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): 1 to 20 of 3367
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Nov-2019 | Additional documents | García Muelas, Rodrigo | - | - | - | - | - | - | - | - |
 | 26-Nov-2019 | Methane | García Muelas, Rodrigo | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -24.05681734; eV | |||
 | 26-Nov-2019 | Hydrogen | García Muelas, Rodrigo | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -6.76639487; eV | |||
 | 26-Nov-2019 | Water | García Muelas, Rodrigo | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -14.21877278; eV | |||
 | 12-Feb-2019 | sa-AgAu-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -126.08524327; eV | |||
 | 12-Feb-2019 | sa-AgCd-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -123.78857640; eV | |||
 | 12-Feb-2019 | sa-AgCo-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -127.96298435; eV | |||
 | 12-Feb-2019 | sa-AgCu-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -125.85286885; eV | |||
 | 12-Feb-2019 | sa-AgFe-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -128.16850363; eV | |||
 | 12-Feb-2019 | sa-AgIr-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -129.74410496; eV | |||
 | 12-Feb-2019 | sa-AgNi-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -127.08435025; eV | |||
 | 12-Feb-2019 | sa-AgOs-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -130.41531441; eV | |||
 | 12-Feb-2019 | sa-AgPd-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -127.86628519; eV | |||
 | 12-Feb-2019 | sa-AgPt-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -128.54281494; eV | |||
 | 12-Feb-2019 | sa-AgRe-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -130.89289156; eV | |||
 | 12-Feb-2019 | sa-AgRh-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -128.85846519; eV | |||
 | 12-Feb-2019 | sa-AgRu-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -129.31474954; eV | |||
 | 12-Feb-2019 | sa-AgZn-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -123.90690372; eV | |||
 | 12-Feb-2019 | sa-AuAg-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -150.31645384; eV | |||
 | 12-Feb-2019 | sa-AuCd-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -149.00839253; eV |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 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