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Manuscript title: Tuning and mechanistic insights of metal chalcogenide molecular catalysts for the hydrogen-evolution reaction
Journal: Nat. Commun.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bandeira, Nuno | - |
| dc.date.accessioned | 2018-09-19T15:01:31Z | - |
| dc.date.available | 2019-01-01T15:40:30Z | - |
| dc.date.created | 2018-09-19T17:01:30.124+02:00 | - |
| dc.date.issued | 2018-09-19T17:01:30.124+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/13632 | - |
| dc.description | W2O2S8(2-) | - |
| dc.publisher | (b) Institute of Chemical Research of Catalonia | - |
| dc.publisher | (a) WestCHEM, School of Chemistry, University of Glasgow, Glasgow, G12 8QQ, UK.|| | - |
| dc.publisher | (ICIQ), The Barcelona Institute of Science and Technology, Avgda. Països Catalans 16, 43007 Tarragona, Spain. | - |
| dc.publisher | (f) Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Av. dels Països Catalans, 26, 43007 Tarragona, Spain. | - |
| dc.publisher | (e) Beijing Advanced Innovation Center for Soft Matter Science and Engineering, State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, 100029 Beijing, P. R. China. Email: songyufei@hotmail.com. | - |
| dc.publisher | (d) Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais 1, 1049-001 Lisboa, Portugal. | - |
| dc.publisher | (c) BioISI – BioSystems and Integrative Sciences Institute, Faculdade de Ciências da Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal. | - |
| dc.relation | Original title: Tuning and mechanistic insights of metal chalcogenide molecular catalysts for the hydrogen-evolution reaction DOI: 10.1038/s41467-018-08208-4 Journal: Nat. Commun. | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /0_electrons/0_H+ W2O2S8(2-) | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-09-19T15:01:31Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2017 | en |
| cml.method | DFT | en |
| cml.basisset | TZ2P | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -2 | en |
| cml.energy.value | -3.01446985 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | O2S8W2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Hydrogen_Evolution_Catalysis - DOI: 10.19061/iochem-bd-1-99 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/13632
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