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Manuscript title: An end-to-end framework for reactivity in heterogeneous catalysis
Journal: Nat Chem Eng
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Morandi, Santiago | - |
| dc.date.accessioned | 2024-06-18T07:24:29Z | - |
| dc.date.available | 2026-01-13T14:11:59Z | - |
| dc.date.created | 2024-06-18T09:24:27.570368+02:00 | - |
| dc.date.issued | 2024-06-18T09:24:27.570368+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/70521 | - |
| dc.description | 1212-1111 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: An end-to-end framework for reactivity in heterogeneous catalysis DOI: 10.1038/s44286-026-00361-8 Journal: Nat Chem Eng | * |
| dc.relation.uri | http://dx.doi.org/10.1038/s44286-026-00361-8 | * |
| 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.subject | Adsorption | - |
| dc.subject | Transition metals | - |
| dc.subject | Heterogeneous catalysis | - |
| dc.title | /Transition_states/Zn/0001 1212-1111 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-06-18T07:24:29Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.3 | en |
| cml.program.other | 18Dez12 (build Jan 17 2013 15:17:09) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.formula.generic | CH2OZn48 | 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: | GAME-Net-UQ - DOI: 10.19061/iochem-bd-1-328 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/70521
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