Beyond the Status Quo: Density Functional Tight Binding and Neural Network Potentials as a Versatile Simulation Strategy to Characterize Host–Guest Interactions in Metal- and Covalent Organic Frameworks-Reference-Cited by-同舟云学术

Beyond the Status Quo: Density Functional Tight Binding and Neural Network Potentials as a Versatile Simulation Strategy to Characterize Host–Guest Interactions in Metal- and Covalent Organic Frameworks

Published:2023-06-23 Issue:26 Volume:14 Page:6018-6027
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Hofer Thomas S.¹^ORCID,Listyarini Risnita Vicky¹^ORCID,Hajdarevic Emir¹²,Maier Lukas¹,Purtscher Felix R. S.¹^ORCID,Gamper Jakob¹,Hanser Friedrich²

Affiliation:

1. Institute of General, Inorganic and Theoretical Chemistry, Center for Chemistry and Biomedicine, University of Innsbruck, Innrain 80-82, A-6020 Innsbruck, Austria

2. Institute of Electrical and Biomedical Engineering, UMIT Tirol, Eduard-Wallnöfer-Zentrum 1, A-6060 Hall in Tirol, Austria

Funder

Austrian Science Fund

OeAD-GmbH

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c00941

Reference57 articles.

1. Emerging applications of zeolites in catalysis, separation and host–guest assembly