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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2020 | i351207 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -178.21934593; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-3_16ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -398.58709574; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-5_16ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -432.02697663; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-6_16ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -448.62225211; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-4_16ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -415.66171937; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-2_16ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -382.40644323; eV | |||
 | 27-Apr-2020 | /NiNx-saturated/NiN4 NiN4-clean_ | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.97550435; eV | |||
 | 30-Jun-2020 | i35210b | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -184.12778130; eV | |||
 | 30-Jun-2020 | i35210d | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -184.31042282; eV | |||
 | 30-Jun-2020 | i352112 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -184.51885792; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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