.zenodo.json

{
  "title": "Electronic notebook: Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects (GAFF/SPCE/Heyda force field)",
  "description": "This repository contains electronic notebooks (Jupyter) for reproducing the simulation results in the work titled above",
  "creators": [
    {
      "name": "Stefan Hervø-Hansen",
      "affiliation": "Division of Chemical Engineering, Graduate School of Engineering Science, Osaka University, Japan",
      "orcid": "0000-0002-9629-9195"
    }
  ],
  "contributors": [
    {
      "name": "Daoyang Lin",
      "type": "Researcher",
      "affiliation": "Division of Chemical Engineering, Graduate School of Engineering Science, Osaka University, Japan"
    },
    {
      "name": "Kento Kasahara",
      "orcid": "0000-0001-7138-250X",
      "type": "Researcher",
      "affiliation": "Division of Chemical Engineering, Graduate School of Engineering Science, Osaka University, Japan"
    },
    {
      "name": "Nobuyuki Matubayasi",
      "orcid": "0000-0001-7176-441X",
      "type": "Researcher",
      "affiliation": "Division of Chemical Engineering, Graduate School of Engineering Science, Osaka University, Japan"
    }
  ],
  "keywords": [
    "reproducible science",
    "electronic notebooks",
    "chemistry",
    "molecular dynamics",
    "solvation",
    "free energy calculations",
    "energy representation theory",
    "alcohols",
    "alkanes"
  ],
  "related_identifiers": [
    {
      "scheme": "url",
      "identifier": "https://github.com/SHervoe-Hansen/SI-Excluded-Volume-Formation",
      "relation": "isSupplementTo"
    },
    {
      "scheme": "doi",
      "identifier": "10.5281/zenodo.8307836",
      "relation": "isSupplementTo"
    },
    {
      "scheme": "doi",
      "identifier": "10.1039/D3SC04617F",
      "relation": "isSupplementTo"
    }
  ],
  "license": {
    "id": "cc-by-4.0"
  },
  "access_right": "open",
  "upload_type": "software"
}