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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,58 +1,58 @@ | ||
| { | ||
| "title":"Electronic Notebook: Anion-Cation Contrast of Caffeine Solvation in Salt Solutions", | ||
| "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 Theoretical Chemistry, Department of Chemistry, Lund University, Sweden", | ||
| "orcid":"0000-0002-9629-9195" | ||
| } | ||
| ], | ||
| "contributors":[ | ||
| { | ||
| "name":"Jan Heyda", | ||
| "type":"Researcher", | ||
| "orcid":"0000-0002-9428-9508", | ||
| "affiliation":"Department of Physical Chemistry, University of Chemistry and Technology, Prague, Czech Republic" | ||
| }, | ||
| { | ||
| "name":"Mikael Lund", | ||
| "orcid":"0000-0001-8178-8175", | ||
| "type":"Researcher", | ||
| "affiliation":"Division of Theoretical Chemistry, Department of Chemistry, Lund University, Sweden" | ||
| }, | ||
| { | ||
| "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", | ||
| "caffeine" | ||
| ], | ||
| "related_identifiers":[ | ||
| { | ||
| "scheme":"url", | ||
| "identifier":"https://github.com/SHervoe-Hansen/Caffeine_solubility", | ||
| "relation":"isSupplementTo" | ||
| }, | ||
| { | ||
| "scheme":"doi", | ||
| "identifier":"10.1039/D1CP04129K", | ||
| "relation":"isSupplementTo" | ||
| } | ||
| ], | ||
| "license":{ | ||
| "id":"CC0-1.0" | ||
| }, | ||
| "access_right":"open", | ||
| "upload_type":"software" | ||
| "title": "Electronic Notebook: Anion-Cation Contrast of Caffeine Solvation in Salt Solutions", | ||
| "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 Theoretical Chemistry, Department of Chemistry, Lund University, Sweden", | ||
| "orcid": "0000-0002-9629-9195" | ||
| } | ||
| ], | ||
| "contributors": [ | ||
| { | ||
| "name": "Jan Heyda", | ||
| "type": "Researcher", | ||
| "orcid": "0000-0002-9428-9508", | ||
| "affiliation": "Department of Physical Chemistry, University of Chemistry and Technology, Prague, Czech Republic" | ||
| }, | ||
| { | ||
| "name": "Mikael Lund", | ||
| "orcid": "0000-0001-8178-8175", | ||
| "type": "Researcher", | ||
| "affiliation": "Division of Theoretical Chemistry, Department of Chemistry, Lund University, Sweden" | ||
| }, | ||
| { | ||
| "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", | ||
| "caffeine" | ||
| ], | ||
| "related_identifiers": [ | ||
| { | ||
| "scheme": "url", | ||
| "identifier": "https://github.com/SHervoe-Hansen/Caffeine_solubility", | ||
| "relation": "isSupplementTo" | ||
| }, | ||
| { | ||
| "scheme": "doi", | ||
| "identifier": "10.1039/D1CP04129K", | ||
| "relation": "isSupplementTo" | ||
| } | ||
| ], | ||
| "license": { | ||
| "id": "CC0-1.0" | ||
| }, | ||
| "access_right": "open", | ||
| "upload_type": "software" | ||
| } |