| Title: |
Effect of unwanted guest molecules on the stacking configuration of covalent organic frameworks: a periodic energy decomposition analysis |
| Authors: |
Wonanke, A. D. Dinga; Addicoat, Matthew A. |
| Contributors: |
Engineering and Physical Sciences Research Council |
| Source: |
Physical Chemistry Chemical Physics ; volume 24, issue 25, page 15494-15501 ; ISSN 1463-9076 1463-9084 |
| Publisher Information: |
Royal Society of Chemistry (RSC) |
| Publication Year: |
2022 |
| Description: |
Periodic energy decomposition analysis shows the accuracy of GFN-xTB vs. PBE-D3/TZ2P for the PES of empty and guest-containing COF-1. |
| Document Type: |
article in journal/newspaper |
| Language: |
English |
| DOI: |
10.1039/d2cp00017b |
| Availability: |
https://doi.org/10.1039/d2cp00017b; http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP00017B |
| Rights: |
http://creativecommons.org/licenses/by/3.0/ |
| Accession Number: |
edsbas.A4CD0855 |
| Database: |
BASE |