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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -290.36444055; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl AuPd3(100)-p(3x3)-AuPd-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -340.66864855; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -287.89347684; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -286.10463689; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -290.02412356; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -259.07706554; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -291.19978252; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -286.77030250; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -291.66384394; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -289.63282849; eV |
Results 9701-9710 of 37240 (Search time: 0.014 seconds).
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Subject
- 4109 Electrochemical CO₂ reduction
- 3239 Carbon
- 3031 Pyridinic
- 3031 Pyrrolic
- 3021 Graphene
- 3021 Single Atom Catalyst
- 2971 Nitrogen
- 2449 Explicit solvation
- 2127 Hubbard
- 2051 Copper
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Program name
- 37239 vasp
Calculation type
- 29205 Geometry optimization
- 5552 Single point
- 2091 Frequencies
- 188 N/A
- 140 Ab-Initio Molecular Dynamics
- 64 Improved Dimer Method