Understanding the liquid states of cyclic hydrocarbons containing N, O, and S atoms via the 3D-RISM-KH molecular solvation theory

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DOIResolve DOI: https://doi.org/10.3390/molecules27196563
AuthorSearch for: ORCID identifier: https://orcid.org/0000-0002-4703-0130; Search for: 1ORCID identifier: https://orcid.org/0000-0001-5033-4314
Name affiliation
  1. National Research Council of Canada. Nanotechnology
FormatText, Article
Subjectheterocyclic compounds; molecular solvation theory; 3D-RISM-KH; force field; partial atomic charges; solvation free energy
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PublisherMDPI
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LanguageEnglish
Peer reviewedYes
NRC numberNRC-NANO-241
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Record identifier99c77d59-3a6d-44a9-8099-d4180c517ce9
Record created2022-12-09
Record modified2022-12-09
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