Research output per year
Research output per year
Description
This contains Grand Canonical Monte Carlo (GCMC) simulations used for this publication. The software used was Music which was edited to enable Open Metal Sites (OMS) specific interaction to be accounted for in simulation, through the use of a modified Morse potential.
This dataset contains simulations for several adsorbates adsorbing onto various Metal Organic Frameworks (MOFs). For furthermore information of what this dataset contains see attached read_me file.
This dataset contains simulations for several adsorbates adsorbing onto various Metal Organic Frameworks (MOFs). For furthermore information of what this dataset contains see attached read_me file.
| Date made available | 1 Dec 2016 |
|---|---|
| Publisher | University of Strathclyde |
| Temporal coverage | 1 Oct 2015 - 30 Nov 2016 |
Research output
- 1 Article
-
A transferable model for adsorption in MOFs with unsaturated metal sites
Campbell, C., Ferreiro-Rangel, C. A., Fischer, M., Gomes, J. R. B. & Jorge, M., 12 Jan 2017, In: Journal of Physical Chemistry C. 121, 1, p. 441−458 18 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile20 Citations (Scopus)206 Downloads (Pure)
Projects
- 1 Finished
-
Doctoral Training Partnership (DTA - University of Strathclyde) | Campbell, Christopher
Jorge, M., Fletcher, A. & Campbell, C.
EPSRC (Engineering and Physical Sciences Research Council)
1/10/14 → 8/05/18
Project: Research Studentship - Internally Allocated
Datasets
-
A Transferable Model for Adsorption in MOFs with Unsaturated Metal Sites- DFT
Campbell, C. (Creator) & Jorge, M. (Supervisor), University of Strathclyde, 1 Dec 2016
DOI: 10.15129/16b6418d-d728-4636-bb28-9d1d0fe42e63, https://www.cp2k.org/
Dataset