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Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals Collection home page
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DOI: 10.19061/iochem-bd-1-43
This dataset derived results are published in:
Manuscript title: Statistical learning predicts the thermochemistry of adsorbed species on transition metals beyond the d-band model
Journal: Nat. Commun.
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Collection's Items (Sorted by Submit Date in Descending order): 721 to 740 of 3367
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Feb-2019 | ol-PdAg-2425 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -260.24484977; eV | |||
 | 12-Feb-2019 | ol-PdAg-2611 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -261.84055851; eV | |||
 | 12-Feb-2019 | ol-PdAu-2211 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -252.58727978; eV | |||
 | 12-Feb-2019 | ol-PdCd-2501 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -229.23159154; eV | |||
 | 12-Feb-2019 | ol-PdCu-2111 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -251.86096618; eV | |||
 | 12-Feb-2019 | ol-PdCu-2324 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -266.40147574; eV | |||
 | 12-Feb-2019 | ol-PdCu-2421 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -270.70953720; eV | |||
 | 12-Feb-2019 | ol-PdFe-1011 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -290.42399295; eV | |||
 | 12-Feb-2019 | ol-PdFe-2324 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -316.23412429; eV | |||
 | 12-Feb-2019 | ol-PdFe-2501 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -309.89565740; eV | |||
 | 12-Feb-2019 | ol-PdPt-2223 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -291.57505612; eV | |||
 | 12-Feb-2019 | ol-PdRe-2201 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -345.59900476; eV | |||
 | 12-Feb-2019 | ol-PdRe-2425 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -365.46010667; eV | |||
 | 12-Feb-2019 | ol-PdRh-1312 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -287.05487265; eV | |||
 | 12-Feb-2019 | ol-PdRu-2302 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -308.79309924; eV | |||
 | 12-Feb-2019 | ol-PtAg-2521 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -294.25448195; eV | |||
 | 12-Feb-2019 | ol-PtCd-1101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -233.60253295; eV | |||
 | 12-Feb-2019 | ol-PtCo-2421 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -336.63108765; eV | |||
 | 12-Feb-2019 | ol-PtCo-2423 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -336.59288161; eV | |||
 | 12-Feb-2019 | ol-PtFe-2313 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -341.84656383; eV |
Collection's Items (Sorted by Submit Date in Descending order): 721 to 740 of 3367
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Subject
- 2018 Principal Component Analysis
- 1094 Alcohols
- 1094 Bilinear model
- 1094 Bilinear regression
- 1094 Biomass upgrade
- 1094 d-band center
- 1094 Principal Component Regression
- 1094 Reduction potential
- 1094 Sugar alcohols
- 1094 Thermochemistry
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Program name
- 3365 vasp
Date issued
- 1 2017
Calculation type
Method
- 1097 DFT