Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach.

Ernst, Michelle; Poreba, Tomasz; Gnägi, Lars; Gryn'ova, Ganna.

Ernst M; Computational Carbon Chemistry Group, Heidelberg Institute for Theoretical Studies (HITS gGmbH), 69118Heidelberg, Germany.
Poreba T; Interdisciplinary Center for Scientific Computing, Heidelberg University, 69120Heidelberg, Germany.
Gnägi L; European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000Grenoble, France.
Gryn'ova G; Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, 52074Aachen, Germany.

J Phys Chem C Nanomater Interfaces ; 127(1): 523-531, 2023 Jan 12.

Article en En | MEDLINE | ID: mdl-36660093

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2023 Tipo del documento: Article

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2023 Tipo del documento: Article