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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Apr-2020 | /Ni-nanoparticle/Ni(211) Ni(211)-co2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -413.43575829; eV | |||
 | 27-Apr-2020 | /Ni-nanoparticle/Ni(211) NI(211)-co | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -276.87221381; eV | |||
 | 27-Apr-2020 | /Ni-nanoparticle/Ni(211) Ni(211)-h | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -394.20933590; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Ru/CCl hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -306.23922868; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Ru/CCl top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -305.13115026; eV | |||
 | 30-Jun-2020 | i352105 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -185.12009403; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(100) Ni(100)-co-10_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -417.44262263; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(100) Ni(100)-co-11_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -432.51583810; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(100) Ni(100)-co-12_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -445.29352342; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(100) Ni(100)-co-9_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -403.53009148; eV |
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- 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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