Sample simulation files for "Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields"

doi:10.4121/00da62fc-9204-435c-a627-1ba2bde58bc1.v1
The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/00da62fc-9204-435c-a627-1ba2bde58bc1
Datacite citation style:
Parsa Habibi; Mert Polat; Samuel Blazquez; Carlos Vega; Poulumi Dey et. al. (2024): Sample simulation files for "Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/00da62fc-9204-435c-a627-1ba2bde58bc1.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite
Dataset

Sample simulations input/output files used for the publication titled "Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields". Please read the README files for more details and refer to the main manuscript for more details: https://pubs.acs.org/doi/full/10.1021/acs.jpclett.4c00428

history
  • 2024-04-25 first online, published, posted
publisher
4TU.ResearchData
format
BRICK-CFCMC software input / output text files
organizations
TU Delft, Faculty of Mechanical Engineering, Department Process & Energy, Engineering Thermodynamics
TU Delft; Faculty of Mechanical Engineering, Department of Materials Science and Engineering
Universidad Complutense de Madrid, Facultad de Ciencias Químicas, Departamento de Química Física

DATA

files (1)