Analysis of the interaction between Keplerate nanocapsules and their anionic ligands Collection home page

Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-33

This dataset derived results are published in:

Manuscript title: Anions coordinating anions: Analysis of the interaction between anionic Keplerate nanocapsules and their anionic ligands

Journal: PCCP

DOI: 10.1039/C6CP08511C

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 40
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Dec-2016negativemodel_FMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016positivemodel_H2PO2Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016positivemodel_SO4Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016negativemodel_EMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016negativemodel_H2PO2Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016positivemodel_SO3Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016negativemodel_DMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016positivemodel_HSO4Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016fullcapsule_HCO3Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016negativemodel_CO3Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016positivemodel_HCOOMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016negativemodel_CH3COOMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016negativemodel_CMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016negativemodel_BMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016negativemodel_AMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016positivemodel_HCO3Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016positivemodel_FMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016positivemodel_EMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016positivemodel_DMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016negativemodel_SO4Melgar, DoloresADF; 2012; 01Single pointDFT--
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 40
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