Article ; Online: Performance of van der Waals Corrected Functionals for Guest Adsorption in the M
The journal of physical chemistry. A
2017 Volume 121, Issue 21, Page(s) 4139–4151
Abstract: ... different functionals for the M ...
Abstract | Small-molecule binding in metal-organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of density functional theory (DFT) calculations using nine different functionals for the M |
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Language | English |
Publishing date | 2017-05-18 |
Publishing country | United States |
Document type | Journal Article |
ISSN | 1520-5215 |
ISSN (online) | 1520-5215 |
DOI | 10.1021/acs.jpca.7b00076 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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