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Manuscript title: Statistical learning predicts the thermochemistry of adsorbed species on transition metals beyond the d-band model
Journal: Nat. Commun.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | García Muelas, Rodrigo | - |
| dc.date.accessioned | 2019-02-12T11:41:48Z | - |
| dc.date.available | 2019-10-17T08:08:22Z | - |
| dc.date.created | 2019-02-12T12:41:46.728+01:00 | - |
| dc.date.issued | 2019-02-12T12:41:46.728+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/18563 | - |
| dc.description | Validation set for Alloy: ol-AgCd-1111. Legend on Nat. Commun. 2018, 9, 526. | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Statistical learning predicts the thermochemistry of adsorbed species on transition metals beyond the d-band model DOI: 10.1038/s41467-019-12709-1 Journal: Nat. Commun. | * |
| dc.relation.uri | http://dx.doi.org/10.1038/s41467-019-12709-1 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Bilinear model | - |
| dc.subject | Alcohols | - |
| dc.subject | Transition Metals | - |
| dc.subject | Principal Component Regression | - |
| dc.subject | d-band center | - |
| dc.subject | Reduction potential | - |
| dc.subject | Bilinear regression | - |
| dc.subject | Principal Component Analysis | - |
| dc.subject | Sugar alcohols | - |
| dc.subject | Thermochemistry | - |
| dc.subject | Biomass upgrade | - |
| dc.title | ol-AgCd-1111 | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-02-12T11:41:48Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -121.84300437 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | CHCd12OAg36 | 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: | Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals - DOI: 10.19061/iochem-bd-1-43 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/18563
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