Referenced by:
Manuscript title: Differences in solvation thermodynamics of oxygenates at Pt/Al2O3 perimeter versus Pt(111) terrace sites
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Garcia, Ricardo | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2023-01-05T15:37:06Z | - |
dc.date.available | 2023-01-05T15:37:06Z | - |
dc.date.created | 2023-01-05T16:37:03.088+01:00 | - |
dc.date.issued | 2023-01-05T16:37:03.088+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/254799 | - |
dc.description | Perimeter CO | - |
dc.publisher | Barcelona Supercomputing Center | - |
dc.relation | Original title: Differences in solvation thermodynamics of oxygenates at Pt/Al2O3 perimeter versus Pt(111) terrace sites | * |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Supported catalysts | - |
dc.subject | Solvent effects | - |
dc.title | AA_Pt4_CO | - |
dc.type | dataset | - |
dc.date.updated | 2023-01-05T15:37:06Z | - |
cml.program.name | vasp | en |
cml.program.version | 5.4.4 | en |
cml.program.other | 18Apr17-6-g9f103f2a35 (build Sep 14 2020 08:52:35) complex | en |
cml.method | DFT | en |
cml.shelltype | Open shell | en |
cml.energy.value | -627.56992917 | en |
cml.energy.units | eV | en |
cml.formula.generic | CAl32O49Pt4 | en |
cml.calculationtype | Single point | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Ricardo_Garcia |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/254799