1. Institute of Chemical Research of Catalonia
  2. Bo Research Group
  3. Uncovering Polyoxometalate Speciation in Hydrothermal Systems by Combining Computational Simulation with X‑ray Total Scattering

ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
Mo01O04-1H_T348_15K.inDownload
output.cmlDownload
Referenced by:

Manuscript title: Uncovering Polyoxometalate Speciation in Hydrothermal Systems by Combining Computational Simulation with X‑ray Total Scattering

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.5c04696

Full metadata record
DC FieldValueLanguage
dc.contributor.authorJunkers, Laura S.-
dc.date.accessioned2025-02-26T07:54:40Z-
dc.date.available2025-06-10T12:05:19Z-
dc.date.created2025-02-26T07:54:39.241183Z-
dc.date.issued2025-02-26T07:54:39.241183Z-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/96830-
dc.descriptionT75, Mo01O04-1H, PBE/TZP single point calc. with temperature-corrected COSMO parameters-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Uncovering Polyoxometalate Speciation in Hydrothermal Systems by Combining Computational Simulation with X‑ray Total Scattering DOI: 10.1021/jacs.5c04696 Journal: J. Am. Chem. Soc.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-373-
dc.relation.urihttp://dx.doi.org/10.1021/jacs.5c04696*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectHydrothermal conditions-
dc.subjectPOMSimulator-
dc.subjectIsopolyoxomolybdates-
dc.subjectHydrothermal synthesis-
dc.subjectPolyoxometalates-
dc.title/single_point_recalculations_Eel/T75 Mo01O04-1H-
dc.typedataset-
dc.date.updated2025-02-26T07:54:40Z-
cml.program.nameADFen
cml.program.version2019en
cml.methodPBEen
cml.basissetTZPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge-1en
cml.formula.genericHMoO4en
cml.calculationtypeSingle pointen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Uncovering Polyoxometalate Speciation in Hydrothermal Systems by Combining Computational Simulation with X‑ray Total Scattering - DOI: 10.19061/iochem-bd-1-373

Show simple item record
Share Facebook Twitter Email


Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/96830

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License