ioChem-BD Browse module - collection page
Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals Collection home page
Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.
Please use this identifier to cite or link to this collection:
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.
Browse
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
Discover
Subject
- 1094 Transition Metals
- 924 Adsorption
- 924 Biomass
- 924 Cadmium
- 924 Copper
- 924 Ethanol
- 924 Ethylene glycol
- 924 Gold
- 924 Hydrogen
- 924 Iridium
- < previous next >
Program name
- 3365 vasp
Date issued
- 1 2017
Calculation type
Method
- 1097 DFT