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Manuscript title: Challenges and Opportunities of Pretrained Machine Learning Interatomic Potentials for Heterogeneous Catalysis
Journal: ACS Catal.
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Loveday, Oliver | |
| dc.date.accessioned | 2026-02-16T16:43:29Z | - |
| dc.date.available | 2026-02-16T17:42:47.414206+01:00 | |
| dc.date.available | 2026-02-16T16:43:29Z | - |
| dc.date.created | 2026-02-16T17:42:47.414206+01:00 | |
| dc.date.issued | 2026-02-16T17:42:47.414206+01:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/114407 | - |
| dc.description.abstract | DFT results for adsorbed CO on a Au(111) surface at BEEF-vdw level. | |
| dc.description.sponsorship | Institute of Chemical Research of Catalonia | |
| dc.description.sponsorship | TotalEnergies | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation | Original title: Challenges and Opportunities of Pretrained Machine Learning Interatomic Potentials for Heterogeneous Catalysis DOI: 10.1021/acscatal.5c08945 Journal: ACS Catal. | |
| dc.relation.ispartof | ACS Catal. | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-420 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acscatal.5c08945 | |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Ab initio calculations | |
| dc.title | /BEEF-vdW/Au(111) CO(ads) | |
| dc.type | dataset | |
| cml.program.name | vasp | |
| cml.program.version | 5.3.5 | |
| cml.program.other | 31Mar14 (build May 05 2016 10:50:16) complex | |
| cml.method | DFT | |
| cml.shelltype | Closed shell | |
| cml.energy.value | -15.79791763 | |
| cml.energy.units | eV | |
| cml.formula.generic | CAu48O | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Chall_Opp_MLIPs_Het_Cat - DOI: 10.19061/iochem-bd-1-420 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/114407
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