Research output per year
Research output per year
Description
This data set includes all input files for molecular dynamics (MD) simulations carried out for the above article. The data is organised into two sections, mirroring the paper: 1) QUBE simulations, including Force Balance parameter optimisation; 2) PolCA simulations.
| Date made available | 17 Feb 2023 |
|---|---|
| Publisher | University of Strathclyde |
Research output
- 1 Article
-
What is the optimal dipole moment for non-polarizable models of liquids?
Jorge, M., Barrera, M. C., Milne, A. W., Ringrose, C. & Cole, D. J., 28 Mar 2023, In: Journal of Chemical Theory and Computation . 19, 6, p. 1790-1804 15 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile9 Citations (Scopus)27 Downloads (Pure)
Projects
- 1 Finished
-
Doctoral Training Partnership (DTP - University of Strathclyde) | Milne, Andrew
Jorge, M. (Principal Investigator), Kivotides, D. (Co-investigator) & Milne, A. (Research Co-investigator)
EPSRC (Engineering and Physical Sciences Research Council)
1/10/15 → 30/06/20
Project: Research Studentship - Internally Allocated
Student theses
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Improving predictions of solvation free energies from non-polarisable models by applying polarisation corrections
Barrera, M. C. (Author), Jorge, M. (Supervisor) & Price, C. J. (Supervisor), 23 Aug 2021Student thesis: Doctoral Thesis
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Integrating polarisation effects into non-polarisable models to better model the self-assembly of mesoporous silica nanomaterials
Milne, A. (Author), Jorge, M. (Supervisor) & Kivotides, D. (Supervisor), 30 Jun 2020Student thesis: Doctoral Thesis