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Manuscript title: Microenvironment effects in electrochemical CO2 reduction from first-principles multiscale modelling
Journal: Nature Catalysis
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Seemakurthi, Ranga Rohit | - |
| dc.date.accessioned | 2024-04-25T15:43:32Z | - |
| dc.date.available | 2025-09-08T07:34:47Z | - |
| dc.date.created | 2024-04-25T17:43:30.107184+02:00 | - |
| dc.date.issued | 2024-04-25T17:43:30.107184+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/68492 | - |
| dc.description | sol-vs37-on | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Microenvironment effects in electrochemical CO2 reduction from first-principles multiscale modelling DOI: 10.1038/s41929-025-01399-2 Journal: Nature Catalysis | * |
| dc.relation.uri | http://dx.doi.org/10.1038/s41929-025-01399-2 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Ag/111/Li_3_H2O/NEB/H2O_e_H sol_vs37_on | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-04-25T15:43:31Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.5 | en |
| cml.program.other | 31Mar14 (build Jun 18 2014 16:11:06) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -235.05755218 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | H6LiO3Ag72 | 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: | e-CO2R multiscale modelling - DOI: 10.19061/iochem-bd-1-318 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/68492
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