ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Halide Electrolyte Effects in the Electrochemical Hydrogenation of Ketones on Copper
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Brennan-Pollak, Conor | |
| dc.contributor.author | Fabregat-Santiago, Francisco | |
| dc.contributor.author | Segura-Sanchis, Elena | |
| dc.contributor.author | Mas-Marzá, Elena | |
| dc.contributor.author | Barrantes, MConsuelo | |
| dc.contributor.author | Fenoll Silvestre, Didac Armand | |
| dc.contributor.author | Garcia Melchor, Max | |
| dc.contributor.author | Solera-Rojas, Jose | |
| dc.contributor.author | Mejuto, Carmen | |
| dc.date.accessioned | 2026-03-24T16:36:28Z | - |
| dc.date.available | 2026-06-25T07:21:43Z | - |
| dc.date.created | 2026-03-24T16:36:14.004814Z | |
| dc.date.issued | 2026-03-24T16:36:14.004814Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/491111 | - |
| dc.description.abstract | i_ads_22_cell_1i_1fcc_freq | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation | Original title: Halide Electrolyte Effects in the Electrochemical Hydrogenation of Ketones on Copper DOI: 10.1021/jacsau.6c00452 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-642 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jacsau.6c00452 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Hydrogenation | |
| dc.subject | Density functional calculations | |
| dc.subject | Surface chemistry | |
| dc.subject | Halides | |
| dc.title | /*I/22 i_ads_22_cell_1i_1fcc_freq | |
| dc.type | dataset | |
| cml.program.name | vasp | |
| cml.program.version | 6.4.2 | |
| cml.program.other | 20Jul23 (build Jul 31 2024 16:08:57) complex | |
| cml.method | DFT | |
| cml.shelltype | Open shell | |
| cml.energy.value | -22.39247656 | |
| cml.energy.units | eV | |
| cml.formula.generic | Cu16I | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Halide_Coverages_JACSAu - DOI: 10.19061/iochem-bd-6-642 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/491111
Item files in Browse 
HTML5 resume (see conditions inside)