Research output per year
Research output per year
Description
Contains:
- Input files for Grand Canonical Monte Carlo (GCMC) simulations of CO2 adsorption isotherms in metal organic frameworks (MOFs) for various force fields using RASPA 2.0.45
- Input files for structure geometry optimisation calculations using VASP 6.1.2
- Data for the determination of experimental consensus isotherms.
Formats include plain text files, .xlsx, .ods and .csv. See README for further information.
- Input files for Grand Canonical Monte Carlo (GCMC) simulations of CO2 adsorption isotherms in metal organic frameworks (MOFs) for various force fields using RASPA 2.0.45
- Input files for structure geometry optimisation calculations using VASP 6.1.2
- Data for the determination of experimental consensus isotherms.
Formats include plain text files, .xlsx, .ods and .csv. See README for further information.
| Date made available | 31 Jul 2025 |
|---|---|
| Publisher | University of Strathclyde |
Research output
- 1 Article
-
Systematic assessment of generic force fields for CO2 adsorption in metal-organic frameworks
McCready, C., Asif, K., Blaney, R., Gomes, J. R. B., Fletcher, A. & Jorge, M., 1 Nov 2025, In: Microporous and Mesoporous Materials. 397, 13 p., 113788.Research output: Contribution to journal › Article › peer-review
Open AccessFile11 Downloads (Pure)
Projects
- 1 Finished
-
Engineering many-body quantum states and dissipative dynamics in quantum simulators | McCready, Connaire
Jorge, M. (Principal Investigator), Fletcher, A. (Co-investigator) & McCready, C. (Research Co-investigator)
EPSRC (Engineering and Physical Sciences Research Council)
1/10/19 → 1/02/25
Project: Research - Internally Allocated