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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

DOI: 10.1016/j.electacta.2026.148795

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DC FieldValueLanguage
dc.contributor.authorBrennan-Pollak, Conor
dc.date.accessioned2026-01-19T11:08:16Z-
dc.date.available2026-04-08T16:13:37Z-
dc.date.created2026-01-19T11:45:34.80356+01:00
dc.date.issued2026-01-19T11:45:34.80356+01:00
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/484136-
dc.description.abstractag_h_5_hcp_freq
dc.publisherCIC energiGUNE,
dc.relationOriginal 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.urihttp://dx.doi.org/10.1016/j.electacta.2026.148795*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectSurface chemistry
dc.subjectElectrochemistry
dc.subjectDensity functional calculations
dc.titleag_h_5_hcp_freq
dc.typedataset
cml.program.namevasp
cml.program.version5.4.4
cml.program.other18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex
cml.methodDFT
cml.shelltypeOpen shell
cml.energy.value-26.07584870
cml.energy.unitseV
cml.formula.genericH5Ag16
cml.calculationtypeFrequencies
cml.hassolventfalse
cml.hasvibrationalfrequenciestrue
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:CP_Coverages_ElectrochimActa - DOI: 10.19061/iochem-bd-6-614

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