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., 24 Feb 2023, (E-pub ahead of print) In: Journal of Chemical Theory and Computation . 15 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile
Projects
- 1 Finished
-
Doctoral Training Partnership (DTP - University of Strathclyde) | Milne, Andrew
Jorge, M., Kivotides, D. & Milne, A.
EPSRC (Engineering and Physical Sciences Research Council)
1/10/15 → 30/06/20
Project: Research Studentship - Internally Allocated
Student theses
-
Improving predictions of solvation free energies from non-polarisable models by applying polarisation corrections
Author: Barrera, M. C., 23 Aug 2021Supervisor: Jorge, M. (Supervisor) & Price, C. J. (Supervisor)
Student thesis: Doctoral Thesis
-
Integrating polarisation effects into non-polarisable models to better model the self-assembly of mesoporous silica nanomaterials
Author: Milne, A., 30 Jun 2020Supervisor: Jorge, M. (Supervisor) & Kivotides, D. (Supervisor)
Student thesis: Doctoral Thesis