ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bruix, Albert | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-12-27T21:16:17Z | - |
| dc.date.available | 2023-12-27T21:16:17Z | - |
| dc.date.created | 2023-12-27T22:16:15.183+01:00 | - |
| dc.date.issued | 2023-12-27T22:16:15.183+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/315212 | - |
| dc.description | Figure3_Pt303Ni100Zr2_cn12_pt-bond6_ni-bond6_zr-bond0_relax_-2275.756 | - |
| dc.publisher | Universitat de Barcelona | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | monte carlo | - |
| dc.subject | Ni | - |
| dc.subject | dft | - |
| dc.subject | alloys | - |
| dc.subject | nanoalloys | - |
| dc.subject | Pt | - |
| dc.subject | Zr | - |
| dc.subject | Nanoparticles | - |
| dc.subject | oxygen reduction reaction | - |
| dc.subject | global optimization | - |
| dc.title | Figure3_Pt303Ni100Zr2_cn12_pt-bond6_ni-bond6_zr-bond0_relax_-227 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-12-27T21:16:17Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -2275.75566353 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Ni100Pt303Zr2 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | PtNiZr_trimetallic_NP - DOI: 10.19061/iochem-bd-6-325 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/315212
Item files in Browse 
HTML5 resume (see conditions inside)