ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
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 | 2024-04-25T15:46:41Z | - |
| dc.date.available | 2025-09-08T07:35:22Z | - |
| dc.date.created | 2024-04-25T17:46:40.492326+02:00 | - |
| dc.date.issued | 2024-04-25T17:46:40.492326+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/68556 | - |
| dc.description | TS | - |
| 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/100/K_3_H2O/NEB/CO2+H2O_e_COOH TS | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-04-25T15:46:41Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -253.17081811 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | CH6O5KAg72 | 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/100/68556
Item files in Browse 
HTML5 resume (see conditions inside)