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Referenced by:
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 | 2018-09-19T15:01:04Z | - |
dc.date.available | 2019-01-01T15:40:32Z | - |
dc.date.created | 2018-09-19T17:01:03.119+02:00 | - |
dc.date.issued | 2018-09-19T17:01:03.119+02:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/13623 | - |
dc.description | Mo2O2S8H | - |
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/1_H+/Mo2O2S8H B1 | - |
dc.type | dataset | - |
dc.date.updated | 2018-09-19T15:01:04Z | - |
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 | -1 | en |
cml.energy.value | -2.94759396 | en |
cml.energy.units | Eh | en |
cml.formula.generic | HMo2O2S8 | 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/100/13623