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| DOI | Trouver le DOI : https://doi.org/10.3390/molecules27196563 |
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| Auteur | Rechercher : Roy, DipankarIdentifiant ORCID : https://orcid.org/0000-0002-4703-0130; Rechercher : Kovalenko, Andriy1Identifiant ORCID : https://orcid.org/0000-0001-5033-4314 |
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| Affiliation | - Conseil national de recherches du Canada. Nanotechnologie
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| Format | Texte, Article |
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| Sujet | heterocyclic compounds; molecular solvation theory; 3D-RISM-KH; force field; partial atomic charges; solvation free energy |
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| Résumé | The 3D-reference interaction site model (3D-RISM) molecular solvation theory in combination with the Kovalenko–Hirata (KH) closure is extended to seven heterocyclic liquids to understand their liquid states and to test the performance of the theory in solvation free energy (SFE) calculations of solutes in select solvents. The computed solvent site distribution profiles were compared with the all-atom molecular dynamics (MD) simulations, showing comparable performances. The computational results were compared against the structural parameters for liquids, whenever available, as well as against the experimental SFEs. The liquids are found to have local ordered structures held together via weak interactions in both the RISM and MD simulations. The 3D-RISM-KH computed SFEs are in good agreement with the benchmark values for the tetrahydrothiophene-S,S-dioxide, and showed comparatively larger deviations in the case of the SFEs in the tetrahydrofuran continuum. |
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| Date de publication | 2022-10-04 |
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| Maison d’édition | MDPI |
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| Licence | |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Numéro du CNRC | NRC-NANO-241 |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 99c77d59-3a6d-44a9-8099-d4180c517ce9 |
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| Enregistrement créé | 2022-12-09 |
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| Enregistrement modifié | 2022-12-09 |
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