quantum Features

[Image: see text] We introduce an efficient quantum fully coupled computational scheme within the multiconfiguration time-dependent Hartree (MCTDH) approach to handle the otherwise extremely costly computations of translational–rotational–vibrational states and energies of light-molecule endofullene...

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Detalles Bibliográficos
Autores principales:	Carrillo-Bohórquez, Orlando, Valdés, Álvaro, Prosmiti, Rita
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444341/ https://www.ncbi.nlm.nih.gov/pubmed/34420292 http://dx.doi.org/10.1021/acs.jctc.1c00662

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