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Manuscript title: When do constant-charge and constant-potential computational simulations agree? A dipole-based framework for predicting electrochemical surface coverages
Journal: Electrochim. Acta
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Brennan-Pollak, Conor | |
| dc.date.accessioned | 2026-01-19T11:10:11Z | - |
| dc.date.available | 2026-04-08T16:14:00Z | - |
| dc.date.created | 2026-01-19T11:44:56.412784+01:00 | |
| dc.date.issued | 2026-01-19T11:44:56.412784+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/484367 | - |
| dc.description.abstract | au_constant_potential_oh_1_bader_ads | |
| dc.publisher | CIC energiGUNE, | |
| dc.relation | Original title: When do constant-charge and constant-potential computational simulations agree? A dipole-based framework for predicting electrochemical surface coverages DOI: 10.1016/j.electacta.2026.148795 Journal: Electrochim. Acta | * |
| dc.relation.uri | http://dx.doi.org/10.1016/j.electacta.2026.148795 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Surface chemistry | |
| dc.subject | Electrochemistry | |
| dc.subject | Density functional calculations | |
| dc.title | au_constant_potential_oh_1_bader_ads | |
| dc.type | dataset | |
| cml.program.name | vasp | |
| cml.program.version | 6.2.0 | |
| cml.program.other | 18Jan21 (build Sep 03 2021 22:41:43) complex | |
| cml.method | DFT | |
| cml.shelltype | Open shell | |
| cml.energy.value | -8.09291065 | |
| cml.energy.units | eV | |
| cml.formula.generic | HO | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | CP_Coverages_ElectrochimActa - DOI: 10.19061/iochem-bd-6-614 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/484367
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