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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): 681 to 700 of 3367
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Feb-2019 | ol-CuNi-1311 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -216.60674611; eV | |||
 | 12-Feb-2019 | ol-CuOs-1001 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -259.28172331; eV | |||
 | 12-Feb-2019 | ol-CuPd-2222 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -227.94203474; eV | |||
 | 12-Feb-2019 | ol-CuPd-2223 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -228.23173498; eV | |||
 | 12-Feb-2019 | ol-CuRh-2421 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -255.94309205; eV | |||
 | 12-Feb-2019 | ol-CuRu-2001 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.44834741; eV | |||
 | 12-Feb-2019 | ol-IrAg-2315 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -370.37636867; eV | |||
 | 12-Feb-2019 | ol-IrAu-2312 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -378.33900054; eV | |||
 | 12-Feb-2019 | ol-IrCo-2325 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -426.77547089; eV | |||
 | 12-Feb-2019 | ol-IrOs-2222 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -472.41935125; eV | |||
 | 12-Feb-2019 | ol-IrOs-2421 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -479.55577417; eV | |||
 | 12-Feb-2019 | ol-IrPd-2214 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -399.60107665; eV | |||
 | 12-Feb-2019 | ol-IrPt-2221 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -417.43595628; eV | |||
 | 12-Feb-2019 | ol-IrRu-1212 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -433.12742400; eV | |||
 | 12-Feb-2019 | ol-IrRu-2424 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -456.54645137; eV | |||
 | 12-Feb-2019 | ol-NiCu-1401 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -256.17277877; eV | |||
 | 12-Feb-2019 | ol-NiFe-2201 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -308.23066637; eV | |||
 | 12-Feb-2019 | ol-NiPd-0101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -250.80964894; eV | |||
 | 12-Feb-2019 | ol-NiPd-2512 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -290.10842569; eV | |||
 | 12-Feb-2019 | ol-NiZn-1301 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -224.19794061; eV |
Collection's Items (Sorted by Submit Date in Descending order): 681 to 700 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